O=C([O-])C1=CC=C(S(=O)(=O)NC2=CC=C3[NH+]=C4CCCN4C(=O)C3=C2)C=C1	REAL300000312093	1	42	0.0	-77.41	367.55	6.56	-70.85
CC1=CC=C(S(=O)(=O)NC2=CC=C3[NH+]=C4CCCN4C(=O)C3=C2)C=C1C(=O)[O-]	REAL300000312095	1	45	0.0	-82.33	387.26	7.20	-75.13
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1=CC=C2[NH+]=C3CCCN3C(=O)C2=C1	REAL300000312104	1	45	0.0	-73.03	379.06	7.43	-65.60
CC1=CC(S(=O)(=O)NC2=CC=C3[NH+]=C4CCCN4C(=O)C3=C2)=CC=C1C(=O)[O-]	REAL300000312105	1	45	0.0	-70.84	383.53	7.08	-63.76
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2)=C1Cl	REAL300000393996	1	32	0.0	-63.67	314.21	1.23	-62.44
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000393997	1	40	0.0	-71.76	357.17	2.59	-69.17
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)=C1Cl	REAL300000393998	1	32	0.0	-64.82	309.67	1.21	-63.61
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)=C1Cl	REAL300000393999	1	32	0.0	-67.03	309.69	1.20	-65.83
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394000	1	36	0.0	-68.05	325.80	1.28	-66.77
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1Cl	REAL300000394001	1	36	0.0	-68.31	341.12	2.49	-65.82
CC1=CC=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394002	1	35	0.0	-66.10	325.72	1.74	-64.36
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)=C1Cl	REAL300000394003	1	32	0.0	-57.80	322.77	1.75	-56.05
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)=C1Cl	REAL300000394004	1	32	0.0	-59.58	322.18	1.59	-57.99
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=C1C	REAL300000394005	1	38	0.0	-66.51	341.51	2.46	-64.05
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)=C1Cl	REAL300000394006	1	32	0.0	-61.52	308.49	1.34	-60.18
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1Cl	REAL300000394007	1	38	0.0	-65.57	353.23	2.79	-62.78
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(C(=O)[O-])=CS2)=C1Cl	REAL300000394008	1	29	0.0	-63.65	302.85	0.22	-63.43
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394009	1	35	0.0	-66.21	325.26	1.95	-64.26
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1Cl	REAL300000394010	1	36	0.0	-65.57	340.74	1.48	-64.09
CN1C=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394011	1	33	0.0	-66.04	316.33	0.55	-65.49
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394012	1	36	0.0	-67.41	334.00	-0.01	-67.42
CC1=C(C(=O)[O-])SC(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=C1	REAL300000394013	1	32	0.0	-60.39	318.82	0.89	-59.50
CC1=CC(C)=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394014	1	38	0.0	-64.56	340.44	2.47	-62.09
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CSC(C(=O)[O-])=C2)=C1Cl	REAL300000394015	1	29	0.0	-65.86	301.32	0.23	-65.63
COC1=CC=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394016	1	36	0.0	-65.47	336.97	1.27	-64.20
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)=C1Cl	REAL300000394017	1	42	0.0	-66.88	365.30	3.76	-63.12
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394018	1	41	0.0	-64.40	363.68	3.19	-61.21
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394019	1	38	0.0	-65.01	341.40	2.80	-62.21
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394020	1	39	0.0	-62.04	348.13	2.05	-59.99
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)=C1Cl	REAL300000394022	1	39	0.0	-66.98	352.59	3.11	-63.87
CC1=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C(C(=O)[O-])O1	REAL300000394023	1	32	0.0	-65.62	314.39	0.27	-65.35
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=C1	REAL300000394024	1	36	0.0	-53.82	331.54	0.61	-53.21
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C3OCC(C(=O)[O-])CC3=C2)=C1Cl	REAL300000394025	1	40	0.0	-61.32	363.30	1.81	-59.51
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)=C1Cl	REAL300000394026	1	32	0.0	-60.00	327.27	1.76	-58.24
CC1=CC(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=CC=C1OCC(=O)[O-]	REAL300000394027	1	39	0.0	-65.91	360.83	2.19	-63.72
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394028	1	35	0.0	-61.68	329.70	1.95	-59.73
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)=C1Cl	REAL300000394029	1	36	0.0	-69.53	346.96	1.54	-67.99
CCOC1=CC=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394030	1	39	0.0	-72.89	358.81	2.18	-70.71
CC1=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C(C(=O)[O-])S1	REAL300000394031	1	32	0.0	-65.55	318.65	1.02	-64.53
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1Cl	REAL300000394032	1	32	0.0	-59.49	322.74	1.73	-57.76
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)=C1Cl	REAL300000394033	1	32	0.0	-67.24	314.21	1.24	-66.00
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(C(=O)[O-])S2)=C1Cl	REAL300000394034	1	29	0.0	-60.60	301.94	0.33	-60.27
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)=C1Cl	REAL300000394035	1	32	0.0	-62.25	316.08	1.27	-60.98
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=C1F	REAL300000394036	1	35	0.0	-61.74	328.73	1.97	-59.77
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1Cl	REAL300000394037	1	32	0.0	-58.81	308.47	1.35	-57.46
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)=C1Cl	REAL300000394038	1	32	0.0	-63.15	322.18	1.60	-61.55
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394039	1	35	0.0	-61.64	338.39	2.34	-59.30
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(C(=O)CCC(=O)[O-])C=C2)=C1Cl	REAL300000394040	1	40	0.0	-67.03	373.42	2.61	-64.42
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)=C1Cl	REAL300000394041	1	32	0.0	-60.86	320.51	1.29	-59.57
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1Cl	REAL300000394042	1	34	0.0	-61.35	337.88	1.86	-59.49
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1Cl	REAL300000394044	1	35	0.0	-64.47	331.84	1.98	-62.49
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)=C1Cl	REAL300000394045	1	32	0.0	-59.95	330.39	1.72	-58.23
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394046	1	35	0.0	-61.41	318.94	1.80	-59.61
CC1=CC(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=CC(C(=O)[O-])=C1F	REAL300000394047	1	35	0.0	-63.97	334.51	1.85	-62.12
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394048	1	35	0.0	-65.29	324.47	1.92	-63.37
CC1=CC(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=CC(C(=O)[O-])=C1C	REAL300000394049	1	38	0.0	-66.49	342.55	2.27	-64.22
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)=C1Cl	REAL300000394050	1	34	0.0	-71.78	336.25	2.29	-69.49
CC1=CC=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C(C)=C1C(=O)[O-]	REAL300000394052	1	38	0.0	-64.93	343.49	2.56	-62.37
CC1=CC(F)=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394053	1	35	0.0	-60.83	324.56	1.87	-58.96
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=C1Cl	REAL300000394054	1	35	0.0	-58.27	341.45	2.32	-55.95
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=C1	REAL300000394055	1	35	0.0	-56.29	328.11	1.98	-54.31
CCC1=CC=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394056	1	38	0.0	-58.61	343.91	2.39	-56.22
COC1=CC=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1CC(=O)[O-]	REAL300000394057	1	39	0.0	-64.34	360.15	1.33	-63.01
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394058	1	35	0.0	-57.38	335.79	2.29	-55.09
CC1=CC(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=CC(C(=O)[O-])=C1Cl	REAL300000394059	1	35	0.0	-59.99	340.90	2.17	-57.82
CCN1C=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394060	1	36	0.0	-66.76	337.69	1.41	-65.35
CC1=CC(C)=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C(C)=C1CC(=O)[O-]	REAL300000394061	1	44	0.0	-52.38	368.56	4.08	-48.30
CC1=C(Cl)C=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394062	1	35	0.0	-56.35	343.43	2.26	-54.09
CC1=CC(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)=CC=C1C(=O)[O-]	REAL300000394063	1	35	0.0	-63.93	325.68	1.74	-62.19
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394064	1	35	0.0	-68.35	329.00	1.95	-66.40
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)=C1Cl	REAL300000394066	1	32	0.0	-56.45	306.62	1.30	-55.15
CC1=C(F)C=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C1C(=O)[O-]	REAL300000394067	1	35	0.0	-56.50	334.63	1.87	-54.63
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)=C1Cl	REAL300000394068	1	38	0.0	-64.57	350.72	3.33	-61.24
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)=C1Cl	REAL300000394069	1	31	0.0	-55.41	305.88	-0.68	-56.09
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NNC1=[NH+]N=CC(N)=C1Cl	REAL300000394070	1	36	0.0	-62.11	325.83	1.30	-60.81
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C(C3(C(=O)[O-])CC3)C=C2)=C1Cl	REAL300000394072	1	39	0.0	-70.50	355.79	3.09	-67.41
NC1=CN=[NH+]C(NNS(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)=C1Cl	REAL300000394073	1	39	0.0	-67.11	355.12	3.09	-64.02
CCC1=C(S(=O)(=O)NNC2=[NH+]N=CC(N)=C2Cl)C=C(C(=O)[O-])O1	REAL300000394074	1	35	0.0	-64.84	334.24	1.05	-63.79
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2)C=C1	REAL300000405132	0	45	0.0	-71.97	385.19	6.57	-65.40
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300000405133	0	45	0.0	-70.49	380.22	6.58	-63.91
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300000405134	0	45	0.0	-66.73	376.41	6.64	-60.09
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300000405135	1	49	0.0	-73.10	404.75	6.46	-66.64
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300000405136	0	49	0.0	-74.55	411.69	7.87	-66.68
CC1=CC=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300000405137	0	48	0.0	-70.77	400.13	7.22	-63.55
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=C1C	REAL300000405138	0	51	0.0	-76.05	408.89	7.95	-68.10
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C=C1	REAL300000405139	1	45	0.0	-66.93	381.98	6.69	-60.24
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300000405140	0	51	0.0	-72.20	424.08	8.14	-64.06
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300000405142	0	48	0.0	-73.22	388.85	7.03	-66.19
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300000405143	0	49	0.0	-71.05	411.62	6.84	-64.21
CN1C=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300000405144	0	46	0.0	-78.13	383.21	6.01	-72.12
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300000405145	0	49	0.0	-76.04	399.94	5.52	-70.52
CC1=CC(C)=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300000405147	0	51	0.0	-73.59	407.16	8.02	-65.57
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CSC(C(=O)[O-])=C2)C=C1	REAL300000405148	0	42	0.0	-74.02	368.22	5.70	-68.32
COC1=CC=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300000405149	0	49	0.0	-75.24	407.52	6.64	-68.60
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300000405150	0	51	0.0	-72.88	405.65	7.94	-64.94
CC1=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300000405151	1	45	0.0	-73.49	379.85	5.76	-67.73
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=C1	REAL300000405152	1	49	0.0	-75.70	405.63	5.73	-69.97
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300000405153	0	48	0.0	-67.91	394.20	7.06	-60.85
CC1=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])S1	REAL300000405154	0	45	0.0	-74.01	385.24	6.53	-67.48
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300000405155	0	45	0.0	-64.60	389.64	7.20	-57.40
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300000405156	0	45	0.0	-71.80	384.76	6.62	-65.18
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C=C1	REAL300000405158	0	45	0.0	-62.20	383.04	6.70	-55.50
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=C1F	REAL300000405159	1	48	0.0	-67.36	402.45	7.33	-60.03
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300000405160	1	45	0.0	-64.96	382.16	6.70	-58.26
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C=C1	REAL300000405161	0	45	0.0	-68.36	392.90	6.96	-61.40
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300000405163	0	48	0.0	-73.40	402.72	7.34	-66.06
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300000405164	0	48	0.0	-70.44	386.55	7.30	-63.14
CC1=CC(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=CC(C(=O)[O-])=C1F	REAL300000405165	0	48	0.0	-78.94	401.41	7.30	-71.64
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300000405166	0	48	0.0	-69.17	392.11	7.42	-61.75
CC1=CC(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=CC(C(=O)[O-])=C1C	REAL300000405167	0	51	0.0	-66.80	409.48	7.71	-59.09
CC1=CC=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C(C)=C1C(=O)[O-]	REAL300000405168	0	51	0.0	-77.06	409.73	8.06	-69.00
CC1=CC(F)=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300000405169	1	48	0.0	-65.93	397.75	7.27	-58.66
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=C1	REAL300000405170	1	48	0.0	-75.92	401.49	7.34	-68.58
CCC1=CC=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300000405171	0	51	0.0	-65.44	410.77	7.82	-57.62
CCN1C=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300000405172	0	49	0.0	-76.61	408.22	6.78	-69.83
CC1=CC(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=CC=C1C(=O)[O-]	REAL300000405173	0	48	0.0	-67.97	392.57	7.20	-60.77
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300000405174	0	48	0.0	-75.97	396.31	7.47	-68.50
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C=C1	REAL300000405175	1	45	0.0	-79.20	380.23	6.67	-72.53
CC1=C(F)C=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300000405176	0	48	0.0	-70.42	401.74	7.30	-63.12
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300000405178	0	49	0.0	-70.89	404.86	6.42	-64.47
CCC1=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300000405180	1	48	0.0	-71.39	398.48	6.12	-65.27
CC1=CC(NS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2)=CC=C1OCC[NH+](C)C	REAL300000465528	0	48	0.0	-81.26	400.99	7.45	-73.81
CC1=CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)=CC=C1OCC[NH+](C)C	REAL300000465529	0	48	0.0	-71.82	396.61	7.41	-64.41
CC1=CC(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)=CC=C1OCC[NH+](C)C	REAL300000465530	0	48	0.0	-80.13	396.46	7.42	-72.71
CC1=CC=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(C)=C2)C=C1C(=O)[O-]	REAL300000465531	0	51	0.0	-81.65	416.53	8.07	-73.58
CC1=CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)=CC=C1OCC[NH+](C)C	REAL300000465532	1	48	0.0	-75.77	392.64	7.06	-68.71
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C(C)=C1	REAL300000465534	0	51	0.0	-69.72	411.23	8.23	-61.49
CC1=CC(NS(=O)(=O)C2=CN(C)C(C(=O)[O-])=C2)=CC=C1OCC[NH+](C)C	REAL300000465535	0	49	0.0	-78.16	403.10	6.77	-71.39
CC1=CC(NS(=O)(=O)C2=CSC(C(=O)[O-])=C2)=CC=C1OCC[NH+](C)C	REAL300000465537	0	45	0.0	-76.84	388.10	6.48	-70.36
CC1=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(C)=C2)C=C(C(=O)[O-])O1	REAL300000465538	1	48	0.0	-78.64	383.59	5.81	-72.83
CC1=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(C)=C2)C=C(C(=O)[O-])S1	REAL300000465539	0	48	0.0	-74.39	405.51	7.33	-67.06
CC1=CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)=CC=C1OCC[NH+](C)C	REAL300000465540	0	48	0.0	-71.99	400.97	7.46	-64.53
CC1=CC(NS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)=CC=C1OCC[NH+](C)C	REAL300000465542	0	48	0.0	-72.69	406.95	7.38	-65.31
CC1=CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)=CC=C1OCC[NH+](C)C	REAL300000465543	1	48	0.0	-69.06	402.21	7.46	-61.60
CC1=CC(NS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)=CC=C1OCC[NH+](C)C	REAL300000465545	0	51	0.0	-73.55	418.86	8.17	-65.38
CC1=CC(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2C)=CC=C1OCC[NH+](C)C	REAL300000465546	0	51	0.0	-73.26	405.43	8.08	-65.18
CC1=CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2C)=CC=C1OCC[NH+](C)C	REAL300000465547	0	51	0.0	-69.79	408.82	7.81	-61.98
CCN1C=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(C)=C2)C=C1C(=O)[O-]	REAL300000465548	0	52	0.0	-79.43	424.48	7.63	-71.80
CC1=CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(C)=C2)=CC=C1OCC[NH+](C)C	REAL300000465549	0	51	0.0	-68.20	412.40	7.98	-60.22
CC1=CC(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)=CC=C1OCC[NH+](C)C	REAL300000465550	1	48	0.0	-58.72	390.85	7.05	-51.67
CCC1=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(C)=C2)C=C(C(=O)[O-])O1	REAL300000465552	1	51	0.0	-69.27	420.77	7.33	-61.94
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1F	REAL300000465870	0	45	0.0	-72.61	386.60	6.64	-65.97
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1F	REAL300000465871	0	45	0.0	-78.46	386.77	6.63	-71.83
CC1=CC=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(F)=C2)C=C1C(=O)[O-]	REAL300000465872	0	48	0.0	-75.58	398.79	7.26	-68.32
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C(F)=C1	REAL300000465874	0	48	0.0	-79.92	398.32	7.50	-72.42
CN1C=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(F)=C2)C=C1C(=O)[O-]	REAL300000465875	0	46	0.0	-68.71	389.41	6.07	-62.64
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CSC(C(=O)[O-])=C2)C=C1F	REAL300000465876	1	42	0.0	-70.09	374.49	5.75	-64.34
CC1=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(F)=C2)C=C(C(=O)[O-])O1	REAL300000465877	1	45	0.0	-75.34	386.10	5.84	-69.50
C[NH+](C)CCOC1=CC=C(NS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1F	REAL300000465880	0	48	0.0	-73.84	404.84	7.50	-66.34
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C(F)=C1	REAL300000465881	0	48	0.0	-77.48	389.49	6.96	-70.52
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1=CC=C(OCC[NH+](C)C)C(F)=C1	REAL300000465882	0	48	0.0	-67.60	395.07	7.10	-60.50
CCN1C=C(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(F)=C2)C=C1C(=O)[O-]	REAL300000465883	0	49	0.0	-71.37	410.78	6.94	-64.43
CC1=CC(S(=O)(=O)NC2=CC=C(OCC[NH+](C)C)C(F)=C2)=CC=C1C(=O)[O-]	REAL300000465884	0	48	0.0	-69.08	398.81	7.26	-61.82
C[NH+]1CCC(N2C=C(NS(=O)(=O)C3=CC=C(F)C(C(=O)[O-])=C3)C=N2)CC1	REAL300000487124	1	45	0.0	-83.58	377.65	5.81	-77.77
C[NH+]1CCC(N2C=C(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300000487125	1	45	0.0	-77.62	373.11	5.78	-71.84
CC1=CC=C(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)C=C1C(=O)[O-]	REAL300000487129	1	48	0.0	-83.46	389.14	6.31	-77.15
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)=C1C	REAL300000487132	1	51	0.0	-93.32	404.80	7.11	-86.21
C[NH+]1CCC(N2C=C(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3F)C=N2)CC1	REAL300000487133	1	45	0.0	-80.51	369.59	5.31	-75.20
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CN(C2CC[NH+](C)CC2)N=C1	REAL300000487136	1	48	0.0	-91.91	387.79	6.58	-85.33
C[NH+]1CCC(N2C=C(NS(=O)(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=N2)CC1	REAL300000487137	1	49	0.0	-76.52	404.18	6.06	-70.46
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CN(C2CC[NH+](C)CC2)N=C1	REAL300000487139	1	49	0.0	-93.89	396.54	4.61	-89.28
CC1=CC(C)=C(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)C=C1C(=O)[O-]	REAL300000487141	1	51	0.0	-92.33	403.66	7.10	-85.23
COC1=CC=C(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)C=C1C(=O)[O-]	REAL300000487143	1	49	0.0	-85.25	400.41	5.84	-79.41
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)=C1F	REAL300000487153	1	48	0.0	-81.19	389.88	5.95	-75.24
C[NH+]1CCC(N2C=C(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3F)C=N2)CC1	REAL300000487154	1	45	0.0	-72.72	369.58	5.31	-67.41
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NC1=CN(C2CC[NH+](C)CC2)N=C1	REAL300000487158	1	48	0.0	-73.07	382.41	6.42	-66.65
CC1=CC(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)=CC(C(=O)[O-])=C1F	REAL300000487159	1	48	0.0	-81.67	397.93	6.43	-75.24
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1=CN(C2CC[NH+](C)CC2)N=C1	REAL300000487160	1	48	0.0	-77.86	387.78	6.58	-71.28
CC1=CC(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)=CC(C(=O)[O-])=C1C	REAL300000487161	1	51	0.0	-81.89	410.62	6.98	-74.91
CC1=CC=C(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)C(C)=C1C(=O)[O-]	REAL300000487162	1	51	0.0	-76.02	406.36	7.19	-68.83
CC1=CC(F)=C(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)C=C1C(=O)[O-]	REAL300000487163	1	48	0.0	-81.83	389.46	5.94	-75.89
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)=C1	REAL300000487164	1	48	0.0	-78.76	389.21	5.94	-72.82
CCC1=CC=C(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)C=C1C(=O)[O-]	REAL300000487165	1	51	0.0	-83.51	407.09	6.96	-76.55
CC1=CC(S(=O)(=O)NC2=CN(C3CC[NH+](C)CC3)N=C2)=CC=C1C(=O)[O-]	REAL300000487167	1	48	0.0	-76.64	389.13	6.32	-70.32
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC1=CN(C2CC[NH+](C)CC2)N=C1	REAL300000487168	1	48	0.0	-93.15	392.30	6.60	-86.55
C[NH+]1CCC(N2C=C(NS(=O)(=O)C3=CC=CC(C(=O)[O-])=C3F)C=N2)CC1	REAL300000487169	1	45	0.0	-78.72	367.78	5.28	-73.44
N#CC(=CC1=CC=C(N2CCCC2)N=C1)C(=O)NC1=CC=CC=C1C(=O)[O-]	REAL300000560279	0	45	0.0	-62.63	370.75	8.69	-53.94
N#CC(=CC1=CC=C(N2CCCC2)[NH+]=C1)C(=O)NC1=CC=CC=C1C(=O)[O-]	REAL300000560279	1	45	0.0	-62.63	370.75	8.69	-53.94
CC(C)N(C)C1=CC=C(C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)[O-])C=N1	REAL300000560406	0	47	0.0	-63.25	381.73	10.28	-52.97
CC(C)N(C)C1=CC=C(C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)[O-])C=[NH+]1	REAL300000560406	1	47	0.0	-63.25	381.73	10.28	-52.97
COCCN(C)C1=CC=C(C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)[O-])C=N1	REAL300000560409	0	48	0.0	-63.97	397.28	8.93	-55.04
COCCN(C)C1=CC=C(C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)[O-])C=[NH+]1	REAL300000560409	1	48	0.0	-63.97	397.28	8.93	-55.04
CCN(C)C1=CC=C(C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)[O-])C=N1	REAL300000560410	0	44	0.0	-63.75	365.89	9.77	-53.98
CCN(C)C1=CC=C(C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)[O-])C=[NH+]1	REAL300000560410	1	44	0.0	-63.75	365.89	9.77	-53.98
N#CC(=CC1=CC=NN1C1=CC=NC=C1)C(=O)NC1=CC=CC=C1C(=O)[O-]	REAL300000560515	0	40	0.0	-77.48	347.79	8.36	-69.12
N#CC(=CC1=CC=NN1C1=CC=[NH+]C=C1)C(=O)NC1=CC=CC=C1C(=O)[O-]	REAL300000560515	1	40	0.0	-77.48	347.79	8.36	-69.12
CN(CCO)C1=CC=C(C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)[O-])C=N1	REAL300000560666	0	45	0.0	-64.20	375.02	6.53	-57.67
CN(CCO)C1=CC=C(C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)[O-])C=[NH+]1	REAL300000560666	1	45	0.0	-64.20	375.02	6.53	-57.67
COC1=CC(C)=NC=C1C=C(C#N)C(=O)NC1=CC=CC=C1C(=O)[O-]	REAL300000560751	0	40	0.0	-64.28	343.72	7.30	-56.98
COC1=CC(C)=[NH+]C=C1C=C(C#N)C(=O)NC1=CC=CC=C1C(=O)[O-]	REAL300000560751	1	40	0.0	-64.28	343.72	7.30	-56.98
CCN(C)C1=CC=C(C=C2SC(=S)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C=N1	REAL300000560988	0	44	0.0	-90.60	391.84	11.99	-78.61
CCN(C)C1=CC=C(C=C2SC(=S)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C=[NH+]1	REAL300000560988	1	44	0.0	-90.60	391.84	11.99	-78.61
COC1=CC(C)=[NH+]C=C1C=C1SC(=S)N(C2=CC=CC(C(=O)[O-])=C2)C1=O	REAL300000561143	1	40	0.0	-82.80	370.03	9.48	-73.32
N#CC(=CC1=CC=C(N2CCCC2)N=C1)C(=O)NC1=CC=C(C(=O)[O-])C=C1	REAL300000561548	0	45	0.0	-72.86	376.44	8.33	-64.53
N#CC(=CC1=CC=C(N2CCCC2)[NH+]=C1)C(=O)NC1=CC=C(C(=O)[O-])C=C1	REAL300000561548	1	45	0.0	-72.86	376.44	8.33	-64.53
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CC1CC[N@H+](C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CC1(C)C	REAL300000575627	1	52	0.0	-78.83	387.82	10.65	-68.18
CC1CC[N@@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1(C)C	REAL300000575628	0	51	0.0	-75.00	368.32	9.22	-65.78
CC1CC[N@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1(C)C	REAL300000575628	1	51	0.0	-77.17	371.68	9.33	-67.84
CC1=CC=CC=C1C1CC[NH+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC1	REAL300000575629	0	53	0.0	-91.43	412.68	12.64	-78.79
CC1=CC=CC=C1C1CC[NH+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC1	REAL300000575630	0	53	0.0	-89.09	412.92	12.65	-76.44
CC1=CC=CC=C1C1CC[NH+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1	REAL300000575631	0	55	0.0	-83.11	418.16	11.88	-71.23
CN(C)C(=O)CC1CC[NH+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC1	REAL300000575637	1	53	0.0	-86.73	412.50	9.50	-77.23
CN(C)C(=O)CC1CC[NH+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC1	REAL300000575638	1	53	0.0	-87.65	412.27	9.49	-78.16
CN(C)C(=O)CC1CC[NH+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1	REAL300000575639	1	55	0.0	-84.10	417.54	8.73	-75.37
CC1=NOC(C2(C)CC[NH+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)CC2)=N1	REAL300000575642	1	53	0.0	-82.47	409.66	7.22	-75.25
CC(C)(C)C1=CC=C2CC[N@@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)CC2=C1	REAL300000575651	1	58	0.0	-81.46	438.43	12.37	-69.09
CC(C)(C)C1=CC=C2CC[N@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)CC2=C1	REAL300000575651	1	58	0.0	-81.42	438.30	12.35	-69.07
N#CCC1CC[NH+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC1	REAL300000575657	1	44	0.0	-98.76	358.54	9.67	-89.09
N#CCC1CC[NH+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC1	REAL300000575658	1	44	0.0	-87.94	358.71	9.66	-78.28
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH+]2CCC(CC#N)CC2)C1=O	REAL300000575659	1	47	0.0	-101.71	377.83	10.73	-90.98
N#CCC1CC[NH+](C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CC1	REAL300000575660	0	47	0.0	-85.16	380.26	10.24	-74.92
N#CCC1CC[NH+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1	REAL300000575661	0	46	0.0	-90.28	363.99	8.90	-81.38
CC[NH+](CC)CCCC1CCN(C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1	REAL300000575663	1	65	0.0	-77.78	470.70	9.76	-68.02
CC1=CC=CC(C2CC[N@@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=C1	REAL300000575664	0	50	0.0	-91.06	402.17	12.07	-78.99
CC1=CC=CC(C2CC[N@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=C1	REAL300000575664	1	50	0.0	-91.85	402.60	12.07	-79.78
CC1=CC=CC(C2CC[N@@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=C1	REAL300000575665	0	50	0.0	-84.56	402.60	12.04	-72.52
CC1=CC=CC(C2CC[N@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=C1	REAL300000575665	1	50	0.0	-91.37	401.04	11.98	-79.39
CC1=CC=CC(C2CC[N@@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4C)C3=O)C2)=C1	REAL300000575666	0	53	0.0	-91.27	421.83	13.11	-78.16
CC1=CC=CC(C2CC[N@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4C)C3=O)C2)=C1	REAL300000575666	1	53	0.0	-92.59	420.88	13.02	-79.57
CC1=CC=CC(C2CC[N@@H+](C3CC(=O)N(CC4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=C1	REAL300000575667	0	53	0.0	-80.45	424.34	12.62	-67.83
CC1=CC=CC(C2CC[N@H+](C3CC(=O)N(CC4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=C1	REAL300000575667	1	53	0.0	-82.29	423.54	12.60	-69.69
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CC1=CC=CC(C2CC[N@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C2)=C1	REAL300000575668	1	52	0.0	-83.54	408.06	11.27	-72.27
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CCCN1C=CN=C1CCC[N@@H+](C)C1CC(=O)N(C2=CC=C(C(=O)[O-])C=C2)C1=O	REAL300000575679	1	55	0.0	-98.20	435.22	11.81	-86.39
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CCCN1C=CN=C1CCC[N@@H+](C)C1CC(=O)N(C2=CC=CC(C(=O)[O-])=C2)C1=O	REAL300000575680	1	55	0.0	-97.59	435.45	11.81	-85.78
CCCN1C=CN=C1CCC[N@H+](C)C1CC(=O)N(CCCCC(=O)[O-])C1=O	REAL300000575681	0	57	0.0	-83.55	440.46	11.04	-72.51
CCCN1C=CN=C1CCC[N@@H+](C)C1CC(=O)N(CCCCC(=O)[O-])C1=O	REAL300000575681	1	57	0.0	-89.15	440.75	11.04	-78.11
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CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]CC(C)O)C1=O	REAL300000576609	0	40	0.0	-93.55	332.28	4.20	-89.35
CC(O)C[NH2+]C1CC(=O)N(CC2=CC=C(C(=O)[O-])C=C2)C1=O	REAL300000576610	0	40	0.0	-86.69	334.56	3.70	-82.99
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]CC3=CC=C(F)C=C3)C2=O)C=C1	REAL300000576611	0	40	0.0	-100.13	347.98	8.63	-91.50
O=C([O-])C1=CC=CC(N2C(=O)CC([NH2+]CC3=CC=C(F)C=C3)C2=O)=C1	REAL300000576612	0	40	0.0	-100.02	347.90	8.64	-91.38
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]CC2=CC=C(F)C=C2)C1=O	REAL300000576613	0	43	0.0	-102.00	367.31	9.70	-92.30
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]CC3=CC=C(F)C=C3)C2=O)C=C1	REAL300000576614	0	43	0.0	-92.42	369.39	9.23	-83.19
O=C([O-])CCCCN1C(=O)CC([NH2+]CC2=CC=C(F)C=C2)C1=O	REAL300000576615	0	42	0.0	-91.05	353.13	7.88	-83.17
CC(=O)NCC[NH2+]C1CC(=O)N(C2=CC=C(C(=O)[O-])C=C2)C1=O	REAL300000576616	0	40	0.0	-101.72	342.19	3.93	-97.79
CC(=O)NCC[NH2+]C1CC(=O)N(C2=CC=CC(C(=O)[O-])=C2)C1=O	REAL300000576617	0	40	0.0	-101.91	342.39	3.91	-98.00
CC(=O)NCC[NH2+]C1CC(=O)N(C2=CC=C(C(=O)[O-])C=C2C)C1=O	REAL300000576618	0	43	0.0	-103.49	361.33	4.99	-98.50
CC(=O)NCC[NH2+]C1CC(=O)N(CC2=CC=C(C(=O)[O-])C=C2)C1=O	REAL300000576619	0	43	0.0	-95.59	363.73	4.51	-91.08
NC(=O)C[NH2+]C1CC(=O)N(CC2=CC=C(C(=O)[O-])C=C2)C1=O	REAL300000576621	1	37	0.0	-88.23	319.20	2.38	-85.85
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]C3CCOCC3)C2=O)C=C1	REAL300000576627	0	41	0.0	-93.00	331.57	5.57	-87.43
O=C([O-])C1=CC=CC(N2C(=O)CC([NH2+]C3CCOCC3)C2=O)=C1	REAL300000576628	0	41	0.0	-93.94	331.30	5.57	-88.37
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]C2CCOCC2)C1=O	REAL300000576629	0	44	0.0	-94.36	352.48	6.55	-87.81
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]C3CCOCC3)C2=O)C=C1	REAL300000576630	0	44	0.0	-83.12	352.93	6.15	-76.97
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]CCN3C=CC=N3)C2=O)C=C1	REAL300000576631	0	40	0.0	-100.32	344.07	6.55	-93.77
O=C([O-])C1=CC=CC(N2C(=O)CC([NH2+]CCN3C=CC=N3)C2=O)=C1	REAL300000576632	0	40	0.0	-93.30	344.01	6.55	-86.75
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]CCN2C=CC=N2)C1=O	REAL300000576633	0	43	0.0	-106.88	363.39	7.61	-99.27
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]CCN3C=CC=N3)C2=O)C=C1	REAL300000576634	0	43	0.0	-93.80	365.65	7.13	-86.67
O=C([O-])CCCCN1C(=O)CC([NH2+]CCN2C=CC=N2)C1=O	REAL300000576635	0	42	0.0	-95.61	349.20	5.79	-89.82
CN1CCCC([NH2+]C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000576636	0	45	0.0	-88.62	358.09	5.30	-83.32
CN1CCCC([NH2+]C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C1	REAL300000576637	0	45	0.0	-91.44	356.52	5.38	-86.06
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]C2CCCN(C)C2)C1=O	REAL300000576638	0	48	0.0	-94.49	375.97	6.48	-88.01
CN1CCCC([NH2+]C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000576639	0	48	0.0	-84.61	379.80	5.88	-78.73
CN1CCCC([NH2+]C2CC(=O)N(CCCCC(=O)[O-])C2=O)C1	REAL300000576640	0	47	0.0	-83.60	361.95	4.66	-78.94
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]CC3CCCCO3)C2=O)C=C1	REAL300000576645	0	44	0.0	-88.09	355.67	6.77	-81.32
O=C([O-])C1=CC=CC(N2C(=O)CC([NH2+]CC3CCCCO3)C2=O)=C1	REAL300000576646	0	44	0.0	-90.66	356.12	6.79	-83.87
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]CC2CCCCO2)C1=O	REAL300000576647	0	47	0.0	-96.00	375.30	7.87	-88.13
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]CC3CCCCO3)C2=O)C=C1	REAL300000576648	0	47	0.0	-86.21	377.55	7.36	-78.85
O=C([O-])CCCCN1C(=O)CC([NH2+]CC2CCCCO2)C1=O	REAL300000576649	0	46	0.0	-85.38	361.28	6.03	-79.35
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]CC3(O)CCCC3)C2=O)C=C1	REAL300000576650	0	44	0.0	-92.13	354.58	5.04	-87.09
O=C([O-])C1=CC=CC(N2C(=O)CC([NH2+]CC3(O)CCCC3)C2=O)=C1	REAL300000576651	0	44	0.0	-89.85	355.00	5.03	-84.82
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]CC2(O)CCCC2)C1=O	REAL300000576652	0	47	0.0	-94.53	374.19	6.09	-88.44
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]CC3(O)CCCC3)C2=O)C=C1	REAL300000576653	0	47	0.0	-84.54	376.94	5.67	-78.87
O=C([O-])CCCCN1C(=O)CC([NH2+]CC2(O)CCCC2)C1=O	REAL300000576654	0	46	0.0	-83.55	360.20	4.27	-79.28
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]C3CCCNC3=O)C2=O)C=C1	REAL300000576655	1	41	0.0	-92.46	336.45	4.10	-88.36
O=C([O-])C1=CC=CC(N2C(=O)CC([NH2+]C3CCCNC3=O)C2=O)=C1	REAL300000576656	1	41	0.0	-89.55	334.89	4.13	-85.42
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]C2CCCNC2=O)C1=O	REAL300000576657	1	44	0.0	-94.38	355.48	5.12	-89.26
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]C3CCCNC3=O)C2=O)C=C1	REAL300000576658	1	44	0.0	-74.68	356.47	4.70	-69.98
O=C([O-])CCCCN1C(=O)CC([NH2+]C2CCCNC2=O)C1=O	REAL300000576659	0	43	0.0	-80.37	341.25	3.22	-77.15
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]CC3(O)CCCCC3)C2=O)C=C1	REAL300000576660	0	47	0.0	-88.34	366.01	6.10	-82.24
O=C([O-])C1=CC=CC(N2C(=O)CC([NH2+]CC3(O)CCCCC3)C2=O)=C1	REAL300000576661	0	47	0.0	-82.67	366.19	6.11	-76.56
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]CC2(O)CCCCC2)C1=O	REAL300000576662	0	50	0.0	-90.05	385.42	7.17	-82.88
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]CC3(O)CCCCC3)C2=O)C=C1	REAL300000576663	0	50	0.0	-80.06	387.62	6.68	-73.38
O=C([O-])CCCCN1C(=O)CC([NH2+]CC2(O)CCCCC2)C1=O	REAL300000576664	0	49	0.0	-79.75	371.39	5.35	-74.40
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3CCCC3CO)C2=O)C=C1	REAL300000576670	1	41	0.0	-81.19	315.05	5.41	-75.78
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3CCCC3CO)C2=O)C=C1	REAL300000576670	1	41	0.0	-80.47	315.07	5.41	-75.06
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3CCCC3CO)C2=O)=C1	REAL300000576671	1	41	0.0	-78.15	320.87	5.35	-72.80
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3CCCC3CO)C2=O)=C1	REAL300000576671	1	41	0.0	-79.59	315.01	5.40	-74.19
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2CCCC2CO)C1=O	REAL300000576672	1	44	0.0	-82.10	346.64	6.36	-75.74
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2CCCC2CO)C1=O	REAL300000576672	1	44	0.0	-83.41	343.20	5.95	-77.46
O=C([O-])C1=CC=C(CN2C(=O)CC([N@H+]3CCCC3CO)C2=O)C=C1	REAL300000576673	0	44	0.0	-74.52	336.52	5.96	-68.56
O=C([O-])C1=CC=C(CN2C(=O)CC([N@@H+]3CCCC3CO)C2=O)C=C1	REAL300000576673	1	44	0.0	-78.31	342.29	5.89	-72.42
C[C@H]([NH2+]C1CC(=O)N(C2=CC=C(C(=O)[O-])C=C2)C1=O)C1=CC=CC=C1	REAL300000576674	0	43	0.0	-91.21	357.13	9.08	-82.13
C[C@H]([NH2+]C1CC(=O)N(C2=CC=CC(C(=O)[O-])=C2)C1=O)C1=CC=CC=C1	REAL300000576675	0	43	0.0	-85.94	357.31	9.08	-76.86
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+][C@@H](C)C2=CC=CC=C2)C1=O	REAL300000576676	0	46	0.0	-94.53	374.81	10.26	-84.27
C[C@H]([NH2+]C1CC(=O)N(CC2=CC=C(C(=O)[O-])C=C2)C1=O)C1=CC=CC=C1	REAL300000576677	0	46	0.0	-83.36	378.77	9.66	-73.70
C[C@H]([NH2+]C1CC(=O)N(CCCCC(=O)[O-])C1=O)C1=CC=CC=C1	REAL300000576678	0	45	0.0	-82.70	362.53	8.32	-74.38
C[C@@H]([NH2+]C1CC(=O)N(C2=CC=C(C(=O)[O-])C=C2)C1=O)C1=CC=CC=C1	REAL300000576679	0	43	0.0	-90.93	357.05	9.09	-81.84
C[C@@H]([NH2+]C1CC(=O)N(C2=CC=CC(C(=O)[O-])=C2)C1=O)C1=CC=CC=C1	REAL300000576680	0	43	0.0	-87.66	355.62	9.21	-78.45
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+][C@H](C)C2=CC=CC=C2)C1=O	REAL300000576681	0	46	0.0	-92.15	375.69	10.20	-81.95
C[C@@H]([NH2+]C1CC(=O)N(CC2=CC=C(C(=O)[O-])C=C2)C1=O)C1=CC=CC=C1	REAL300000576682	0	46	0.0	-85.62	378.72	9.67	-75.95
C[C@@H]([NH2+]C1CC(=O)N(CCCCC(=O)[O-])C1=O)C1=CC=CC=C1	REAL300000576683	0	45	0.0	-83.52	360.79	8.45	-75.07
C[N@@H+]1CCCC(CNC2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000576684	0	48	0.0	-84.48	375.16	7.15	-77.33
C[N@H+]1CCCC(CNC2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000576684	1	48	0.0	-80.86	381.37	7.45	-73.41
C[N@@H+]1CCCC(CNC2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C1	REAL300000576685	0	48	0.0	-82.18	381.12	7.46	-74.72
C[N@H+]1CCCC(CNC2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C1	REAL300000576685	1	48	0.0	-87.03	374.89	7.12	-79.91
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC(NCC2CCC[N@@H+](C)C2)C1=O	REAL300000576686	0	51	0.0	-82.88	392.25	8.09	-74.79
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC(NCC2CCC[N@H+](C)C2)C1=O	REAL300000576686	1	51	0.0	-85.84	402.47	8.64	-77.20
C[N@@H+]1CCCC(CNC2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000576687	0	51	0.0	-75.57	394.98	7.61	-67.96
C[N@H+]1CCCC(CNC2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000576687	1	51	0.0	-77.08	405.18	8.15	-68.93
C[N@@H+]1CCCC(CNC2CC(=O)N(CCCCC(=O)[O-])C2=O)C1	REAL300000576688	0	50	0.0	-76.10	378.71	6.26	-69.84
C[N@H+]1CCCC(CNC2CC(=O)N(CCCCC(=O)[O-])C2=O)C1	REAL300000576688	1	50	0.0	-75.10	385.48	6.68	-68.42
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]C3CCC(=O)NC3)C2=O)C=C1	REAL300000576693	0	41	0.0	-108.72	337.23	3.97	-104.75
O=C([O-])C1=CC(N2C(=O)CC([NH2+]C3CCC(=O)NC3)C2=O)=CC=C1	REAL300000576694	0	41	0.0	-106.69	337.15	4.00	-102.69
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]C2CCC(=O)NC2)C1=O	REAL300000576695	0	44	0.0	-109.10	358.23	4.95	-104.15
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]C3CCC(=O)NC3)C2=O)C=C1	REAL300000576696	0	44	0.0	-95.42	360.82	4.47	-90.95
O=C([O-])CCCCN1C(=O)CC([NH2+]C2CCC(=O)NC2)C1=O	REAL300000576697	0	43	0.0	-97.16	344.56	3.13	-94.03
CN1CC([NH2+]C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CCC1=O	REAL300000576698	0	44	0.0	-108.85	356.66	5.98	-102.87
CN1CC([NH2+]C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CCC1=O	REAL300000576699	0	44	0.0	-108.99	356.70	6.01	-102.98
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]C2CCC(=O)N(C)C2)C1=O	REAL300000576700	0	47	0.0	-111.81	376.22	7.04	-104.77
CN1CC([NH2+]C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CCC1=O	REAL300000576701	0	47	0.0	-103.41	378.27	6.55	-96.86
CN1CC([NH2+]C2CC(=O)N(CCCCC(=O)[O-])C2=O)CCC1=O	REAL300000576702	0	46	0.0	-99.33	361.82	5.24	-94.09
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]C(C)CO)C1=O	REAL300000576703	0	40	0.0	-86.90	326.95	3.99	-82.91
CC(CO)[NH2+]C1CC(=O)N(CC2=CC=C(C(=O)[O-])C=C2)C1=O	REAL300000576704	0	40	0.0	-77.12	328.87	3.52	-73.60
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]C3(CO)CCCC3)C2=O)C=C1	REAL300000576705	0	44	0.0	-93.58	340.19	4.47	-89.11
O=C([O-])C1=CC=CC(N2C(=O)CC([NH2+]C3(CO)CCCC3)C2=O)=C1	REAL300000576706	0	44	0.0	-87.38	344.46	4.34	-83.04
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]C2(CO)CCCC2)C1=O	REAL300000576707	0	47	0.0	-95.93	360.54	5.54	-90.39
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]C3(CO)CCCC3)C2=O)C=C1	REAL300000576708	0	47	0.0	-83.10	366.84	4.92	-78.18
O=C([O-])CCCCN1C(=O)CC([NH2+]C2(CO)CCCC2)C1=O	REAL300000576709	0	46	0.0	-82.90	339.00	3.42	-79.48
O=C([O-])C1=CC=C(N2C(=O)CC([NH2+]CCN3N=CN=N3)C2=O)C=C1	REAL300000576710	0	38	0.0	-107.18	333.03	5.40	-101.78
O=C([O-])C1=CC=CC(N2C(=O)CC([NH2+]CCN3N=CN=N3)C2=O)=C1	REAL300000576711	0	38	0.0	-107.98	332.95	5.40	-102.58
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH2+]CCN2N=CN=N2)C1=O	REAL300000576712	0	41	0.0	-110.56	352.35	6.47	-104.09
O=C([O-])C1=CC=C(CN2C(=O)CC([NH2+]CCN3N=CN=N3)C2=O)C=C1	REAL300000576713	0	41	0.0	-97.54	354.42	5.97	-91.57
O=C([O-])CCCCN1C(=O)CC([NH2+]CCN2N=CN=N2)C1=O	REAL300000576714	0	40	0.0	-99.08	338.16	4.63	-94.45
O=C([O-])C1=CC=C(N2C(=O)CC([NH+]3CC4C(C3)C4(F)F)C2=O)C=C1	REAL300000576721	1	38	0.0	-91.60	325.35	8.81	-82.79
O=C([O-])C1=CC=CC(N2C(=O)CC([NH+]3CC4C(C3)C4(F)F)C2=O)=C1	REAL300000576722	1	38	0.0	-85.31	325.36	8.76	-76.55
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH+]2CC3C(C2)C3(F)F)C1=O	REAL300000576723	1	41	0.0	-94.36	344.50	9.85	-84.51
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CC1CC[N@@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC1C1=CC=CC=C1	REAL300000577238	0	53	0.0	-89.11	414.81	12.58	-76.53
CC1CC[N@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC1C1=CC=CC=C1	REAL300000577238	1	53	0.0	-84.32	407.56	12.10	-72.22
CC1CC[N@@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1C1=CC=CC=C1	REAL300000577239	0	55	0.0	-83.40	420.04	11.81	-71.59
CC1CC[N@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1C1=CC=CC=C1	REAL300000577239	1	55	0.0	-83.36	420.01	11.81	-71.55
CC(C1=CC=CC=C1)[NH+]1CCN(C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1	REAL300000577241	1	57	0.0	-72.14	431.07	9.47	-62.67
CCC1([NH+]2CCCCC2)CCN(C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1	REAL300000577242	0	63	0.0	-70.81	425.96	8.41	-62.40
C[N@@H+]1CCN(C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC1(C)C	REAL300000577250	0	48	0.0	-83.50	362.96	7.44	-76.06
C[N@H+]1CCN(C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC1(C)C	REAL300000577250	1	48	0.0	-84.58	362.57	7.07	-77.51
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C[N@H+]1CCN(C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC1(C)C	REAL300000577251	1	48	0.0	-79.14	362.29	7.19	-71.95
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC(N2CC[N@@H+](C)C(C)(C)C2)C1=O	REAL300000577252	0	51	0.0	-85.62	382.23	8.51	-77.11
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC(N2CC[N@H+](C)C(C)(C)C2)C1=O	REAL300000577252	1	51	0.0	-77.39	381.52	8.24	-69.15
C[N@@H+]1CCN(C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CC1(C)C	REAL300000577253	0	51	0.0	-69.64	384.09	7.64	-62.00
C[N@H+]1CCN(C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CC1(C)C	REAL300000577253	1	51	0.0	-76.39	384.58	7.99	-68.40
C[N@@H+]1CCN(C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1(C)C	REAL300000577254	0	50	0.0	-69.32	366.32	6.42	-62.90
C[N@H+]1CCN(C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1(C)C	REAL300000577254	1	50	0.0	-77.23	368.31	6.65	-70.58
COC(=O)[C@]12CCC[C@H]1C[N@@H+](C1CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C1=O)C2	REAL300000577255	0	50	0.0	-92.79	399.11	10.04	-82.75
COC(=O)[C@]12CCC[C@H]1C[N@H+](C1CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C1=O)C2	REAL300000577255	1	50	0.0	-90.20	394.61	10.21	-79.99
COC(=O)[C@]12CCC[C@H]1C[N@@H+](C1CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C1=O)C2	REAL300000577256	0	50	0.0	-91.28	399.35	10.05	-81.23
COC(=O)[C@]12CCC[C@H]1C[N@H+](C1CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C1=O)C2	REAL300000577256	1	50	0.0	-87.87	399.32	10.08	-77.79
COC(=O)[C@]12CCC[C@H]1C[N@@H+](C1CC(=O)N(CCCCC(=O)[O-])C1=O)C2	REAL300000577257	0	52	0.0	-84.86	404.72	9.30	-75.56
COC(=O)[C@]12CCC[C@H]1C[N@H+](C1CC(=O)N(CCCCC(=O)[O-])C1=O)C2	REAL300000577257	1	52	0.0	-82.11	399.93	9.44	-72.67
COC(=O)CCC1CCC[N@@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000577259	0	52	0.0	-91.70	405.98	10.66	-81.04
COC(=O)CCC1CCC[N@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000577259	1	52	0.0	-90.15	413.02	10.70	-79.45
COC(=O)CCC1CCC[N@@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C1	REAL300000577260	0	52	0.0	-92.81	406.08	10.65	-82.16
COC(=O)CCC1CCC[N@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C1	REAL300000577260	1	52	0.0	-88.43	406.13	10.66	-77.77
COC(=O)CCC1CCC[N@@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)C1	REAL300000577261	0	54	0.0	-84.08	411.30	9.89	-74.19
COC(=O)CCC1CCC[N@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)C1	REAL300000577261	1	54	0.0	-84.53	418.43	9.94	-74.59
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3C[C@@H]4COC[C@@H]4C3)C2=O)C=C1	REAL300000577277	0	42	0.0	-90.60	335.80	7.04	-83.56
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3C[C@@H]4COC[C@@H]4C3)C2=O)C=C1	REAL300000577277	1	42	0.0	-91.31	337.10	7.01	-84.30
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CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2C[C@@H]3COC[C@@H]3C2)C1=O	REAL300000577279	0	45	0.0	-92.53	355.17	8.08	-84.45
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2C[C@@H]3COC[C@@H]3C2)C1=O	REAL300000577279	1	45	0.0	-93.52	356.09	8.08	-85.44
O=C([O-])C1=CC=C(CN2C(=O)CC([N@@H+]3C[C@@H]4COC[C@@H]4C3)C2=O)C=C1	REAL300000577280	0	45	0.0	-82.34	357.38	7.56	-74.78
O=C([O-])C1=CC=C(CN2C(=O)CC([N@H+]3C[C@@H]4COC[C@@H]4C3)C2=O)C=C1	REAL300000577280	1	45	0.0	-84.91	358.70	7.64	-77.27
O=C([O-])CCCCN1C(=O)CC([N@@H+]2C[C@@H]3COC[C@@H]3C2)C1=O	REAL300000577281	0	44	0.0	-82.32	341.18	6.25	-76.07
O=C([O-])CCCCN1C(=O)CC([N@H+]2C[C@@H]3COC[C@@H]3C2)C1=O	REAL300000577281	1	44	0.0	-83.24	342.25	6.25	-76.99
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3CC[C@H](OC4=CC=C(F)C=C4)C3)C2=O)C=C1	REAL300000577283	1	48	0.0	-93.48	398.60	10.50	-82.98
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3CC[C@H](OC4=CC=C(F)C=C4)C3)C2=O)C=C1	REAL300000577283	1	48	0.0	-94.12	397.99	10.49	-83.63
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3CC[C@H](OC4=CC=C(F)C=C4)C3)C2=O)=C1	REAL300000577284	1	48	0.0	-94.10	397.68	10.39	-83.71
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3CC[C@H](OC4=CC=C(F)C=C4)C3)C2=O)=C1	REAL300000577284	1	48	0.0	-90.83	397.29	10.35	-80.48
O=C([O-])CCCCN1C(=O)CC([N@@H+]2CC[C@H](OC3=CC=C(F)C=C3)C2)C1=O	REAL300000577285	1	50	0.0	-84.95	403.87	9.73	-75.22
O=C([O-])CCCCN1C(=O)CC([N@H+]2CC[C@H](OC3=CC=C(F)C=C3)C2)C1=O	REAL300000577285	1	50	0.0	-87.05	401.42	9.62	-77.43
CC1(C(F)(F)F)CC[N@@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000577286	1	43	0.0	-94.56	360.02	9.28	-85.28
CC1(C(F)(F)F)CC[N@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000577286	1	43	0.0	-92.99	359.88	9.24	-83.75
CC1(C(F)(F)F)CC[N@@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C1	REAL300000577287	1	43	0.0	-91.06	357.83	9.21	-81.85
CC1(C(F)(F)F)CC[N@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C1	REAL300000577287	1	43	0.0	-87.43	359.61	9.33	-78.10
CC1(C(F)(F)F)CC[N@@H+](C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000577289	1	46	0.0	-88.08	380.66	9.90	-78.18
CC1(C(F)(F)F)CC[N@H+](C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000577289	1	46	0.0	-83.27	380.93	9.92	-73.35
CC1(C(F)(F)F)CC[N@@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)C1	REAL300000577290	1	45	0.0	-82.27	365.12	8.51	-73.76
CC1(C(F)(F)F)CC[N@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)C1	REAL300000577290	1	45	0.0	-82.20	365.10	8.53	-73.67
CC1C[N@@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC2=CC=CC=C21	REAL300000577291	1	47	0.0	-88.20	374.25	11.42	-76.78
CC1C[N@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC2=CC=CC=C21	REAL300000577291	1	47	0.0	-88.78	374.22	11.25	-77.53
CC1C[N@@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC2=CC=CC=C21	REAL300000577292	1	47	0.0	-86.13	374.07	11.24	-74.89
CC1C[N@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC2=CC=CC=C21	REAL300000577292	1	47	0.0	-86.41	373.89	11.26	-75.15
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2CC3=CC=CC=C3C(C)C2)C1=O	REAL300000577293	1	50	0.0	-91.04	393.06	12.33	-78.71
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2CC3=CC=CC=C3C(C)C2)C1=O	REAL300000577293	1	50	0.0	-90.69	393.43	12.29	-78.40
CC1C[N@@H+](C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CC2=CC=CC=C21	REAL300000577294	1	50	0.0	-81.97	396.03	12.00	-69.97
CC1C[N@H+](C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CC2=CC=CC=C21	REAL300000577294	1	50	0.0	-82.04	395.51	12.00	-70.04
CC1C[N@@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC2=CC=CC=C21	REAL300000577295	1	49	0.0	-79.65	379.48	10.66	-68.99
CC1C[N@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC2=CC=CC=C21	REAL300000577295	1	49	0.0	-79.64	379.78	10.67	-68.97
CCOC(=O)C1C[N@@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC12COC2	REAL300000577296	1	53	0.0	-86.49	420.07	7.66	-78.83
CCOC(=O)C1C[N@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC12COC2	REAL300000577296	1	53	0.0	-86.95	420.17	7.70	-79.25
CC1=CSC(C2CC[N@@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577297	1	46	0.0	-89.78	388.26	9.08	-80.70
CC1=CSC(C2CC[N@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577297	1	46	0.0	-90.04	389.06	9.16	-80.88
CC1=CSC(C2CC[N@@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=N1	REAL300000577298	1	46	0.0	-85.31	388.96	9.11	-76.20
CC1=CSC(C2CC[N@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=N1	REAL300000577298	1	46	0.0	-86.60	388.55	9.05	-77.55
CC1=CSC(C2CC[N@@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4C)C3=O)C2)=N1	REAL300000577299	1	49	0.0	-91.84	408.34	10.17	-81.67
CC1=CSC(C2CC[N@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4C)C3=O)C2)=N1	REAL300000577299	1	49	0.0	-95.85	408.12	10.19	-85.66
CC1=CSC(C2CC[N@@H+](C3CC(=O)N(CC4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577300	1	49	0.0	-81.31	410.07	9.62	-71.69
CC1=CSC(C2CC[N@H+](C3CC(=O)N(CC4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577300	1	49	0.0	-85.85	410.76	9.68	-76.17
CC1=CSC(C2CC[N@@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C2)=N1	REAL300000577301	1	48	0.0	-81.71	394.20	8.37	-73.34
CC1=CSC(C2CC[N@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C2)=N1	REAL300000577301	1	48	0.0	-81.66	394.26	8.36	-73.30
COC(=O)C1C[N@@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC1C	REAL300000577309	1	46	0.0	-93.99	373.92	9.05	-84.94
COC(=O)C1C[N@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC1C	REAL300000577309	1	46	0.0	-94.10	378.13	9.10	-85.00
COC(=O)C1C[N@@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC1C	REAL300000577310	1	46	0.0	-84.25	373.63	9.04	-75.21
COC(=O)C1C[N@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC1C	REAL300000577310	1	46	0.0	-90.49	378.11	9.12	-81.37
COC(=O)C1C[N@@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3C)C2=O)CC1C	REAL300000577311	1	49	0.0	-96.52	393.08	10.10	-86.42
COC(=O)C1C[N@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3C)C2=O)CC1C	REAL300000577311	1	49	0.0	-90.17	392.69	10.10	-80.07
COC(=O)C1C[N@@H+](C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CC1C	REAL300000577312	0	49	0.0	-88.18	399.69	9.67	-78.51
COC(=O)C1C[N@H+](C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CC1C	REAL300000577312	1	49	0.0	-90.64	394.93	9.69	-80.95
COC(=O)C1C[N@@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1C	REAL300000577313	0	48	0.0	-85.42	383.47	8.34	-77.08
COC(=O)C1C[N@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1C	REAL300000577313	1	48	0.0	-82.58	378.78	8.31	-74.27
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3CCC(C4CCCO4)C3)C2=O)C=C1	REAL300000577319	0	48	0.0	-86.18	377.80	8.88	-77.30
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3CCC(C4CCCO4)C3)C2=O)C=C1	REAL300000577319	1	48	0.0	-88.84	380.89	8.85	-79.99
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3CCC(C4CCCO4)C3)C2=O)=C1	REAL300000577320	0	48	0.0	-85.15	380.32	8.81	-76.34
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3CCC(C4CCCO4)C3)C2=O)=C1	REAL300000577320	1	48	0.0	-80.67	379.93	8.71	-71.96
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2CCC(C3CCCO3)C2)C1=O	REAL300000577321	0	51	0.0	-86.08	394.31	9.88	-76.20
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2CCC(C3CCCO3)C2)C1=O	REAL300000577321	1	51	0.0	-85.77	398.97	9.84	-75.93
O=C([O-])C1=CC=C(CN2C(=O)CC([N@@H+]3CCC(C4CCCO4)C3)C2=O)C=C1	REAL300000577322	0	51	0.0	-80.15	399.42	9.46	-70.69
O=C([O-])C1=CC=C(CN2C(=O)CC([N@H+]3CCC(C4CCCO4)C3)C2=O)C=C1	REAL300000577322	1	51	0.0	-79.65	395.80	9.38	-70.27
O=C([O-])CCCCN1C(=O)CC([N@@H+]2CCC(C3CCCO3)C2)C1=O	REAL300000577323	0	50	0.0	-81.35	385.16	7.98	-73.37
O=C([O-])CCCCN1C(=O)CC([N@H+]2CCC(C3CCCO3)C2)C1=O	REAL300000577323	1	50	0.0	-78.53	379.26	8.07	-70.46
O=C([O-])C1=CC=C(N2C(=O)CC([NH+]3CC4C(C3)C(F)(F)C4(F)F)C2=O)C=C1	REAL300000577329	1	41	0.0	-93.93	349.50	9.20	-84.73
O=C([O-])C1=CC=CC(N2C(=O)CC([NH+]3CC4C(C3)C(F)(F)C4(F)F)C2=O)=C1	REAL300000577330	1	41	0.0	-88.65	349.31	9.24	-79.41
O=C([O-])CCCCN1C(=O)CC([NH+]2CC3C(C2)C(F)(F)C3(F)F)C1=O	REAL300000577331	0	43	0.0	-85.02	354.67	8.46	-76.56
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3C[C@H]4CCO[C@H]4C3)C2=O)C=C1	REAL300000577339	0	42	0.0	-88.03	336.81	7.20	-80.83
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3C[C@H]4CCO[C@H]4C3)C2=O)C=C1	REAL300000577339	1	42	0.0	-84.88	337.83	7.27	-77.61
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3C[C@H]4CCO[C@H]4C3)C2=O)=C1	REAL300000577340	0	42	0.0	-83.15	335.37	7.35	-75.80
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3C[C@H]4CCO[C@H]4C3)C2=O)=C1	REAL300000577340	1	42	0.0	-83.97	337.83	7.23	-76.74
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2C[C@H]3CCO[C@H]3C2)C1=O	REAL300000577341	0	45	0.0	-88.10	357.57	8.31	-79.79
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2C[C@H]3CCO[C@H]3C2)C1=O	REAL300000577341	1	45	0.0	-87.41	356.96	8.31	-79.10
O=C([O-])C1=CC=C(CN2C(=O)CC([N@@H+]3C[C@H]4CCO[C@H]4C3)C2=O)C=C1	REAL300000577342	0	45	0.0	-79.98	358.98	7.80	-72.18
O=C([O-])C1=CC=C(CN2C(=O)CC([N@H+]3C[C@H]4CCO[C@H]4C3)C2=O)C=C1	REAL300000577342	1	45	0.0	-77.17	359.28	7.82	-69.35
O=C([O-])CCCCN1C(=O)CC([N@@H+]2C[C@H]3CCO[C@H]3C2)C1=O	REAL300000577343	0	44	0.0	-79.95	342.55	6.45	-73.50
O=C([O-])CCCCN1C(=O)CC([N@H+]2C[C@H]3CCO[C@H]3C2)C1=O	REAL300000577343	1	44	0.0	-76.84	343.05	6.48	-70.36
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3C[C@@H]4CC[C@]4(CF)C3)C2=O)C=C1	REAL300000577344	0	44	0.0	-89.97	355.60	9.67	-80.30
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3C[C@@H]4CC[C@]4(CF)C3)C2=O)C=C1	REAL300000577344	1	44	0.0	-85.15	353.85	9.89	-75.26
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3C[C@@H]4CC[C@]4(CF)C3)C2=O)=C1	REAL300000577345	0	44	0.0	-88.58	356.01	9.63	-78.95
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3C[C@@H]4CC[C@]4(CF)C3)C2=O)=C1	REAL300000577345	1	44	0.0	-82.65	353.80	9.88	-72.77
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2C[C@@H]3CC[C@]3(CF)C2)C1=O	REAL300000577346	0	47	0.0	-89.77	375.11	10.72	-79.05
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2C[C@@H]3CC[C@]3(CF)C2)C1=O	REAL300000577346	1	47	0.0	-86.10	373.20	10.94	-75.16
O=C([O-])C1=CC=C(CN2C(=O)CC([N@@H+]3C[C@@H]4CC[C@]4(CF)C3)C2=O)C=C1	REAL300000577347	0	47	0.0	-81.47	377.16	10.24	-71.23
O=C([O-])C1=CC=C(CN2C(=O)CC([N@H+]3C[C@@H]4CC[C@]4(CF)C3)C2=O)C=C1	REAL300000577347	1	47	0.0	-75.39	375.25	10.43	-64.96
O=C([O-])CCCCN1C(=O)CC([N@@H+]2C[C@@H]3CC[C@]3(CF)C2)C1=O	REAL300000577348	0	46	0.0	-78.30	361.00	8.91	-69.39
O=C([O-])CCCCN1C(=O)CC([N@H+]2C[C@@H]3CC[C@]3(CF)C2)C1=O	REAL300000577348	1	46	0.0	-77.19	358.91	9.09	-68.10
O=C([O-])CCCCN1C(=O)CC([N@@H+]2CC3=CC=CC=C3OC3(CCC3)C2)C1=O	REAL300000577349	1	54	0.0	-79.04	413.15	10.60	-68.44
O=C([O-])CCCCN1C(=O)CC([N@H+]2CC3=CC=CC=C3OC3(CCC3)C2)C1=O	REAL300000577349	1	54	0.0	-78.95	413.23	10.22	-68.73
O=C([O-])CCCCN1C(=O)CC([N@@H+]2C[C@H]3COC[C@@]3(C3=CC=CC=C3)C2)C1=O	REAL300000577350	0	54	0.0	-83.80	414.69	9.70	-74.10
O=C([O-])CCCCN1C(=O)CC([N@H+]2C[C@H]3COC[C@@]3(C3=CC=CC=C3)C2)C1=O	REAL300000577350	1	54	0.0	-78.82	414.61	9.58	-69.24
O=C([O-])CCCCN1C(=O)CC([N@@H+]2CCC3(CC(F)(F)C3(F)F)C2)C1=O	REAL300000577351	1	46	0.0	-89.59	378.73	9.15	-80.44
O=C([O-])CCCCN1C(=O)CC([N@H+]2CCC3(CC(F)(F)C3(F)F)C2)C1=O	REAL300000577351	1	46	0.0	-85.65	378.51	9.10	-76.55
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3C[C@@H]4CSC[C@@H]4C3)C2=O)C=C1	REAL300000577352	0	42	0.0	-93.91	346.13	9.30	-84.61
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3C[C@@H]4CSC[C@@H]4C3)C2=O)C=C1	REAL300000577352	1	42	0.0	-95.12	346.60	9.26	-85.86
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3C[C@@H]4CSC[C@@H]4C3)C2=O)=C1	REAL300000577353	0	42	0.0	-94.27	346.03	9.24	-85.03
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3C[C@@H]4CSC[C@@H]4C3)C2=O)=C1	REAL300000577353	1	42	0.0	-93.22	346.88	9.32	-83.90
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2C[C@@H]3CSC[C@@H]3C2)C1=O	REAL300000577354	0	45	0.0	-95.97	365.32	10.33	-85.64
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2C[C@@H]3CSC[C@@H]3C2)C1=O	REAL300000577354	1	45	0.0	-97.40	365.88	10.32	-87.08
O=C([O-])C1=CC=C(CN2C(=O)CC([N@@H+]3C[C@@H]4CSC[C@@H]4C3)C2=O)C=C1	REAL300000577355	0	45	0.0	-85.49	367.65	9.85	-75.64
O=C([O-])C1=CC=C(CN2C(=O)CC([N@H+]3C[C@@H]4CSC[C@@H]4C3)C2=O)C=C1	REAL300000577355	1	45	0.0	-88.71	368.33	9.86	-78.85
O=C([O-])CCCCN1C(=O)CC([N@@H+]2C[C@@H]3CSC[C@@H]3C2)C1=O	REAL300000577356	0	44	0.0	-85.49	351.33	8.50	-76.99
O=C([O-])CCCCN1C(=O)CC([N@H+]2C[C@@H]3CSC[C@@H]3C2)C1=O	REAL300000577356	1	44	0.0	-87.01	351.99	8.51	-78.50
CCOC(=O)[C@@H]1[C@@H]2CC[N@@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C[C@@H]21	REAL300000577364	1	52	0.0	-79.83	398.23	10.43	-69.40
CCOC(=O)[C@@H]1[C@@H]2CC[N@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C[C@@H]21	REAL300000577364	1	52	0.0	-79.14	397.45	10.02	-69.12
O=C([O-])CCCCN1C(=O)CC([NH+]2CCC(CCC3=CC=CC=C3)CC2)C1=O	REAL300000577365	0	58	0.0	-81.50	444.40	12.94	-68.56
CC1(C2CC[NH+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)CC2)COC(=O)N1	REAL300000577366	0	54	0.0	-93.50	406.51	6.09	-87.41
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3C[C@@H]4CCC[C@]4(C(F)(F)F)C3)C2=O)C=C1	REAL300000577367	0	47	0.0	-90.23	382.38	10.37	-79.86
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3C[C@@H]4CCC[C@]4(C(F)(F)F)C3)C2=O)C=C1	REAL300000577367	1	47	0.0	-91.24	378.26	10.52	-80.72
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3C[C@@H]4CCC[C@]4(C(F)(F)F)C3)C2=O)=C1	REAL300000577368	0	47	0.0	-86.69	382.75	10.39	-76.30
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3C[C@@H]4CCC[C@]4(C(F)(F)F)C3)C2=O)=C1	REAL300000577368	1	47	0.0	-89.04	378.36	10.51	-78.53
O=C([O-])CCCCN1C(=O)CC([N@@H+]2C[C@@H]3CCC[C@]3(C(F)(F)F)C2)C1=O	REAL300000577369	0	49	0.0	-84.30	387.60	9.61	-74.69
O=C([O-])CCCCN1C(=O)CC([N@H+]2C[C@@H]3CCC[C@]3(C(F)(F)F)C2)C1=O	REAL300000577369	1	49	0.0	-80.15	383.50	9.72	-70.43
CN1C=CC(C2CCC[N@@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577371	1	50	0.0	-92.56	392.43	9.34	-83.22
CN1C=CC(C2CCC[N@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577371	1	50	0.0	-83.66	392.26	9.32	-74.34
CN1C=CC(C2CCC[N@@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=N1	REAL300000577372	1	50	0.0	-94.78	392.53	9.35	-85.43
CN1C=CC(C2CCC[N@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=N1	REAL300000577372	1	50	0.0	-92.41	399.76	9.80	-82.61
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2CCCC(C3=NN(C)C=C3)C2)C1=O	REAL300000577373	1	53	0.0	-94.46	411.76	10.41	-84.05
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2CCCC(C3=NN(C)C=C3)C2)C1=O	REAL300000577373	1	53	0.0	-93.87	411.64	10.37	-83.50
CN1C=CC(C2CCC[N@@H+](C3CC(=O)N(CC4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577374	1	53	0.0	-81.38	413.98	9.92	-71.46
CN1C=CC(C2CCC[N@H+](C3CC(=O)N(CC4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577374	1	53	0.0	-82.16	421.15	10.38	-71.78
CN1C=CC(C2CCC[N@@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C2)=N1	REAL300000577375	1	52	0.0	-76.50	397.71	8.56	-67.94
CN1C=CC(C2CCC[N@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C2)=N1	REAL300000577375	1	52	0.0	-83.79	397.74	8.56	-75.23
CN1C=CC(C2CC[NH+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)CC2)=N1	REAL300000577376	1	50	0.0	-93.11	399.54	9.83	-83.28
CN1C=CC(C2CC[NH+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)CC2)=N1	REAL300000577377	1	50	0.0	-92.21	399.78	9.83	-82.38
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH+]2CCC(C3=NN(C)C=C3)CC2)C1=O	REAL300000577378	1	53	0.0	-93.57	418.97	10.89	-82.68
CN1C=CC(C2CC[NH+](C3CC(=O)N(CC4=CC=C(C(=O)[O-])C=C4)C3=O)CC2)=N1	REAL300000577379	1	53	0.0	-83.74	421.15	10.40	-73.34
CN1C=CC(C2CC[NH+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)CC2)=N1	REAL300000577380	1	52	0.0	-83.36	404.89	9.06	-74.30
O=C([O-])CCCCN1C(=O)CC([NH+]2CCC(O)(COCCO)CC2)C1=O	REAL300000577383	1	54	0.0	-77.95	418.71	2.65	-75.30
C=CCC1(O)CC[NH+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)CC1	REAL300000577384	1	48	0.0	-89.41	375.61	7.12	-82.29
C=CCC1(O)CC[NH+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)CC1	REAL300000577385	1	48	0.0	-87.42	378.01	7.33	-80.09
C=CCC1(O)CC[NH+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3C)C2=O)CC1	REAL300000577386	1	51	0.0	-87.47	397.49	8.48	-78.99
C=CCC1(O)CC[NH+](C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)CC1	REAL300000577387	1	51	0.0	-78.51	398.56	7.62	-70.89
C=CCC1(O)CC[NH+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1	REAL300000577388	1	50	0.0	-77.18	383.49	6.64	-70.54
CC1=NC(CC2CC[NH+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)CC2)=NO1	REAL300000577393	1	51	0.0	-92.61	409.80	8.32	-84.29
CC1=NC(CC2CC[NH+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)CC2)=NO1	REAL300000577394	1	51	0.0	-86.87	409.89	8.30	-78.57
CC1=NC(CC2CC[NH+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)CC2)=NO1	REAL300000577395	0	53	0.0	-81.00	415.25	7.54	-73.46
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3CCCC(C4CCOCC4)C3)C2=O)C=C1	REAL300000577401	0	54	0.0	-89.82	407.36	9.82	-80.00
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3CCCC(C4CCOCC4)C3)C2=O)C=C1	REAL300000577401	1	54	0.0	-89.19	398.54	9.77	-79.42
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3CCCC(C4CCOCC4)C3)C2=O)=C1	REAL300000577402	0	54	0.0	-85.90	398.69	9.76	-76.14
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3CCCC(C4CCOCC4)C3)C2=O)=C1	REAL300000577402	1	54	0.0	-82.48	400.18	9.33	-73.15
O=C([O-])CCCCN1C(=O)CC([N@@H+]2CCCC(C3CCOCC3)C2)C1=O	REAL300000577403	0	56	0.0	-81.72	412.72	9.07	-72.65
O=C([O-])CCCCN1C(=O)CC([N@H+]2CCCC(C3CCOCC3)C2)C1=O	REAL300000577403	1	56	0.0	-80.41	405.38	8.60	-71.81
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3CC(C(F)F)C4(CC4)C3)C2=O)C=C1	REAL300000577413	1	44	0.0	-86.18	363.29	9.95	-76.23
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3CC(C(F)F)C4(CC4)C3)C2=O)C=C1	REAL300000577413	1	44	0.0	-90.64	360.64	9.81	-80.83
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3CC(C(F)F)C4(CC4)C3)C2=O)=C1	REAL300000577414	1	44	0.0	-88.42	363.61	9.93	-78.49
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3CC(C(F)F)C4(CC4)C3)C2=O)=C1	REAL300000577414	1	44	0.0	-85.50	360.67	9.83	-75.67
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2CC(C(F)F)C3(CC3)C2)C1=O	REAL300000577415	1	47	0.0	-94.71	380.31	11.02	-83.69
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2CC(C(F)F)C3(CC3)C2)C1=O	REAL300000577415	1	47	0.0	-96.04	382.28	10.98	-85.06
O=C([O-])C1=CC=C(CN2C(=O)CC([N@@H+]3CC(C(F)F)C4(CC4)C3)C2=O)C=C1	REAL300000577416	1	47	0.0	-85.80	385.10	10.51	-75.29
O=C([O-])C1=CC=C(CN2C(=O)CC([N@H+]3CC(C(F)F)C4(CC4)C3)C2=O)C=C1	REAL300000577416	1	47	0.0	-86.23	384.52	10.53	-75.70
O=C([O-])CCCCN1C(=O)CC([N@@H+]2CC(C(F)F)C3(CC3)C2)C1=O	REAL300000577417	1	46	0.0	-80.42	366.29	9.18	-71.24
O=C([O-])CCCCN1C(=O)CC([N@H+]2CC(C(F)F)C3(CC3)C2)C1=O	REAL300000577417	1	46	0.0	-83.03	366.04	9.03	-74.00
CC1=CSC(CC2CC[N@@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577418	1	49	0.0	-92.04	411.68	9.90	-82.14
CC1=CSC(CC2CC[N@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577418	1	49	0.0	-92.05	411.14	9.97	-82.08
CC1=CSC(CC2CC[N@@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=N1	REAL300000577419	1	49	0.0	-91.05	409.25	9.90	-81.15
CC1=CSC(CC2CC[N@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=N1	REAL300000577419	1	49	0.0	-90.90	410.43	9.91	-80.99
CC1=CSC(CC2CC[N@@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C2)=N1	REAL300000577420	0	51	0.0	-84.41	414.40	9.13	-75.28
CC1=CSC(CC2CC[N@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C2)=N1	REAL300000577420	1	51	0.0	-80.17	417.16	9.13	-71.04
NC(=O)[C@]12CCC[C@H]1C[N@@H+](C1CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C1=O)C2	REAL300000577428	0	48	0.0	-97.74	379.94	6.10	-91.64
NC(=O)[C@]12CCC[C@H]1C[N@H+](C1CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C1=O)C2	REAL300000577428	1	48	0.0	-95.10	376.74	6.19	-88.91
NC(=O)[C@]12CCC[C@H]1C[N@@H+](C1CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C1=O)C2	REAL300000577429	0	48	0.0	-96.02	380.02	6.11	-89.91
NC(=O)[C@]12CCC[C@H]1C[N@H+](C1CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C1=O)C2	REAL300000577429	1	48	0.0	-93.16	381.24	6.11	-87.05
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2C[C@@H]3CCC[C@]3(C(N)=O)C2)C1=O	REAL300000577430	0	51	0.0	-100.33	399.22	7.18	-93.15
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2C[C@@H]3CCC[C@]3(C(N)=O)C2)C1=O	REAL300000577430	1	51	0.0	-92.02	396.14	7.23	-84.79
NC(=O)[C@]12CCC[C@H]1C[N@@H+](C1CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C1=O)C2	REAL300000577431	0	51	0.0	-93.60	401.42	6.65	-86.95
NC(=O)[C@]12CCC[C@H]1C[N@H+](C1CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C1=O)C2	REAL300000577431	1	51	0.0	-82.85	402.89	6.65	-76.20
NC(=O)[C@]12CCC[C@H]1C[N@@H+](C1CC(=O)N(CCCCC(=O)[O-])C1=O)C2	REAL300000577432	0	50	0.0	-85.54	385.42	5.37	-80.17
NC(=O)[C@]12CCC[C@H]1C[N@H+](C1CC(=O)N(CCCCC(=O)[O-])C1=O)C2	REAL300000577432	1	50	0.0	-87.98	386.80	5.36	-82.62
CC1(C)CC[N@@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1C1=CC=CC=C1	REAL300000577433	0	58	0.0	-80.07	426.05	11.83	-68.24
CC1(C)CC[N@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)CC1C1=CC=CC=C1	REAL300000577433	1	58	0.0	-78.38	418.78	11.35	-67.03
O=C([O-])C1=CC=C(N2C(=O)CC([NH+]3CCC(CC4CCCCC4)CC3)C2=O)C=C1	REAL300000577439	1	59	0.0	-87.33	438.05	13.08	-74.25
O=C([O-])C1=CC=CC(N2C(=O)CC([NH+]3CCC(CC4CCCCC4)CC3)C2=O)=C1	REAL300000577440	1	59	0.0	-85.94	436.77	12.70	-73.24
O=C([O-])CCCCN1C(=O)CC([NH+]2CCC(CC3CCCCC3)CC2)C1=O	REAL300000577441	0	61	0.0	-79.10	443.22	12.31	-66.79
CC1=NOC(CC2CCC[N@@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577442	1	51	0.0	-96.26	410.06	8.50	-87.76
CC1=NOC(CC2CCC[N@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C2)=N1	REAL300000577442	1	51	0.0	-99.09	409.78	8.70	-90.39
CC1=NOC(CC2CCC[N@@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=N1	REAL300000577443	1	51	0.0	-92.56	402.75	8.72	-83.84
CC1=NOC(CC2CCC[N@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C2)=N1	REAL300000577443	1	51	0.0	-95.10	409.98	8.70	-86.40
CC1=NOC(CC2CCC[N@@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C2)=N1	REAL300000577444	1	53	0.0	-87.91	415.43	7.73	-80.18
CC1=NOC(CC2CCC[N@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C2)=N1	REAL300000577444	1	53	0.0	-90.07	408.20	7.70	-82.37
O=C([O-])CCCCN1C(=O)CC([NH+]2CCC(CN3CCNC3=O)CC2)C1=O	REAL300000577445	0	55	0.0	-89.12	419.11	7.10	-82.02
N#CC1=CC=C(C2CC[NH+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)CC2)C=C1	REAL300000577451	0	53	0.0	-90.70	421.53	11.72	-78.98
O=C([O-])CCCCN1C(=O)CC([NH+]2CCC(N3CCCOC3=O)CC2)C1=O	REAL300000577452	1	54	0.0	-87.78	408.16	8.29	-79.49
O=C([O-])C1=CC=C(N2C(=O)CC([NH+]3CCC4(CC3)CC(=O)C=CO4)C2=O)C=C1	REAL300000577457	1	48	0.0	-102.08	382.01	8.84	-93.24
O=C([O-])C1=CC(N2C(=O)CC([NH+]3CCC4(CC3)CC(=O)C=CO4)C2=O)=CC=C1	REAL300000577458	1	48	0.0	-96.89	382.07	8.84	-88.05
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([NH+]2CCC3(CC2)CC(=O)C=CO3)C1=O	REAL300000577459	1	51	0.0	-103.98	401.20	9.89	-94.09
O=C([O-])C1=CC=C(CN2C(=O)CC([NH+]3CCC4(CC3)CC(=O)C=CO4)C2=O)C=C1	REAL300000577460	0	51	0.0	-95.71	403.60	9.41	-86.30
O=C([O-])CCCCN1C(=O)CC([NH+]2CCC3(CC2)CC(=O)C=CO3)C1=O	REAL300000577461	0	50	0.0	-92.81	387.29	8.07	-84.74
O=C([O-])CCCCN1C(=O)CC([N@@H+]2CCCC3(C=CC4=CC=CC=C4O3)C2)C1=O	REAL300000577462	1	55	0.0	-75.18	421.97	11.12	-64.06
O=C([O-])CCCCN1C(=O)CC([N@H+]2CCCC3(C=CC4=CC=CC=C4O3)C2)C1=O	REAL300000577462	1	55	0.0	-80.17	422.32	11.25	-68.92
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3CCCC4(COCCO4)C3)C2=O)C=C1	REAL300000577463	1	49	0.0	-87.16	377.42	7.72	-79.44
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3CCCC4(COCCO4)C3)C2=O)C=C1	REAL300000577463	1	49	0.0	-88.89	372.54	7.55	-81.34
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3CCCC4(COCCO4)C3)C2=O)=C1	REAL300000577464	1	49	0.0	-88.60	372.69	7.55	-81.05
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3CCCC4(COCCO4)C3)C2=O)=C1	REAL300000577464	1	49	0.0	-87.70	377.45	7.72	-79.98
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2CCCC3(COCCO3)C2)C1=O	REAL300000577465	1	52	0.0	-88.70	391.84	8.62	-80.08
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2CCCC3(COCCO3)C2)C1=O	REAL300000577465	1	52	0.0	-90.85	396.63	8.76	-82.09
O=C([O-])C1=CC=C(CN2C(=O)CC([N@@H+]3CCCC4(COCCO4)C3)C2=O)C=C1	REAL300000577466	1	52	0.0	-84.08	394.18	8.13	-75.95
O=C([O-])C1=CC=C(CN2C(=O)CC([N@H+]3CCCC4(COCCO4)C3)C2=O)C=C1	REAL300000577466	1	52	0.0	-82.76	394.09	8.12	-74.64
O=C([O-])CCCCN1C(=O)CC([N@@H+]2CCCC3(COCCO3)C2)C1=O	REAL300000577467	1	51	0.0	-82.38	377.89	6.80	-75.58
O=C([O-])CCCCN1C(=O)CC([N@H+]2CCCC3(COCCO3)C2)C1=O	REAL300000577467	1	51	0.0	-75.77	377.93	6.81	-68.96
O=C([O-])C1=CC=C(N2C(=O)CC([N@@H+]3C[C@@H]4CC[C@@H]4C3)C2=O)C=C1	REAL300000577468	0	41	0.0	-84.56	326.79	8.89	-75.67
O=C([O-])C1=CC=C(N2C(=O)CC([N@H+]3C[C@@H]4CC[C@@H]4C3)C2=O)C=C1	REAL300000577468	1	41	0.0	-84.72	328.14	9.08	-75.64
O=C([O-])C1=CC=CC(N2C(=O)CC([N@@H+]3C[C@@H]4CC[C@@H]4C3)C2=O)=C1	REAL300000577469	0	41	0.0	-85.47	326.32	8.93	-76.54
O=C([O-])C1=CC=CC(N2C(=O)CC([N@H+]3C[C@@H]4CC[C@@H]4C3)C2=O)=C1	REAL300000577469	1	41	0.0	-85.43	328.20	9.06	-76.37
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2C[C@@H]3CC[C@@H]3C2)C1=O	REAL300000577470	0	44	0.0	-87.41	346.01	9.97	-77.44
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2C[C@@H]3CC[C@@H]3C2)C1=O	REAL300000577470	1	44	0.0	-86.87	347.30	10.15	-76.72
O=C([O-])C1=CC=C(CN2C(=O)CC([N@@H+]3C[C@@H]4CC[C@@H]4C3)C2=O)C=C1	REAL300000577471	0	44	0.0	-76.24	348.61	9.51	-66.73
O=C([O-])C1=CC=C(CN2C(=O)CC([N@H+]3C[C@@H]4CC[C@@H]4C3)C2=O)C=C1	REAL300000577471	1	44	0.0	-76.81	349.29	9.67	-67.14
C[C@@H]1C[N@@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)C[C@H]1CS(N)(=O)=O	REAL300000577472	1	48	0.0	-95.11	398.79	4.07	-91.04
C[C@@H]1C[N@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3)C2=O)C[C@H]1CS(N)(=O)=O	REAL300000577472	1	48	0.0	-102.80	397.58	4.17	-98.63
C[C@@H]1C[N@@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C[C@H]1CS(N)(=O)=O	REAL300000577473	1	48	0.0	-102.36	399.49	4.15	-98.21
C[C@@H]1C[N@H+](C2CC(=O)N(C3=CC=CC(C(=O)[O-])=C3)C2=O)C[C@H]1CS(N)(=O)=O	REAL300000577473	1	48	0.0	-92.48	397.61	4.20	-88.28
C[C@@H]1C[N@@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)C[C@H]1CS(N)(=O)=O	REAL300000577474	0	50	0.0	-86.79	404.55	3.33	-83.46
C[C@@H]1C[N@H+](C2CC(=O)N(CCCCC(=O)[O-])C2=O)C[C@H]1CS(N)(=O)=O	REAL300000577474	1	50	0.0	-94.68	402.78	3.44	-91.24
C[C@]12C[N@@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300000577475	0	49	0.0	-83.68	374.27	10.67	-73.01
C[C@]12C[N@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300000577475	1	49	0.0	-83.02	372.57	11.13	-71.89
C[C@]12C[N@@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300000577476	0	49	0.0	-81.10	374.52	10.66	-70.44
C[C@]12C[N@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300000577476	1	49	0.0	-81.73	372.59	11.10	-70.63
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@@H+]2C[C@H]3[C@H]4C=C[C@H](C4)[C@@]3(C)C2)C1=O	REAL300000577477	0	52	0.0	-84.90	391.56	12.18	-72.72
CC1=CC(C(=O)[O-])=CC=C1N1C(=O)CC([N@H+]2C[C@H]3[C@H]4C=C[C@H](C4)[C@@]3(C)C2)C1=O	REAL300000577477	1	52	0.0	-85.55	393.91	11.75	-73.80
C[C@]12C[N@@H+](C3CC(=O)N(CC4=CC=C(C(=O)[O-])C=C4)C3=O)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300000577478	0	52	0.0	-78.36	396.30	11.29	-67.07
C[C@]12C[N@H+](C3CC(=O)N(CC4=CC=C(C(=O)[O-])C=C4)C3=O)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300000577478	1	52	0.0	-75.88	393.95	11.66	-64.22
C[C@]12C[N@@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300000577479	0	51	0.0	-74.67	379.78	9.93	-64.74
C[C@]12C[N@H+](C3CC(=O)N(CCCCC(=O)[O-])C3=O)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300000577479	1	51	0.0	-74.18	378.14	10.32	-63.86
C[C@]12C[N@@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C[C@H]1[C@H]1CC[C@@H]2C1	REAL300000577480	0	51	0.0	-84.86	380.31	10.77	-74.09
C[C@]12C[N@H+](C3CC(=O)N(C4=CC=C(C(=O)[O-])C=C4)C3=O)C[C@H]1[C@H]1CC[C@@H]2C1	REAL300000577480	1	51	0.0	-83.32	373.95	11.27	-72.05
C[C@]12C[N@@H+](C3CC(=O)N(C4=CC=CC(C(=O)[O-])=C4)C3=O)C[C@H]1[C@H]1CC[C@@H]2C1	REAL300000577481	0	51	0.0	-81.69	380.50	10.76	-70.93
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COCCC1CCC[N@@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3C)C2=O)C1	REAL300000577797	0	53	0.0	-89.36	410.58	10.01	-79.35
COCCC1CCC[N@H+](C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3C)C2=O)C1	REAL300000577797	1	53	0.0	-89.92	403.52	9.98	-79.94
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CC[N@@H+](C)C1CCN(C2CC(=O)N(C3=CC=C(C(=O)[O-])C=C3C)C2=O)C1	REAL300000578015	1	51	0.0	-77.60	386.57	8.07	-69.53
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CC[N@@H+](C)C1CCN(C2CC(=O)N(CC3=CC=C(C(=O)[O-])C=C3)C2=O)C1	REAL300000578016	1	51	0.0	-75.28	393.07	7.74	-67.54
CC[N@H+](C)C1CCN(C2CC(=O)N(CCCCC(=O)[O-])C2=O)C1	REAL300000578017	0	50	0.0	-75.52	379.03	6.43	-69.09
CC[N@@H+](C)C1CCN(C2CC(=O)N(CCCCC(=O)[O-])C2=O)C1	REAL300000578017	1	50	0.0	-70.64	376.21	6.40	-64.24
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CC(C)COC1=CC=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000613594	0	53	0.0	-64.17	392.07	9.75	-54.42
CCOC1=CC=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000613645	0	47	0.0	-64.29	351.28	8.16	-56.13
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CCCOC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1Cl	REAL300000613703	0	50	0.0	-63.31	388.68	9.50	-53.81
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CNC(=O)C1=CC=C(Cl)C=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000613898	0	47	0.0	-66.92	368.46	7.15	-59.77
CCNC(=O)C1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(C)=C1	REAL300000613967	0	53	0.0	-68.26	395.19	7.96	-60.30
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(N3CCCC3)C(F)=C2)CC1	REAL300000614149	0	52	0.0	-61.21	378.98	8.33	-52.88
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCCOCCC2=CC=CC=C2)CC1	REAL300000614302	0	56	0.0	-64.10	424.49	9.78	-54.32
COC1=CC=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(OC)=C1	REAL300000614370	0	51	0.0	-63.75	383.56	6.83	-56.92
CC1=CC=C(C(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000614446	0	49	0.0	-61.35	364.48	9.71	-51.64
CC1=CC=C(C(C)NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)C=C1	REAL300000614457	0	57	0.0	-66.19	438.92	12.25	-53.94
CC1=CC=C(C(C)NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)C=C1	REAL300000614457	1	57	0.0	-69.77	437.77	12.32	-57.45
CC1=CC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000614460	0	56	0.0	-59.48	430.04	12.90	-46.58
CC1=CC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000614460	1	56	0.0	-57.29	433.13	12.88	-44.41
COC1=CC=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1OC	REAL300000614505	0	51	0.0	-61.99	384.70	7.44	-54.55
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(Br)C=C2C(N)=O)CC1	REAL300000614566	0	44	0.0	-60.11	351.13	5.83	-54.28
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=NN(C3=CC=CC=C3)N=C2)CC1	REAL300000614630	0	49	0.0	-62.44	380.40	7.94	-54.50
CCS(=O)(=O)NC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1C	REAL300000614693	0	54	0.0	-70.76	411.76	6.34	-64.42
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(CC(F)(F)F)C2=CC=CC=C2)CC1	REAL300000614794	0	49	0.0	-65.89	372.06	10.43	-55.46
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=C(Cl)C=CC(F)=C1Cl	REAL300000614857	0	46	0.0	-62.77	372.95	10.40	-52.37
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C3NC(=O)COC3=C2)CC1	REAL300000614922	0	46	0.0	-65.10	349.28	5.15	-59.95
CCCNC(=O)C1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000614990	0	53	0.0	-67.87	399.15	7.82	-60.05
CC1=NC=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=N1	REAL300000615037	0	44	0.0	-60.29	337.59	6.09	-54.20
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C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(CC(=O)[O-])CCCC3)C=C2)CC1	REAL300000619892	1	57	0.0	-73.47	416.23	9.40	-64.07
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CSCC(=O)[O-])C=C2)CC1	REAL300000619893	1	45	0.0	-87.09	370.91	7.22	-79.87
CCC(CC)(CC(=O)NC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300000619894	1	56	0.0	-73.98	404.53	9.23	-64.75
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC(C)(C)C(=O)[O-])C=C2)CC1	REAL300000619895	1	50	0.0	-76.66	377.31	7.72	-68.94
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])C=C2)CC1	REAL300000619896	1	52	0.0	-78.43	389.75	8.75	-69.68
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CC=CCC3C(=O)[O-])C=C2)CC1	REAL300000619897	1	52	0.0	-71.25	389.49	9.04	-62.21
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CCC(C(=O)[O-])O3)C=C2)CC1	REAL300000619898	1	49	0.0	-100.74	384.30	7.58	-93.16
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])C=C2)CC1	REAL300000619899	1	56	0.0	-72.79	407.17	10.06	-62.73
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(CC(=O)[O-])CCC3)C=C2)CC1	REAL300000619900	1	54	0.0	-73.99	404.07	8.90	-65.09
CC(OC(C)C(=O)NC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300000619901	1	51	0.0	-85.78	400.00	8.03	-77.75
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(C(=O)[O-])CCOC3)C=C2)CC1	REAL300000619902	1	52	0.0	-75.80	390.14	7.01	-68.79
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(C(=O)[O-])CCC3)C=C2)CC1	REAL300000619903	1	51	0.0	-95.82	389.49	8.80	-87.02
CC(SC(C)C(=O)NC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300000619904	1	51	0.0	-82.72	405.98	8.34	-74.38
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3=C(C(=O)[O-])CCCC3)C=C2)CC1	REAL300000619905	1	52	0.0	-100.97	394.72	10.12	-90.85
CC(CC(=O)[O-])CC(=O)NC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1	REAL300000619906	1	50	0.0	-91.24	382.06	7.87	-83.37
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])C=C2)CC1	REAL300000619907	1	54	0.0	-98.85	396.66	8.79	-90.06
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CC(C(=O)[O-])C3)C=C2)CC1	REAL300000619908	1	48	0.0	-86.50	374.44	7.81	-78.69
CC1=CC=C(C)C(C(=O)NC2=CC=C(C(=O)N3CC[NH+](C)CC3)C=C2)=C1C(=O)[O-]	REAL300000619909	1	54	0.0	-76.99	416.89	9.93	-67.06
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3C(C(=O)[O-])C3(C)C)C=C2)CC1	REAL300000619910	1	51	0.0	-79.72	392.27	8.51	-71.21
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CCCC3C(=O)[O-])C=C2)CC1	REAL300000619911	1	51	0.0	-93.99	389.63	8.34	-85.65
CC(C)CC(C)(CC(=O)[O-])C(=O)NC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1	REAL300000619912	1	59	0.0	-89.61	428.51	9.90	-79.71
CCC(C)(CC(=O)[O-])C(=O)NC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1	REAL300000619913	1	53	0.0	-84.49	393.01	8.06	-76.43
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C(C)(C)SCC(=O)[O-])C=C2)CC1	REAL300000619914	1	51	0.0	-82.91	401.82	8.30	-74.61
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300000619915	1	53	0.0	-65.33	392.59	9.44	-55.89
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)C=C2)CC1	REAL300000619916	1	54	0.0	-81.30	407.75	9.00	-72.30
CC(C)CC(CC(=O)[O-])C(=O)NC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1	REAL300000619917	1	56	0.0	-76.40	416.88	9.55	-66.85
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])C=C2)CC1	REAL300000619918	1	56	0.0	-83.58	411.62	9.43	-74.15
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300000619919	1	45	0.0	-77.44	357.37	7.31	-70.13
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C(C)(C)OCC(=O)[O-])C=C2)CC1	REAL300000619920	1	51	0.0	-86.35	392.03	7.71	-78.64
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CCCCCCC(=O)[O-])C=C2)CC1	REAL300000619921	1	56	0.0	-82.49	432.63	9.75	-72.74
CCC1CC(C(=O)[O-])C(C(=O)NC2=CC=C(C(=O)N3CC[NH+](C)CC3)C=C2)C1	REAL300000619922	1	57	0.0	-94.14	430.17	9.65	-84.49
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CCCCCC(=O)[O-])C=C2)CC1	REAL300000619923	1	53	0.0	-83.63	411.14	8.96	-74.67
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300000619924	1	51	0.0	-73.33	394.59	8.57	-64.76
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(C(=O)[O-])CC3)C=C2)CC1	REAL300000619925	1	48	0.0	-91.60	372.51	8.69	-82.91
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300000619926	1	53	0.0	-77.17	400.18	7.20	-69.97
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3=C(C(=O)[O-])CCCCC3)C=C2)CC1	REAL300000619927	1	55	0.0	-101.24	410.18	10.50	-90.74
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CCC(C(=O)[O-])S3)C=C2)CC1	REAL300000619928	1	49	0.0	-78.62	392.48	8.28	-70.34
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3=C(C(=O)[O-])CCC3)C=C2)CC1	REAL300000619929	1	49	0.0	-100.30	382.38	8.45	-91.85
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C34CC3(C(=O)[O-])CCC4)C=C2)CC1	REAL300000619930	1	52	0.0	-70.48	394.92	9.28	-61.20
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])C=C2)CC1	REAL300000619931	1	58	0.0	-68.14	414.87	10.01	-58.13
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])C=C2)CC1	REAL300000619932	1	57	0.0	-97.04	412.24	10.02	-87.02
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CCCCC(=O)[O-])C=C2)CC1	REAL300000619933	1	50	0.0	-80.28	389.64	8.18	-72.10
C[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3=C(C(=O)[O-])CCCCCC3)C=C2)CC1	REAL300000619934	1	58	0.0	-81.87	418.23	11.10	-70.77
CC(C)OC1=CC=C(C#N)C=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000619973	0	51	0.0	-63.41	389.49	9.38	-54.03
C=CCN(CC=C)C(=O)C1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000620034	0	58	0.0	-65.43	437.89	10.78	-54.65
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(OC3CCCC3)C(Cl)=C2)CC1	REAL300000620089	0	54	0.0	-62.75	410.93	10.73	-52.02
CC1=CC=C(C(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)S1	REAL300000620155	0	46	0.0	-60.78	356.86	8.86	-51.92
CC1=CC=C(C(C)NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)S1	REAL300000620168	0	54	0.0	-63.28	430.04	11.31	-51.97
CC1=CC=C(C(C)NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)S1	REAL300000620168	1	54	0.0	-63.63	430.01	11.47	-52.16
CC1=CC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300000620171	0	53	0.0	-57.25	426.30	11.76	-45.49
CC1=CC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300000620171	1	53	0.0	-52.02	426.01	11.38	-40.64
CCOC1=C(Cl)C=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000620216	0	47	0.0	-62.33	367.64	8.66	-53.67
COC(=O)COC1=CC=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000620283	0	50	0.0	-70.11	385.65	8.85	-61.26
CSC1=CC=C(Cl)C=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000620353	0	44	0.0	-62.52	353.17	9.57	-52.95
CCOC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1C	REAL300000620414	0	50	0.0	-63.68	371.24	8.90	-54.78
CCOC1=CC=C(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C=C1C	REAL300000620434	0	57	0.0	-57.63	440.13	12.15	-45.48
CCOC1=CC=C(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C	REAL300000620434	1	57	0.0	-60.93	439.69	11.86	-49.07
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(OC(C)(C)C)C=C2)CC1	REAL300000620479	0	56	0.0	-63.93	406.34	9.37	-54.56
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(S(C)(=O)=O)C=C2)CC1	REAL300000620632	0	49	0.0	-71.26	386.34	5.72	-65.54
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC(COCC3CC3)=C2)CC1	REAL300000620701	0	54	0.0	-66.15	407.72	10.27	-55.88
CC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1NS(C)(=O)=O	REAL300000620766	0	51	0.0	-69.87	389.96	5.46	-64.41
CC(C)CCOC1=CC=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000620831	0	56	0.0	-64.21	411.04	10.33	-53.88
CC(=O)NC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1Cl	REAL300000620930	0	47	0.0	-66.05	369.28	7.50	-58.55
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC(N2CCOC2=O)=C1	REAL300000620994	0	55	0.0	-72.25	411.90	9.08	-63.17
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C(N2CCOC2=O)C=C1	REAL300000621054	0	55	0.0	-71.59	411.81	9.09	-62.50
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC(F)=C2F)CC1	REAL300000621100	0	40	0.0	-58.63	310.57	8.09	-50.54
O=C([O-])C12CCC1(C(=O)NC1=CC=CC(F)=C1F)C[N@H+](CC1=CC=CC=C1)C2	REAL300000621108	0	48	0.0	-68.61	382.79	11.69	-56.92
O=C([O-])C12CCC1(C(=O)NC1=CC=CC(F)=C1F)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000621108	1	48	0.0	-66.96	385.60	11.55	-55.41
O=C([O-])C1(CC(=O)NC2=CC=CC(F)=C2F)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000621110	0	47	0.0	-56.88	377.50	11.33	-45.55
O=C([O-])C1(CC(=O)NC2=CC=CC(F)=C2F)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000621110	1	47	0.0	-55.18	380.29	11.34	-43.84
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(F)C(C(F)(F)F)=C2)CC1	REAL300000621155	0	43	0.0	-63.05	344.11	8.99	-54.06
CCCOC1=CC=C(C(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000621223	0	56	0.0	-65.83	415.85	10.07	-55.76
CN1C(=O)N(C)C2=CC(NC(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)=CC=C21	REAL300000621292	0	50	0.0	-68.54	380.10	8.84	-59.70
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=C(Cl)C=CC=C2Cl)CC1	REAL300000621380	0	43	0.0	-63.66	353.75	9.02	-54.64
COC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C(C(N)=O)C=C1OC	REAL300000621445	0	52	0.0	-69.30	387.17	4.38	-64.92
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCCC3=CC(OC(F)F)=CC=C32)CC1	REAL300000621505	0	54	0.0	-62.90	391.69	9.16	-53.74
CCC1=CC=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000621550	0	49	0.0	-63.86	368.53	9.64	-54.22
CCC1=CC=C(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)C=C1	REAL300000621561	0	57	0.0	-71.59	437.41	13.08	-58.51
CCC1=CC=C(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)C=C1	REAL300000621561	1	57	0.0	-66.55	441.48	12.28	-54.27
CCC1=CC=C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000621564	0	56	0.0	-56.18	437.46	12.84	-43.34
CCC1=CC=C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000621564	1	56	0.0	-56.51	435.68	12.87	-43.64
CC1=CC(C)=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(C)=C1	REAL300000621602	0	52	0.0	-63.58	381.64	9.90	-53.68
CC1=CC(C)=C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C(C)=C1	REAL300000621622	0	59	0.0	-55.79	448.19	13.08	-42.71
CC1=CC(C)=C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C(C)=C1	REAL300000621622	1	59	0.0	-56.36	448.82	13.12	-43.24
CCOC1=CC=CC=C1C(C)NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000621667	0	53	0.0	-64.62	392.52	9.32	-55.30
CC1=CC=C(C(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1C	REAL300000621727	0	52	0.0	-65.05	381.50	10.23	-54.82
CC1=CC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C=C1C	REAL300000621747	0	59	0.0	-55.63	447.69	13.45	-42.18
CC1=CC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C	REAL300000621747	1	59	0.0	-55.62	450.81	13.45	-42.17
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C3N=C(C4CC4)SC3=C2)CC1	REAL300000621790	0	49	0.0	-64.05	383.99	9.64	-54.41
COC1=CC=C(C)C=C1CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000621899	0	50	0.0	-64.09	375.48	8.20	-55.89
COC1=CC=C(C)C=C1CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000621919	0	57	0.0	-60.48	440.95	11.40	-49.08
COC1=CC=C(C)C=C1CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000621919	1	57	0.0	-58.80	443.97	11.41	-47.39
CCCCCCOCC1=CC=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000621995	0	62	0.0	-65.89	462.71	11.77	-54.12
CC1=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)SC=C1	REAL300000622041	0	43	0.0	-65.04	335.02	7.85	-57.19
CC1=C(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)SC=C1	REAL300000622049	0	51	0.0	-67.81	407.49	10.69	-57.12
CC1=C(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)SC=C1	REAL300000622049	1	51	0.0	-64.42	408.29	10.43	-53.99
CC1=C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)SC=C1	REAL300000622051	0	50	0.0	-54.89	403.20	11.01	-43.88
CC1=C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)SC=C1	REAL300000622051	1	50	0.0	-54.78	402.74	11.04	-43.74
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C(N2CCOCC2)C=C1	REAL300000622091	0	59	0.0	-62.87	427.17	7.85	-55.02
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(F)C(Br)=C2)CC1	REAL300000622151	0	43	0.0	-66.48	352.60	8.86	-57.62
COC1=CC=C(C(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000622209	0	50	0.0	-66.18	372.49	8.34	-57.84
COC1=CC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000622229	0	57	0.0	-61.00	438.12	11.53	-49.47
COC1=CC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000622229	1	57	0.0	-57.61	441.21	11.51	-46.10
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C(Br)C=C1	REAL300000622290	0	46	0.0	-64.02	364.30	9.66	-54.36
CCC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1S(N)(=O)=O	REAL300000622352	0	51	0.0	-68.25	381.94	4.44	-63.81
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=CC=C2Br)CC1	REAL300000622415	0	43	0.0	-60.34	344.21	8.75	-51.59
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=C(F)C=CC=C2Cl)CC1	REAL300000622480	0	43	0.0	-63.87	345.33	8.59	-55.28
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=CC(Cl)=C2Cl)CC1	REAL300000622546	0	43	0.0	-68.39	355.18	9.11	-59.28
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(F)C=C2F)CC1	REAL300000622598	0	43	0.0	-68.12	337.95	8.25	-59.87
O=C([O-])C1(CC(=O)NCC2=CC=C(F)C=C2F)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000622614	0	50	0.0	-56.13	403.18	11.48	-44.65
O=C([O-])C1(CC(=O)NCC2=CC=C(F)C=C2F)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000622614	1	50	0.0	-59.25	402.94	11.45	-47.80
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCC(C)(C)C3=CC=CC=C32)CC1	REAL300000622661	0	56	0.0	-66.18	388.23	10.47	-55.71
COC(=O)C1=CC=C(OC(C)C)C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000622725	0	56	0.0	-68.39	420.92	9.52	-58.87
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1CC1C1=CC=CC=C1	REAL300000622790	0	53	0.0	-65.66	383.32	10.49	-55.17
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(OC3=CC=C(C#N)C=N3)C=C2)CC1	REAL300000622919	0	51	0.0	-67.94	406.70	8.76	-59.18
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300000622945	1	57	0.0	-89.91	420.61	7.66	-82.25
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CCC(=O)[O-]	REAL300000622946	1	48	0.0	-88.72	375.30	6.04	-82.68
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CSCC(=O)[O-]	REAL300000622947	1	49	0.0	-92.44	399.62	6.62	-85.82
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CC(C)(C)C(=O)[O-]	REAL300000622948	1	54	0.0	-87.34	406.55	7.14	-80.20
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)C1CCC(C(=O)[O-])O1	REAL300000622949	1	53	0.0	-79.32	413.12	7.07	-72.25
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)C(C)OC(C)C(=O)[O-]	REAL300000622950	1	55	0.0	-97.01	430.55	7.44	-89.57
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CC1(C(=O)[O-])CCC1	REAL300000622951	1	55	0.0	-97.55	415.82	7.73	-89.82
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CC(C)CC(=O)[O-]	REAL300000622952	1	54	0.0	-87.53	410.04	7.30	-80.23
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)C1CC(C(=O)[O-])C1	REAL300000622953	1	52	0.0	-89.28	399.35	7.20	-82.08
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)C1C(C(=O)[O-])C1(C)C	REAL300000622954	1	55	0.0	-84.89	417.74	7.91	-76.98
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)C1CCCC1C(=O)[O-]	REAL300000622955	1	55	0.0	-50.89	411.74	8.20	-42.69
CCC(C)(CC(=O)[O-])C(=O)NC1=CC(C(=O)N2CC[NH+](C)CC2)=CC=C1OC	REAL300000622956	1	57	0.0	-87.26	421.83	7.46	-79.80
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300000622957	1	49	0.0	-57.19	378.69	7.31	-49.88
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)C(C)(C)OCC(=O)[O-]	REAL300000622958	1	55	0.0	-99.41	422.15	7.14	-92.27
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CCCCCC(=O)[O-]	REAL300000622959	1	57	0.0	-94.46	439.80	8.39	-86.07
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300000622960	1	55	0.0	-87.61	421.50	7.96	-79.65
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CC1(C(=O)[O-])CC1	REAL300000622961	1	52	0.0	-100.89	399.70	8.07	-92.82
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)C1=C(C(=O)[O-])CCC1	REAL300000622962	1	53	0.0	-100.73	411.34	7.90	-92.83
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)CCCCC(=O)[O-]	REAL300000622963	1	54	0.0	-90.55	418.30	7.60	-82.95
CC(CC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300000622965	0	59	0.0	-76.09	433.18	12.67	-63.42
CC(CC(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300000622965	1	59	0.0	-70.38	435.31	13.15	-57.23
O=C([O-])C1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CCCCCC1	REAL300000622966	0	62	0.0	-73.92	424.09	12.80	-61.12
O=C([O-])C1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CCCCCC1	REAL300000622966	1	62	0.0	-71.35	424.09	12.81	-58.54
O=C([O-])C1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CCCC1	REAL300000622967	0	56	0.0	-69.32	397.82	11.36	-57.96
O=C([O-])C1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CCCC1	REAL300000622967	1	56	0.0	-68.31	399.87	11.35	-56.96
CC(C)(CC(=O)[O-])CC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622968	0	55	0.0	-72.91	390.76	9.93	-62.98
CC(C)(CC(=O)[O-])CC(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622968	1	55	0.0	-71.97	394.72	10.60	-61.37
O=C([O-])C(CC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)C1=CC=CC=C1	REAL300000622969	0	56	0.0	-67.86	424.99	12.77	-55.09
O=C([O-])C(CC(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)C1=CC=CC=C1	REAL300000622969	1	56	0.0	-67.00	416.66	12.49	-54.51
O=C(CC1(C(=O)[O-])CCCCC1)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622970	0	59	0.0	-70.17	408.03	11.73	-58.44
O=C(CC1(C(=O)[O-])CCCCC1)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622970	1	59	0.0	-73.09	408.10	11.73	-61.36
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622971	0	54	0.0	-74.22	395.84	10.93	-63.29
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622971	1	54	0.0	-73.42	401.29	11.32	-62.10
O=C([O-])CCC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622972	0	46	0.0	-63.40	341.86	8.34	-55.06
O=C([O-])CCC(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622972	1	46	0.0	-63.38	341.95	8.35	-55.03
O=C([O-])CC1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CCCCC1	REAL300000622973	0	62	0.0	-60.17	420.53	11.55	-48.62
O=C([O-])CC1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CCCCC1	REAL300000622973	1	62	0.0	-58.32	420.60	11.56	-46.76
O=C([O-])CC1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CCCC1	REAL300000622974	0	59	0.0	-60.53	411.30	11.14	-49.39
O=C([O-])CC1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CCCC1	REAL300000622974	1	59	0.0	-59.07	411.36	11.15	-47.92
O=C([O-])CSCC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622975	0	47	0.0	-73.72	373.77	9.57	-64.15
O=C([O-])CSCC(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622975	1	47	0.0	-73.30	364.70	8.90	-64.40
CCC(CC)(CC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000622976	0	58	0.0	-74.51	409.89	10.99	-63.52
CCC(CC)(CC(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000622976	1	58	0.0	-72.29	404.30	11.10	-61.19
CC(C)(CC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000622977	0	52	0.0	-65.75	382.17	10.10	-55.65
CC(C)(CC(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000622977	1	52	0.0	-65.78	382.12	10.09	-55.69
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622978	0	54	0.0	-74.20	395.81	10.93	-63.27
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622978	1	54	0.0	-73.52	393.34	11.24	-62.28
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622979	0	54	0.0	-74.22	395.84	10.93	-63.29
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622979	1	54	0.0	-73.42	401.29	11.32	-62.10
O=C([O-])C1CCC(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)O1	REAL300000622980	0	51	0.0	-81.83	382.82	9.36	-72.47
O=C([O-])C1CCC(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)O1	REAL300000622980	1	51	0.0	-82.56	387.31	10.03	-72.53
O=C([O-])C1C2C=CC(CC2)C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622981	0	58	0.0	-39.52	411.76	12.34	-27.18
O=C([O-])C1C2C=CC(CC2)C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622981	1	58	0.0	-53.31	414.39	11.34	-41.97
O=C([O-])CC1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CCC1	REAL300000622982	0	56	0.0	-61.68	398.56	10.60	-51.08
O=C([O-])CC1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CCC1	REAL300000622982	1	56	0.0	-62.06	407.38	11.23	-50.83
CC(OC(C)C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000622983	0	53	0.0	-76.88	392.63	9.70	-67.18
CC(OC(C)C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000622983	1	53	0.0	-77.90	404.79	10.47	-67.43
O=C(CC1(C(=O)[O-])CCOC1)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622984	0	54	0.0	-71.52	389.24	8.82	-62.70
O=C(CC1(C(=O)[O-])CCOC1)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622984	1	54	0.0	-69.40	385.83	8.87	-60.53
O=C([O-])C1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CCC1	REAL300000622985	0	53	0.0	-74.74	393.53	11.07	-63.67
O=C([O-])C1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CCC1	REAL300000622985	1	53	0.0	-73.38	390.51	11.53	-61.85
CC(SC(C)C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000622986	0	53	0.0	-77.05	404.07	10.17	-66.88
CC(SC(C)C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000622986	1	53	0.0	-76.30	410.20	10.71	-65.59
O=C([O-])C1=C(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CCCC1	REAL300000622987	0	54	0.0	-54.23	391.73	11.32	-42.91
O=C([O-])C1=C(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CCCC1	REAL300000622987	1	54	0.0	-56.78	391.77	11.34	-45.44
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622988	0	50	0.0	-75.22	392.37	11.38	-63.84
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622988	1	50	0.0	-75.01	396.79	12.07	-62.94
CC(CC(=O)[O-])CC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622989	0	52	0.0	-73.17	385.02	10.23	-62.94
CC(CC(=O)[O-])CC(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622989	1	52	0.0	-73.18	384.97	10.23	-62.95
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622990	0	56	0.0	-75.32	396.88	10.46	-64.86
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622990	1	56	0.0	-72.51	397.21	10.49	-62.02
O=C([O-])C1CC(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300000622991	0	50	0.0	-71.60	368.02	9.49	-62.11
O=C([O-])C1CC(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C1	REAL300000622991	1	50	0.0	-75.37	377.77	10.16	-65.21
CC1=CC=C(C)C(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)=C1C(=O)[O-]	REAL300000622992	0	56	0.0	-62.86	423.76	11.86	-51.00
CC1=CC=C(C)C(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)=C1C(=O)[O-]	REAL300000622992	1	56	0.0	-65.40	417.01	11.65	-53.75
CC1(C)C(C(=O)[O-])C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622993	0	53	0.0	-62.26	396.35	10.91	-51.35
CC1(C)C(C(=O)[O-])C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622993	1	53	0.0	-62.05	395.19	10.86	-51.19
O=C([O-])C1CCCC1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622994	0	53	0.0	-74.12	390.41	10.61	-63.51
O=C([O-])C1CCCC1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622994	1	53	0.0	-59.18	388.58	11.26	-47.92
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622995	0	61	0.0	-63.25	421.72	11.65	-51.60
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622995	1	61	0.0	-44.74	421.21	12.47	-32.27
CCC(C)(CC(=O)[O-])C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622996	0	55	0.0	-67.06	385.88	9.74	-57.32
CCC(C)(CC(=O)[O-])C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622996	1	55	0.0	-68.41	395.99	10.45	-57.96
CC(C)(SCC(=O)[O-])C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622998	0	53	0.0	-76.68	406.07	10.69	-65.99
CC(C)(SCC(=O)[O-])C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000622998	1	53	0.0	-77.48	406.12	10.71	-66.77
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000622999	0	55	0.0	-58.65	397.51	12.40	-46.25
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C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCCOC2CCCC2)CC1	REAL300000624594	0	53	0.0	-63.34	387.71	8.06	-55.28
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NCCCOC1CCCC1	REAL300000624610	0	60	0.0	-53.46	456.83	10.75	-42.71
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NCCCOC1CCCC1	REAL300000624610	1	60	0.0	-57.16	454.59	11.31	-45.85
CC1=C(Cl)C=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1Cl	REAL300000624705	0	43	0.0	-61.36	349.28	9.47	-51.89
CCOCCOC1=C(Cl)C=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000624771	0	54	0.0	-61.67	425.92	9.17	-52.50
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(Cl)C(S(N)(=O)=O)=C2)CC1	REAL300000624874	0	45	0.0	-66.58	366.18	3.49	-63.09
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CSC(Br)=C2)CC1	REAL300000624985	0	40	0.0	-64.38	337.30	7.87	-56.51
CC1=CC(C(=O)N2CCCC2)=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000625047	0	57	0.0	-68.30	412.37	9.73	-58.57
COCCOC1=C(Cl)C=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000625109	0	51	0.0	-61.76	404.06	8.21	-53.55
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC(COC3CCCCC3)=C2)CC1	REAL300000625169	0	60	0.0	-65.92	437.94	11.37	-54.55
CCC(C)SC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(C)=C1	REAL300000625264	0	56	0.0	-63.71	422.07	12.14	-51.57
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC(F)=CC(N3CCOCC3)=C2)CC1	REAL300000625327	0	53	0.0	-65.92	388.95	6.86	-59.06
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC(CS(C)(=O)=O)=C2)CC1	REAL300000625436	0	49	0.0	-70.79	384.83	6.13	-64.66
CC1=CC(Br)=CC(C)=C1CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000625498	0	49	0.0	-62.67	381.52	9.84	-52.83
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC3(C(=O)[O-])CCCC3)C=C21	REAL300000625522	0	52	0.0	-85.25	404.29	10.05	-75.20
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C21	REAL300000625523	0	51	0.0	-68.28	392.24	8.74	-59.54
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)C=C21	REAL300000625524	0	52	0.0	-69.17	422.46	10.88	-58.29
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC3(C(=O)[O-])CCCCC3)C=C21	REAL300000625525	0	55	0.0	-82.46	414.27	10.41	-72.05
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3CC=CCC3C(=O)[O-])C=C21	REAL300000625526	0	50	0.0	-62.75	398.16	9.46	-53.29
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CCC(=O)[O-])C=C21	REAL300000625527	0	42	0.0	-64.13	348.39	7.14	-56.99
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC3(CC(=O)[O-])CCCC3)C=C21	REAL300000625528	0	55	0.0	-79.50	417.43	9.92	-69.58
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CSCC(=O)[O-])C=C21	REAL300000625529	0	43	0.0	-69.49	371.24	7.72	-61.77
CCC(CC)(CC(=O)NC1=CC=C2OC(=O)N(CC[NH+](C)C)C2=C1)C(=O)[O-]	REAL300000625530	0	54	0.0	-58.28	411.38	9.75	-48.53
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC(C)(C)C(=O)[O-])C=C21	REAL300000625531	0	48	0.0	-65.94	379.64	8.24	-57.70
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])C=C21	REAL300000625532	0	50	0.0	-61.74	391.69	9.35	-52.39
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3CC=CCC3C(=O)[O-])C=C21	REAL300000625533	0	50	0.0	-62.75	398.16	9.46	-53.29
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3CCC(C(=O)[O-])O3)C=C21	REAL300000625534	0	47	0.0	-73.15	384.77	8.11	-65.04
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])C=C21	REAL300000625535	0	54	0.0	-60.31	414.86	10.18	-50.13
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC3(CC(=O)[O-])CCC3)C=C21	REAL300000625536	0	52	0.0	-74.81	404.61	9.41	-65.40
CC(OC(C)C(=O)NC1=CC=C2OC(=O)N(CC[NH+](C)C)C2=C1)C(=O)[O-]	REAL300000625537	0	49	0.0	-67.80	402.43	8.54	-59.26
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC3(C(=O)[O-])CCOC3)C=C21	REAL300000625538	0	50	0.0	-85.61	392.01	7.53	-78.08
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC3(C(=O)[O-])CCC3)C=C21	REAL300000625539	0	49	0.0	-86.54	387.72	9.56	-76.98
CC(SC(C)C(=O)NC1=CC=C2OC(=O)N(CC[NH+](C)C)C2=C1)C(=O)[O-]	REAL300000625540	0	49	0.0	-61.88	410.32	8.95	-52.93
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3=C(C(=O)[O-])CCCC3)C=C21	REAL300000625541	0	50	0.0	-67.29	395.94	10.64	-56.65
CC(CC(=O)[O-])CC(=O)NC1=CC=C2OC(=O)N(CC[NH+](C)C)C2=C1	REAL300000625542	0	48	0.0	-65.14	382.23	8.39	-56.75
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])C=C21	REAL300000625543	0	52	0.0	-58.86	397.78	9.90	-48.96
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3CC(C(=O)[O-])C3)C=C21	REAL300000625544	0	46	0.0	-83.06	375.17	8.32	-74.74
CC1=CC=C(C)C(C(=O)NC2=CC=C3OC(=O)N(CC[NH+](C)C)C3=C2)=C1C(=O)[O-]	REAL300000625545	0	52	0.0	-57.43	418.76	10.26	-47.17
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3C(C(=O)[O-])C3(C)C)C=C21	REAL300000625546	0	49	0.0	-69.09	392.65	9.01	-60.08
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3CCCC3C(=O)[O-])C=C21	REAL300000625547	0	49	0.0	-53.71	386.15	9.29	-44.42
CC(C)CC(C)(CC(=O)[O-])C(=O)NC1=CC=C2OC(=O)N(CC[NH+](C)C)C2=C1	REAL300000625548	0	57	0.0	-71.75	426.66	10.35	-61.40
CCC(C)(CC(=O)[O-])C(=O)NC1=CC=C2OC(=O)N(CC[NH+](C)C)C2=C1	REAL300000625549	0	51	0.0	-61.92	393.49	8.55	-53.37
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C(C)(C)SCC(=O)[O-])C=C21	REAL300000625550	0	49	0.0	-70.51	403.59	8.82	-61.69
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])C=C21	REAL300000625551	0	51	0.0	-47.13	395.09	9.77	-37.36
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)C=C21	REAL300000625552	0	52	0.0	-73.40	408.17	9.51	-63.89
CC(C)CC(CC(=O)[O-])C(=O)NC1=CC=C2OC(=O)N(CC[NH+](C)C)C2=C1	REAL300000625553	0	54	0.0	-55.05	416.97	9.89	-45.16
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])C=C21	REAL300000625554	0	54	0.0	-72.62	413.04	10.01	-62.61
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C21	REAL300000625555	0	43	0.0	-63.83	356.76	7.82	-56.01
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C(C)(C)OCC(=O)[O-])C=C21	REAL300000625556	0	49	0.0	-72.29	393.80	8.25	-64.04
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CCCCCCC(=O)[O-])C=C21	REAL300000625557	0	54	0.0	-74.65	434.38	10.27	-64.38
CCC1CC(C(=O)[O-])C(C(=O)NC2=CC=C3OC(=O)N(CC[NH+](C)C)C3=C2)C1	REAL300000625558	0	55	0.0	-61.10	424.70	9.94	-51.16
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CCCCCC(=O)[O-])C=C21	REAL300000625559	0	51	0.0	-73.44	412.88	9.49	-63.95
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C21	REAL300000625560	0	49	0.0	-74.73	394.15	9.07	-65.66
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CC3(C(=O)[O-])CC3)C=C21	REAL300000625561	0	46	0.0	-69.73	372.80	9.18	-60.55
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C21	REAL300000625562	0	51	0.0	-62.79	402.08	7.60	-55.19
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3=C(C(=O)[O-])CCCCC3)C=C21	REAL300000625563	0	53	0.0	-61.55	411.88	11.09	-50.46
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3CCC(C(=O)[O-])S3)C=C21	REAL300000625564	0	47	0.0	-66.65	392.16	8.73	-57.92
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C3=C(C(=O)[O-])CCC3)C=C21	REAL300000625565	0	47	0.0	-63.24	383.53	9.00	-54.24
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)C34CC3(C(=O)[O-])CCC4)C=C21	REAL300000625566	0	50	0.0	-88.10	396.93	9.63	-78.47
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])C=C21	REAL300000625567	0	55	0.0	-87.53	411.95	10.51	-77.02
C[NH+](C)CCN1C(=O)OC2=CC=C(NC(=O)CCCCC(=O)[O-])C=C21	REAL300000625568	0	48	0.0	-70.95	391.38	8.71	-62.24
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(N3C=CN=C3)C=C2)CC1	REAL300000625651	0	50	0.0	-67.93	381.61	10.58	-57.35
CC(C)CCC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000625719	0	55	0.0	-65.96	403.40	11.44	-54.52
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C3CNC(=O)C3=C2)CC1	REAL300000625816	0	45	0.0	-70.45	340.84	5.45	-65.00
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NC1=CC=C2CNC(=O)C2=C1	REAL300000625836	0	52	0.0	-61.90	408.56	8.65	-53.25
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NC1=CC=C2CNC(=O)C2=C1	REAL300000625836	1	52	0.0	-72.58	410.52	8.38	-64.20
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C3OCCC3=C2)CC1	REAL300000625865	0	45	0.0	-67.13	335.86	7.77	-59.36
O=C([O-])C12CCC1(C(=O)NC1=CC=C3OCCC3=C1)C[N@H+](CC1=CC=CC=C1)C2	REAL300000625876	0	53	0.0	-68.26	410.28	10.54	-57.72
O=C([O-])C12CCC1(C(=O)NC1=CC=C3OCCC3=C1)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000625876	1	53	0.0	-76.27	405.12	11.25	-65.02
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NC1=CC=C2OCCC2=C1	REAL300000625879	0	52	0.0	-58.46	402.25	11.00	-47.46
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NC1=CC=C2OCCC2=C1	REAL300000625879	1	52	0.0	-63.23	403.90	10.74	-52.49
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300000625887	1	57	0.0	-84.96	420.72	10.18	-74.78
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300000625888	1	56	0.0	-86.67	408.98	8.86	-77.81
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CC=CCC3C(=O)[O-])C=C2)CC1	REAL300000625889	1	55	0.0	-69.58	406.66	9.66	-59.92
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CCC(=O)[O-])C=C2)CC1	REAL300000625890	1	47	0.0	-78.47	365.22	7.28	-71.19
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CSCC(=O)[O-])C=C2)CC1	REAL300000625891	1	48	0.0	-85.41	388.08	7.84	-77.57
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC(CC)(CC)C(=O)[O-])C=C2)CC1	REAL300000625892	1	59	0.0	-83.86	428.40	9.92	-73.94
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC(C)(C)C(=O)[O-])C=C2)CC1	REAL300000625893	1	53	0.0	-78.08	395.89	8.37	-69.71
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])C=C2)CC1	REAL300000625894	1	55	0.0	-65.70	407.38	9.40	-56.30
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CC=CCC3C(=O)[O-])C=C2)CC1	REAL300000625895	1	55	0.0	-69.58	406.66	9.66	-59.92
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CCC(C(=O)[O-])O3)C=C2)CC1	REAL300000625896	1	52	0.0	-98.88	401.48	8.20	-90.68
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(CC(=O)[O-])CCC3)C=C2)CC1	REAL300000625897	1	57	0.0	-72.23	419.86	9.53	-62.70
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C(C)OC(C)C(=O)[O-])C=C2)CC1	REAL300000625898	1	54	0.0	-93.57	418.49	8.68	-84.89
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(C(=O)[O-])CCOC3)C=C2)CC1	REAL300000625899	1	55	0.0	-73.55	407.14	7.68	-65.87
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC3(C(=O)[O-])CCC3)C=C2)CC1	REAL300000625900	1	54	0.0	-93.88	406.67	9.42	-84.46
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C(C)SC(C)C(=O)[O-])C=C2)CC1	REAL300000625901	1	54	0.0	-88.52	424.56	9.00	-79.52
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3=C(C(=O)[O-])CCCC3)C=C2)CC1	REAL300000625902	1	55	0.0	-98.46	412.52	10.76	-87.70
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)CC(C)CC(=O)[O-])C=C2)CC1	REAL300000625903	1	53	0.0	-89.27	399.23	8.49	-80.78
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])C=C2)CC1	REAL300000625904	1	57	0.0	-96.78	413.84	9.41	-87.37
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CC(C(=O)[O-])C3)C=C2)CC1	REAL300000625905	1	51	0.0	-84.80	391.62	8.43	-76.37
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3C(C(=O)[O-])C3(C)C)C=C2)CC1	REAL300000625906	1	54	0.0	-78.06	409.45	9.13	-68.93
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C3CCCC3C(=O)[O-])C=C2)CC1	REAL300000625907	1	54	0.0	-92.15	406.81	8.96	-83.19
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C(C)(CC)CC(=O)[O-])C=C2)CC1	REAL300000625908	1	56	0.0	-82.69	410.19	8.68	-74.01
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C(C)(C)SCC(=O)[O-])C=C2)CC1	REAL300000625909	1	54	0.0	-76.64	418.45	8.96	-67.68
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300000625910	1	56	0.0	-81.48	410.11	9.89	-71.59
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)C=C2)CC1	REAL300000625911	1	57	0.0	-79.82	424.92	9.62	-70.20
CC[NH+]1CCN(C(=O)C2=CC=C(NC(=O)C(CC(=O)[O-])CC(C)C)C=C2)CC1	REAL300000625912	1	59	0.0	-74.62	433.99	10.14	-64.48
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COCCOC1=CC=C(F)C=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000629925	0	51	0.0	-64.09	388.97	7.61	-56.48
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000629956	1	53	0.0	-88.00	403.43	12.12	-75.88
CCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000629956	1	53	0.0	-82.59	403.47	12.11	-70.48
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000629957	1	56	0.0	-88.59	391.38	11.57	-77.02
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000629957	1	56	0.0	-81.46	391.78	11.27	-70.19
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000629958	1	50	0.0	-88.01	373.38	10.75	-77.26
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000629958	1	50	0.0	-81.01	372.24	10.74	-70.27
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000629959	1	49	0.0	-78.38	363.21	9.50	-68.88
CCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000629959	1	49	0.0	-79.33	361.05	9.44	-69.89
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000629960	1	50	0.0	-83.59	394.11	11.95	-71.64
CCC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000629960	1	50	0.0	-81.77	392.25	12.08	-69.69
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000629961	1	53	0.0	-79.79	384.64	11.17	-68.62
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000629961	1	53	0.0	-81.26	382.49	11.10	-70.16
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000629962	1	48	0.0	-49.15	361.16	9.98	-39.17
CCC[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000629962	1	48	0.0	-60.57	358.47	10.32	-50.25
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000629963	1	56	0.0	-68.02	395.72	11.05	-56.97
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000629963	1	56	0.0	-76.35	395.47	11.04	-65.31
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000629964	1	53	0.0	-68.12	387.59	10.68	-57.44
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000629964	1	53	0.0	-75.83	385.44	10.61	-65.22
CCC[N@@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000629965	1	41	0.0	-80.76	342.24	8.47	-72.29
CCC[N@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000629965	1	41	0.0	-81.74	340.04	8.41	-73.33
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC(CC)(CC)C(=O)[O-])=C2C1	REAL300000629966	1	52	0.0	-78.72	382.37	10.50	-68.22
CCC[N@H+]1CC2=CC=CC(NC(=O)CC(CC)(CC)C(=O)[O-])=C2C1	REAL300000629966	1	52	0.0	-84.51	375.46	10.45	-74.06
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC4=CC=CC=C4C3)=C2C1	REAL300000629967	1	54	0.0	-87.02	412.48	12.95	-74.07
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC4=CC=CC=C4C3)=C2C1	REAL300000629967	1	54	0.0	-81.19	411.33	12.94	-68.25
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3CCCCC3)=C2C1	REAL300000629968	1	59	0.0	-79.40	418.46	12.05	-67.35
CCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3CCCCC3)=C2C1	REAL300000629968	1	59	0.0	-67.05	417.80	12.03	-55.02
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000629969	1	46	0.0	-70.99	349.16	9.02	-61.97
CCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000629969	1	46	0.0	-71.97	347.84	8.94	-63.03
CCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000629970	1	48	0.0	-60.81	363.04	10.03	-50.78
CCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000629970	1	48	0.0	-60.84	360.41	9.99	-50.85
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000629971	1	48	0.0	-49.15	361.16	9.98	-39.17
CCC[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000629971	1	48	0.0	-60.57	358.47	10.32	-50.25
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000629972	1	45	0.0	-90.39	355.69	8.85	-81.54
CCC[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000629972	1	45	0.0	-83.67	353.62	8.83	-74.84
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000629973	1	52	0.0	-57.05	386.52	10.95	-46.10
CCC[N@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000629973	1	52	0.0	-55.72	386.10	10.93	-44.79
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000629974	1	50	0.0	-69.12	373.71	10.11	-59.01
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000629974	1	50	0.0	-75.27	372.76	10.09	-65.18
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)OC(C)C(=O)[O-])=C2C1	REAL300000629975	1	47	0.0	-86.25	371.89	9.21	-77.04
CCC[N@H+]1CC2=CC=CC(NC(=O)C(C)OC(C)C(=O)[O-])=C2C1	REAL300000629975	1	47	0.0	-92.09	371.47	9.22	-82.87
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000629976	1	48	0.0	-79.85	361.36	8.23	-71.62
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000629976	1	48	0.0	-79.90	361.08	8.21	-71.69
CCC[N@@H+]1CC2=CC=CC(NC(=O)CN(CC(=O)[O-])C3=CC=C(OC)C=C3)=C2C1	REAL300000629977	1	56	0.0	-76.44	440.05	10.79	-65.65
CCC[N@H+]1CC2=CC=CC(NC(=O)CN(CC(=O)[O-])C3=CC=C(OC)C=C3)=C2C1	REAL300000629977	1	56	0.0	-81.62	437.04	10.72	-70.90
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000629978	1	47	0.0	-88.82	357.03	10.24	-78.58
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000629978	1	47	0.0	-81.88	356.79	10.24	-71.64
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)SC(C)C(=O)[O-])=C2C1	REAL300000629979	1	47	0.0	-85.65	376.91	9.56	-76.09
CCC[N@H+]1CC2=CC=CC(NC(=O)C(C)SC(C)C(=O)[O-])=C2C1	REAL300000629979	1	47	0.0	-89.30	378.76	9.64	-79.66
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000629980	0	48	0.0	-73.70	367.72	10.73	-62.97
CCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000629980	1	48	0.0	-94.36	367.86	11.42	-82.94
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC4=CC=CC=C43)=C2C1	REAL300000629981	1	57	0.0	-80.06	422.93	12.85	-67.21
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC4=CC=CC=C43)=C2C1	REAL300000629981	1	57	0.0	-83.35	420.79	12.94	-70.41
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000629982	1	44	0.0	-85.57	365.20	10.90	-74.67
CCC[N@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000629982	1	44	0.0	-68.59	365.35	10.78	-57.81
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)CC(=O)[O-])=C2C1	REAL300000629983	1	46	0.0	-81.17	353.50	9.14	-72.03
CCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)CC(=O)[O-])=C2C1	REAL300000629983	1	46	0.0	-81.42	351.26	9.06	-72.36
CCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000629984	1	50	0.0	-80.95	367.50	9.99	-70.96
CCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000629984	1	50	0.0	-90.10	366.72	10.01	-80.09
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000629985	1	44	0.0	-81.62	343.52	9.00	-72.62
CCC[N@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000629985	1	44	0.0	-81.24	343.50	9.00	-72.24
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C)C=CC(C)=C3C(=O)[O-])=C2C1	REAL300000629986	1	50	0.0	-70.73	396.43	11.08	-59.65
CCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C)C=CC(C)=C3C(=O)[O-])=C2C1	REAL300000629986	1	50	0.0	-71.63	394.72	11.03	-60.60
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000629987	1	47	0.0	-66.76	361.49	9.62	-57.14
CCC[N@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000629987	1	47	0.0	-67.17	360.91	9.63	-57.54
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000629988	1	47	0.0	-63.77	355.14	10.00	-53.77
CCC[N@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000629988	1	47	0.0	-57.96	354.15	9.93	-48.03
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3=CSC=C3)=C2C1	REAL300000629989	1	50	0.0	-78.34	391.99	10.99	-67.35
CCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3=CSC=C3)=C2C1	REAL300000629989	1	50	0.0	-79.73	390.66	10.91	-68.82
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])CC(C)C)=C2C1	REAL300000629990	1	55	0.0	-69.04	394.64	11.02	-58.02
CCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])CC(C)C)=C2C1	REAL300000629990	1	55	0.0	-84.41	394.15	11.20	-73.21
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(CC)(CC(=O)[O-])C3=CC=C(C)C=C3)=C2C1	REAL300000629991	1	59	0.0	-79.99	435.74	12.98	-67.01
CCC[N@H+]1CC2=CC=CC(NC(=O)C(CC)(CC(=O)[O-])C3=CC=C(C)C=C3)=C2C1	REAL300000629991	1	59	0.0	-68.43	432.55	13.01	-55.42
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3=CC=C(F)C=C3)=C2C1	REAL300000629992	1	53	0.0	-66.12	406.59	12.01	-54.11
CCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3=CC=C(F)C=C3)=C2C1	REAL300000629992	1	53	0.0	-77.76	406.80	11.99	-65.77
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC)CC(=O)[O-])=C2C1	REAL300000629993	1	49	0.0	-75.64	361.80	9.27	-66.37
CCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC)CC(=O)[O-])=C2C1	REAL300000629993	1	49	0.0	-74.63	362.27	9.25	-65.38
CCCN1CC2=CC=CC(NC(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)=C2C1	REAL300000629994	0	55	0.0	-63.83	398.90	8.31	-55.52
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000629995	1	47	0.0	-84.33	373.71	9.59	-74.74
CCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000629995	1	47	0.0	-85.36	371.49	9.51	-75.85
CCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000629996	1	49	0.0	-51.58	366.45	10.87	-40.71
CCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000629996	1	49	0.0	-62.95	365.34	10.74	-52.21
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC4=CC=CC=C43)=C2C1	REAL300000629997	1	54	0.0	-87.59	411.75	12.68	-74.91
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC4=CC=CC=C43)=C2C1	REAL300000629997	1	54	0.0	-84.04	410.32	12.91	-71.13
CCC[N@@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000629998	1	51	0.0	-63.47	398.27	11.90	-51.57
CCC[N@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000629998	1	51	0.0	-77.98	399.34	11.83	-66.15
CCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000629999	1	50	0.0	-88.47	377.99	10.27	-78.20
CCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000629999	1	50	0.0	-87.40	379.68	10.30	-77.10
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000630000	1	51	0.0	-81.53	405.08	12.01	-69.52
CCC[N@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000630000	1	51	0.0	-78.29	404.15	11.81	-66.48
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC(F)(F)C3(F)F)=C2C1	REAL300000630001	1	47	0.0	-75.52	377.12	10.49	-65.03
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC(F)(F)C3(F)F)=C2C1	REAL300000630001	1	47	0.0	-74.55	377.89	10.47	-64.08
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630002	1	52	0.0	-68.19	386.32	10.79	-57.40
CCC[N@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630002	1	52	0.0	-67.60	388.06	10.39	-57.21
CCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000630003	1	52	0.0	-63.83	381.54	10.85	-52.98
CCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000630003	1	52	0.0	-60.57	384.12	10.90	-49.67
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=C(C)C=C3)=C2C1	REAL300000630004	1	53	0.0	-79.33	412.96	12.26	-67.07
CCC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=C(C)C=C3)=C2C1	REAL300000630004	1	53	0.0	-85.23	412.69	12.26	-72.97
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000630005	1	47	0.0	-88.83	363.91	9.00	-79.83
CCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000630005	1	47	0.0	-89.81	361.70	8.92	-80.89
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C)SC(C)=C3C(=O)[O-])=C2C1	REAL300000630006	1	47	0.0	-64.53	384.02	10.14	-54.39
CCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C)SC(C)=C3C(=O)[O-])=C2C1	REAL300000630006	1	47	0.0	-66.27	381.84	10.07	-56.20
CCC[N@@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000630007	1	52	0.0	-79.39	405.37	11.03	-68.36
CCC[N@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000630007	1	52	0.0	-79.44	405.54	11.04	-68.40
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC(CC)CC3C(=O)[O-])=C2C1	REAL300000630008	1	53	0.0	-86.68	401.39	10.90	-75.78
CCC[N@H+]1CC2=CC=CC(NC(=O)C3CC(CC)CC3C(=O)[O-])=C2C1	REAL300000630008	1	53	0.0	-86.98	392.68	11.75	-75.23
CCC[N@@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000630009	1	49	0.0	-82.46	383.87	10.25	-72.21
CCC[N@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000630009	1	49	0.0	-82.51	384.04	10.26	-72.25
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000630010	1	47	0.0	-73.83	366.26	9.79	-64.04
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000630010	1	47	0.0	-70.21	361.80	9.79	-60.42
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000630011	1	44	0.0	-84.85	342.92	9.93	-74.92
CCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000630011	1	44	0.0	-85.80	343.09	9.94	-75.86
CCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630012	1	49	0.0	-80.89	372.80	8.37	-72.52
CCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630012	1	49	0.0	-74.49	370.53	8.32	-66.17
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000630013	0	51	0.0	-75.92	384.25	10.88	-65.04
CCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000630013	1	51	0.0	-94.87	383.07	11.85	-83.02
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000630014	1	45	0.0	-75.19	362.44	9.49	-65.70
CCC[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000630014	1	45	0.0	-75.54	360.55	9.43	-66.11
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000630015	0	45	0.0	-93.12	353.88	9.76	-83.36
CCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000630015	1	45	0.0	-93.60	354.95	9.74	-83.86
CCC[N@@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000630016	1	48	0.0	-91.40	366.56	10.93	-80.47
CCC[N@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000630016	1	48	0.0	-91.21	367.36	10.96	-80.25
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000630017	1	54	0.0	-54.54	389.29	10.91	-43.63
CCC[N@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000630017	1	54	0.0	-57.23	391.04	10.99	-46.24
CCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630018	1	53	0.0	-81.96	383.57	11.25	-70.71
CCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630018	1	53	0.0	-81.29	383.39	11.27	-70.02
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000630019	1	56	0.0	-85.05	411.02	12.02	-73.03
CCC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000630019	1	56	0.0	-90.03	413.31	11.84	-78.19
CCC[N@@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000630020	1	46	0.0	-76.55	362.37	9.47	-67.08
CCC[N@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000630020	1	46	0.0	-76.62	362.54	9.47	-67.15
CCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630021	0	54	0.0	-95.68	389.92	12.37	-83.31
CCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630021	1	54	0.0	-95.69	388.13	12.31	-83.38
CCC[N@@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000630022	1	53	0.0	-81.19	417.51	12.52	-68.67
CCC[N@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000630022	1	53	0.0	-78.74	409.11	12.77	-65.97
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])C3=CC=C(OC)C=C3)=C2C1	REAL300000630023	1	54	0.0	-69.28	420.34	10.57	-58.71
CCC[N@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])C3=CC=C(OC)C=C3)=C2C1	REAL300000630023	1	54	0.0	-67.81	421.34	10.58	-57.23
CCC[N@@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])C3=CC=C(Cl)C=C3)=C2C1	REAL300000630024	1	50	0.0	-66.25	407.74	11.73	-54.52
CCC[N@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])C3=CC=C(Cl)C=C3)=C2C1	REAL300000630024	1	50	0.0	-65.65	407.63	11.79	-53.86
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(F)C(C#N)=C2)CC1	REAL300000630046	0	41	0.0	-62.01	325.68	8.42	-53.59
N#CC1=CC(NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=CC=C1F	REAL300000630058	0	49	0.0	-85.33	401.18	11.94	-73.39
N#CC1=CC(NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=CC=C1F	REAL300000630058	1	49	0.0	-67.26	399.47	11.26	-56.00
N#CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1F	REAL300000630061	0	48	0.0	-60.79	395.48	11.61	-49.18
N#CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1F	REAL300000630061	1	48	0.0	-70.08	394.74	11.32	-58.76
CCOCCOC1=CC=C(Cl)C=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000630100	0	54	0.0	-63.10	421.14	9.02	-54.08
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC(Br)=CC=C2Cl)CC1	REAL300000630156	0	40	0.0	-60.66	334.47	9.17	-51.49
COC1=CC=C(COCCCNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000630218	0	57	0.0	-65.80	432.18	8.34	-57.46
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630247	0	56	0.0	-79.56	420.52	13.01	-66.55
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630247	1	56	0.0	-88.97	427.25	12.96	-76.01
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630248	0	59	0.0	-90.62	412.47	12.46	-78.16
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630248	1	59	0.0	-87.58	407.47	11.19	-76.39
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000630249	0	53	0.0	-80.39	395.90	11.60	-68.79
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000630249	1	53	0.0	-87.90	396.88	11.60	-76.30
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000630250	0	52	0.0	-79.14	384.73	10.29	-68.85
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000630250	1	52	0.0	-79.20	384.83	10.29	-68.91
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630251	0	53	0.0	-85.55	412.74	12.35	-73.20
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630251	1	53	0.0	-77.43	415.70	12.73	-64.70
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000630252	0	56	0.0	-79.40	407.03	11.96	-67.44
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000630252	1	56	0.0	-88.73	407.22	11.97	-76.76
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630253	0	51	0.0	-85.63	388.78	10.95	-74.68
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630253	1	51	0.0	-61.24	381.95	10.78	-50.46
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000630254	0	59	0.0	-68.97	418.69	11.88	-57.09
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000630254	1	59	0.0	-67.29	419.22	11.89	-55.40
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000630255	0	56	0.0	-67.70	411.33	11.46	-56.24
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000630255	1	56	0.0	-70.48	407.23	11.43	-59.05
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000630256	0	44	0.0	-82.37	361.52	9.18	-73.19
CCCC[N@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000630256	1	44	0.0	-81.51	363.83	9.25	-72.26
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(CC)(CC)C(=O)[O-])=C2C1	REAL300000630257	0	55	0.0	-87.83	403.87	11.28	-76.55
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC(CC)(CC)C(=O)[O-])=C2C1	REAL300000630257	1	55	0.0	-75.80	399.27	11.29	-64.51
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC4=CC=CC=C4C3)=C2C1	REAL300000630258	0	57	0.0	-80.32	433.33	13.81	-66.51
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC4=CC=CC=C4C3)=C2C1	REAL300000630258	1	57	0.0	-87.03	435.99	13.79	-73.24
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3CCCCC3)=C2C1	REAL300000630259	0	62	0.0	-80.30	440.32	12.93	-67.37
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3CCCCC3)=C2C1	REAL300000630259	1	62	0.0	-65.60	440.06	12.84	-52.76
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000630260	0	49	0.0	-71.84	371.54	9.78	-62.06
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000630260	1	49	0.0	-71.05	372.23	9.78	-61.27
CCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000630261	0	51	0.0	-49.27	383.02	10.77	-38.50
CCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000630261	1	51	0.0	-59.78	379.27	11.02	-48.76
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630262	0	51	0.0	-85.63	388.78	10.95	-74.68
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630262	1	51	0.0	-61.24	381.95	10.78	-50.46
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000630263	0	48	0.0	-84.48	374.44	9.60	-74.88
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000630263	1	48	0.0	-92.13	374.18	9.57	-82.56
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000630264	0	55	0.0	-56.44	408.15	11.74	-44.70
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000630264	1	55	0.0	-56.87	404.39	11.66	-45.21
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000630265	0	53	0.0	-68.68	395.66	10.96	-57.72
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000630265	1	53	0.0	-69.07	396.85	10.94	-58.13
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)OC(C)C(=O)[O-])=C2C1	REAL300000630266	0	50	0.0	-86.92	393.08	9.98	-76.94
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)OC(C)C(=O)[O-])=C2C1	REAL300000630266	1	50	0.0	-75.82	392.44	9.96	-65.86
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000630267	0	51	0.0	-80.20	382.74	9.00	-71.20
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000630267	1	51	0.0	-81.24	381.73	9.01	-72.23
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000630268	0	50	0.0	-88.37	381.88	10.67	-77.70
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000630268	1	50	0.0	-88.83	380.54	11.08	-77.75
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)SC(C)C(=O)[O-])=C2C1	REAL300000630269	0	50	0.0	-86.81	398.44	10.35	-76.46
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)SC(C)C(=O)[O-])=C2C1	REAL300000630269	1	50	0.0	-67.55	398.03	10.43	-57.12
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000630270	0	51	0.0	-74.34	389.23	11.50	-62.84
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000630270	1	51	0.0	-73.82	386.81	11.44	-62.38
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000630271	0	47	0.0	-67.94	386.34	11.51	-56.43
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000630271	1	47	0.0	-69.04	386.47	11.51	-57.53
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)CC(=O)[O-])=C2C1	REAL300000630272	0	49	0.0	-81.31	374.98	9.91	-71.40
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)CC(=O)[O-])=C2C1	REAL300000630272	1	49	0.0	-81.32	375.08	9.92	-71.40
CCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630273	0	53	0.0	-89.98	391.42	10.86	-79.12
CCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630273	1	53	0.0	-81.18	390.78	10.86	-70.32
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000630274	0	47	0.0	-81.15	367.15	9.85	-71.30
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000630274	1	47	0.0	-78.51	364.77	9.78	-68.73
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C)C=CC(C)=C3C(=O)[O-])=C2C1	REAL300000630275	0	53	0.0	-84.68	418.44	11.88	-72.80
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C)C=CC(C)=C3C(=O)[O-])=C2C1	REAL300000630275	1	53	0.0	-63.41	411.22	11.83	-51.58
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000630276	0	50	0.0	-71.08	381.38	10.40	-60.68
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000630276	1	50	0.0	-67.78	385.23	10.55	-57.23
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000630277	0	50	0.0	-57.76	377.25	10.73	-47.03
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000630277	1	50	0.0	-63.67	376.67	10.77	-52.90
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3=CSC=C3)=C2C1	REAL300000630278	0	53	0.0	-65.38	414.31	11.77	-53.61
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3=CSC=C3)=C2C1	REAL300000630278	1	53	0.0	-65.37	414.45	11.77	-53.60
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630279	0	58	0.0	-48.91	404.34	11.45	-37.46
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630279	1	58	0.0	-69.20	418.10	11.75	-57.45
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3=CC=C(F)C=C3)=C2C1	REAL300000630280	0	56	0.0	-64.66	428.95	12.78	-51.88
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])C3=CC=C(F)C=C3)=C2C1	REAL300000630280	1	56	0.0	-79.78	426.83	12.72	-67.06
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC)CC(=O)[O-])=C2C1	REAL300000630281	0	52	0.0	-75.94	383.72	10.04	-65.90
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC)CC(=O)[O-])=C2C1	REAL300000630281	1	52	0.0	-75.18	383.77	10.03	-65.15
CCCCN1CC2=CC=CC(NC(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)=C2C1	REAL300000630282	1	58	0.0	-62.15	422.20	9.15	-53.00
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000630283	0	50	0.0	-84.77	396.05	10.37	-74.40
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000630283	1	50	0.0	-84.80	396.25	10.39	-74.41
CCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630284	0	52	0.0	-50.14	387.22	11.39	-38.75
CCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630284	1	52	0.0	-63.57	386.82	11.51	-52.06
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC4=CC=CC=C43)=C2C1	REAL300000630285	0	57	0.0	-83.99	434.02	13.76	-70.23
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC4=CC=CC=C43)=C2C1	REAL300000630285	1	57	0.0	-87.49	434.02	13.56	-73.93
CCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630286	0	54	0.0	-77.02	417.13	12.72	-64.30
CCCC[N@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630286	1	54	0.0	-65.30	417.71	12.60	-52.70
CCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000630287	0	53	0.0	-89.36	399.27	11.06	-78.30
CCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000630287	1	53	0.0	-88.35	399.96	11.08	-77.27
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000630288	0	54	0.0	-72.16	424.90	12.65	-59.51
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000630288	1	54	0.0	-74.97	427.48	12.79	-62.18
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630289	0	55	0.0	-67.98	417.07	11.21	-56.77
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630289	1	55	0.0	-77.74	409.16	11.52	-66.22
CCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000630290	0	55	0.0	-79.03	402.67	11.60	-67.43
CCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000630290	1	55	0.0	-78.19	405.32	11.66	-66.53
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=C(C)C=C3)=C2C1	REAL300000630291	0	56	0.0	-85.02	436.37	13.11	-71.91
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=C(C)C=C3)=C2C1	REAL300000630291	1	56	0.0	-77.62	437.11	13.40	-64.22
CCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2C1	REAL300000630292	0	44	0.0	-89.93	345.69	10.16	-79.77
CCCC[N@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2C1	REAL300000630292	1	44	0.0	-64.33	346.32	9.22	-55.11
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000630293	0	50	0.0	-89.24	386.27	9.77	-79.47
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000630293	1	50	0.0	-89.18	386.46	9.80	-79.38
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C)SC(C)=C3C(=O)[O-])=C2C1	REAL300000630294	0	50	0.0	-68.75	402.63	10.86	-57.89
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C)SC(C)=C3C(=O)[O-])=C2C1	REAL300000630294	1	50	0.0	-66.54	403.37	10.86	-55.68
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000630295	0	55	0.0	-80.21	426.88	11.81	-68.40
CCCC[N@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000630295	1	55	0.0	-80.29	426.97	11.81	-68.48
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC(CC)CC3C(=O)[O-])=C2C1	REAL300000630296	0	56	0.0	-86.59	422.54	11.70	-74.89
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3CC(CC)CC3C(=O)[O-])=C2C1	REAL300000630296	1	56	0.0	-88.34	420.67	11.61	-76.73
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000630297	0	52	0.0	-83.28	405.38	11.03	-72.25
CCCC[N@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000630297	1	52	0.0	-83.32	405.47	11.03	-72.29
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000630298	0	50	0.0	-70.52	385.50	10.64	-59.88
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000630298	1	50	0.0	-75.22	385.60	10.50	-64.72
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000630299	0	47	0.0	-85.73	364.42	10.71	-75.02
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000630299	1	47	0.0	-86.60	364.53	10.71	-75.89
CCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630300	0	52	0.0	-81.93	392.44	9.12	-72.81
CCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630300	1	52	0.0	-81.00	394.55	9.15	-71.85
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000630301	0	54	0.0	-94.73	403.75	12.61	-82.12
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000630301	1	54	0.0	-95.77	404.70	12.62	-83.15
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000630302	0	48	0.0	-82.80	382.03	10.21	-72.59
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000630302	1	48	0.0	-76.00	382.03	10.20	-65.80
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000630303	0	48	0.0	-93.87	375.37	10.54	-83.33
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000630303	1	48	0.0	-62.13	377.93	10.28	-51.85
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000630304	0	51	0.0	-93.70	389.66	11.62	-82.08
CCCC[N@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000630304	1	51	0.0	-91.93	388.93	11.73	-80.20
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000630305	0	57	0.0	-58.44	412.48	11.75	-46.69
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000630305	1	57	0.0	-54.28	412.85	11.76	-42.52
CCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630306	0	56	0.0	-83.23	404.84	12.05	-71.18
CCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630306	1	56	0.0	-82.84	403.05	11.96	-70.88
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000630307	0	59	0.0	-89.74	437.92	12.69	-77.05
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000630307	1	59	0.0	-81.91	438.02	12.68	-69.23
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000630308	0	49	0.0	-77.38	383.88	10.25	-67.13
CCCC[N@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000630308	1	49	0.0	-77.38	383.98	10.25	-67.13
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630309	0	57	0.0	-94.57	410.43	13.09	-81.48
CCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630309	1	57	0.0	-95.56	412.62	13.18	-82.38
CCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000630310	0	56	0.0	-89.86	439.04	13.30	-76.56
CCCC[N@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000630310	1	56	0.0	-77.69	427.83	13.47	-64.22
CCCC[N@@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])C3=CC=C(OC)C=C3)=C2C1	REAL300000630311	0	57	0.0	-69.97	441.85	11.36	-58.61
CCCC[N@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])C3=CC=C(OC)C=C3)=C2C1	REAL300000630311	1	57	0.0	-70.46	439.87	11.22	-59.24
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC(C(F)(F)F)=CC=C2F)CC1	REAL300000630392	0	43	0.0	-61.83	343.32	9.06	-52.77
COC(=O)NC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1F	REAL300000630482	0	48	0.0	-61.65	371.36	6.31	-55.34
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630559	0	59	0.0	-84.29	442.05	13.41	-70.88
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630559	1	59	0.0	-89.31	444.92	13.47	-75.84
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630560	0	62	0.0	-88.12	426.84	12.92	-75.20
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630560	1	62	0.0	-87.92	424.97	11.68	-76.24
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000630561	0	56	0.0	-80.70	413.48	12.09	-68.61
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000630561	1	56	0.0	-81.55	411.33	12.01	-69.54
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000630562	0	55	0.0	-79.94	401.40	10.81	-69.13
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000630562	1	55	0.0	-80.61	399.57	10.74	-69.87
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630563	0	56	0.0	-78.29	428.40	13.28	-65.01
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630563	1	56	0.0	-78.68	432.49	13.23	-65.45
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000630564	0	59	0.0	-80.77	419.88	12.45	-68.32
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000630564	1	59	0.0	-82.22	421.59	12.38	-69.84
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630565	0	54	0.0	-86.07	406.34	11.45	-74.62
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630565	1	54	0.0	-48.53	402.66	11.35	-37.18
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CCC(=O)[O-])=C2C1	REAL300000630566	0	46	0.0	-72.78	357.55	9.21	-63.57
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CCC(=O)[O-])=C2C1	REAL300000630566	1	46	0.0	-72.30	358.64	9.18	-63.12
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000630567	0	62	0.0	-63.54	436.73	12.40	-51.14
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000630567	1	62	0.0	-77.26	433.83	12.31	-64.95
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000630568	0	59	0.0	-76.30	425.53	11.96	-64.34
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000630568	1	59	0.0	-70.88	424.82	11.92	-58.96
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000630569	0	47	0.0	-82.81	379.40	9.68	-73.13
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000630569	1	47	0.0	-83.05	378.57	9.71	-73.34
CCC(CC)(CC(=O)NC1=CC=CC2=C1C[N@H+](CCC(C)C)C2)C(=O)[O-]	REAL300000630570	0	58	0.0	-80.72	420.54	11.80	-68.92
CCC(CC)(CC(=O)NC1=CC=CC2=C1C[N@@H+](CCC(C)C)C2)C(=O)[O-]	REAL300000630570	1	58	0.0	-85.32	414.01	11.73	-73.59
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000630571	0	52	0.0	-72.12	389.10	10.29	-61.83
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000630571	1	52	0.0	-72.67	386.96	10.23	-62.44
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000630572	0	54	0.0	-49.77	400.58	11.26	-38.51
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000630572	1	54	0.0	-59.11	399.15	11.58	-47.53
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630573	0	54	0.0	-86.07	406.34	11.45	-74.62
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630573	1	54	0.0	-48.53	402.66	11.35	-37.18
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000630574	0	51	0.0	-92.98	392.03	10.06	-82.92
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000630574	1	51	0.0	-92.98	394.07	10.13	-82.85
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000630575	0	58	0.0	-58.81	423.08	12.21	-46.60
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000630575	1	58	0.0	-54.53	424.24	12.18	-42.35
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000630576	0	56	0.0	-69.17	413.25	11.46	-57.71
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000630576	1	56	0.0	-69.17	414.48	11.46	-57.71
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C(C)OC(C)C(=O)[O-])=C2C1	REAL300000630577	0	53	0.0	-87.68	409.56	10.53	-77.15
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C(C)OC(C)C(=O)[O-])=C2C1	REAL300000630577	1	53	0.0	-76.35	409.96	10.46	-65.89
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000630578	0	54	0.0	-80.55	402.31	9.57	-70.98
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000630578	1	54	0.0	-80.75	400.19	9.51	-71.24
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000630579	0	53	0.0	-83.12	396.83	11.02	-72.10
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000630579	1	53	0.0	-83.29	395.00	11.51	-71.78
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C(C)SC(C)C(=O)[O-])=C2C1	REAL300000630580	0	53	0.0	-87.25	415.57	10.89	-76.36
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C(C)SC(C)C(=O)[O-])=C2C1	REAL300000630580	1	53	0.0	-68.95	416.61	10.95	-58.00
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000630581	0	54	0.0	-97.00	403.62	12.65	-84.35
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000630581	1	54	0.0	-95.65	403.75	12.62	-83.03
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000630582	0	50	0.0	-71.00	402.44	12.01	-58.99
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000630582	1	50	0.0	-69.71	404.24	12.05	-57.66
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)CC(=O)[O-])=C2C1	REAL300000630583	0	52	0.0	-83.52	389.87	10.38	-73.14
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC(C)CC(=O)[O-])=C2C1	REAL300000630583	1	52	0.0	-82.00	391.88	10.42	-71.58
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630584	0	56	0.0	-90.43	408.98	11.35	-79.08
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630584	1	56	0.0	-80.17	408.58	11.35	-68.82
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000630585	0	50	0.0	-79.91	385.23	10.37	-69.54
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000630585	1	50	0.0	-82.05	383.79	10.34	-71.71
CC1=CC=C(C)C(C(=O)NC2=CC=CC3=C2C[N@H+](CCC(C)C)C3)=C1C(=O)[O-]	REAL300000630586	0	56	0.0	-71.53	435.48	12.36	-59.17
CC1=CC=C(C)C(C(=O)NC2=CC=CC3=C2C[N@@H+](CCC(C)C)C3)=C1C(=O)[O-]	REAL300000630586	1	56	0.0	-71.94	436.17	12.39	-59.55
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000630587	0	53	0.0	-69.75	397.91	10.83	-58.92
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000630587	1	53	0.0	-68.16	402.70	11.05	-57.11
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000630588	0	53	0.0	-63.95	393.60	11.21	-52.74
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000630588	1	53	0.0	-63.67	394.52	11.28	-52.39
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630589	0	61	0.0	-73.24	432.83	12.37	-60.87
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630589	1	61	0.0	-80.07	437.80	12.35	-67.72
CCC(C)(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@H+](CCC(C)C)C2	REAL300000630590	0	55	0.0	-76.64	400.88	10.55	-66.09
CCC(C)(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@@H+](CCC(C)C)C2	REAL300000630590	1	55	0.0	-74.93	403.67	10.61	-64.32
CC(C)CCN1CC2=CC=CC(NC(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)=C2C1	REAL300000630591	1	61	0.0	-63.78	437.97	9.61	-54.17
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000630592	0	53	0.0	-86.38	410.98	10.82	-75.56
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000630592	1	53	0.0	-86.31	410.92	10.81	-75.50
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630593	0	55	0.0	-52.03	405.51	12.15	-39.88
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630593	1	55	0.0	-52.48	402.78	11.74	-40.74
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630594	0	57	0.0	-77.28	434.58	13.19	-64.09
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630594	1	57	0.0	-79.08	438.17	13.12	-65.96
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000630595	0	56	0.0	-89.05	415.57	11.47	-77.58
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000630595	1	56	0.0	-88.38	417.78	11.55	-76.83
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000630596	0	57	0.0	-72.70	440.66	13.11	-59.59
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000630596	1	57	0.0	-76.27	443.02	13.19	-63.08
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630597	0	58	0.0	-67.47	428.71	11.56	-55.91
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630597	1	58	0.0	-70.64	423.19	12.00	-58.64
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000630598	0	58	0.0	-63.32	423.01	12.15	-51.17
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000630598	1	58	0.0	-79.28	420.49	12.07	-67.21
CC1=CC=C(C(CC(=O)NC2=CC=CC3=C2C[N@H+](CCC(C)C)C3)C(=O)[O-])C=C1	REAL300000630599	0	59	0.0	-80.17	452.04	13.53	-66.64
CC1=CC=C(C(CC(=O)NC2=CC=CC3=C2C[N@@H+](CCC(C)C)C3)C(=O)[O-])C=C1	REAL300000630599	1	59	0.0	-85.79	451.85	13.85	-71.94
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2C1	REAL300000630600	0	47	0.0	-89.73	364.74	10.75	-78.98
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2C1	REAL300000630600	1	47	0.0	-64.46	365.77	9.78	-54.68
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000630601	0	53	0.0	-90.80	401.19	10.24	-80.56
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000630601	1	53	0.0	-90.83	401.12	10.22	-80.61
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@H+](CCC(C)C)C3)=C(C)S1	REAL300000630602	0	53	0.0	-66.61	421.31	11.38	-55.23
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@@H+](CCC(C)C)C3)=C(C)S1	REAL300000630602	1	53	0.0	-69.26	420.02	11.37	-57.89
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000630603	0	58	0.0	-80.85	443.54	12.34	-68.51
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000630603	1	58	0.0	-81.59	441.71	12.26	-69.33
CCC1CC(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@H+](CCC(C)C)C3)C1	REAL300000630604	0	59	0.0	-87.10	441.09	12.19	-74.91
CCC1CC(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@@H+](CCC(C)C)C3)C1	REAL300000630604	1	59	0.0	-81.24	437.49	12.09	-69.15
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000630605	0	55	0.0	-83.86	422.04	11.55	-72.31
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000630605	1	55	0.0	-84.58	420.21	11.48	-73.10
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000630606	0	53	0.0	-70.67	401.62	11.08	-59.59
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000630606	1	53	0.0	-75.65	403.15	11.00	-64.65
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000630607	0	50	0.0	-85.89	381.99	11.21	-74.68
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000630607	1	50	0.0	-87.05	379.85	11.13	-75.92
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630608	0	55	0.0	-71.10	411.96	10.19	-60.91
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630608	1	55	0.0	-73.70	411.72	9.74	-63.96
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000630609	0	57	0.0	-97.11	420.37	13.06	-84.05
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000630609	1	57	0.0	-96.23	419.17	13.03	-83.20
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000630610	0	51	0.0	-83.48	400.53	10.72	-72.76
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000630610	1	51	0.0	-85.34	399.72	10.73	-74.61
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000630611	0	51	0.0	-95.78	392.01	10.98	-84.80
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000630611	1	51	0.0	-78.22	392.43	10.71	-67.51
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000630612	0	54	0.0	-96.25	404.55	12.05	-84.20
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000630612	1	54	0.0	-92.39	406.42	12.22	-80.17
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000630613	0	60	0.0	-55.66	429.64	12.27	-43.39
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000630613	1	60	0.0	-58.54	429.29	12.26	-46.28
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630614	0	59	0.0	-83.87	420.12	12.46	-71.41
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630614	1	59	0.0	-83.16	420.30	12.46	-70.70
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000630615	0	62	0.0	-90.19	454.59	13.21	-76.98
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000630615	1	62	0.0	-87.02	447.35	13.25	-73.77
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000630616	0	52	0.0	-78.07	400.54	10.77	-67.30
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000630616	1	52	0.0	-78.88	398.71	10.70	-68.18
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630617	0	60	0.0	-96.51	429.50	13.65	-82.86
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630617	1	60	0.0	-95.76	430.24	13.71	-82.05
CC(C)CC[N@@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000630618	0	59	0.0	-84.49	453.93	13.77	-70.72
CC(C)CC[N@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000630618	1	59	0.0	-90.36	455.90	13.79	-76.57
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630619	1	57	0.0	-81.63	432.68	11.29	-70.34
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630619	1	57	0.0	-80.80	430.80	11.24	-69.56
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630620	1	60	0.0	-89.09	421.46	10.71	-78.38
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630620	1	60	0.0	-91.85	423.17	10.59	-81.26
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000630621	1	54	0.0	-82.83	408.24	9.90	-72.93
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000630621	1	54	0.0	-82.47	406.19	9.83	-72.64
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000630622	1	53	0.0	-81.99	394.26	8.55	-73.44
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000630622	1	53	0.0	-81.66	397.09	8.57	-73.09
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630623	1	54	0.0	-84.87	423.90	11.08	-73.79
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630623	1	54	0.0	-80.89	427.10	11.01	-69.88
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000630624	1	57	0.0	-83.10	418.50	10.26	-72.84
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000630624	1	57	0.0	-82.73	416.44	10.17	-72.56
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630625	1	52	0.0	-86.95	400.95	9.24	-77.71
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630625	1	52	0.0	-62.63	394.39	9.07	-53.56
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CCC(=O)[O-])=C2C1	REAL300000630626	1	44	0.0	-74.77	350.42	6.94	-67.83
COCCC[N@H+]1CC2=CC=CC(NC(=O)CCC(=O)[O-])=C2C1	REAL300000630626	1	44	0.0	-74.80	352.38	6.97	-67.83
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000630627	1	60	0.0	-70.96	428.81	10.15	-60.81
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000630627	1	60	0.0	-78.67	428.68	10.12	-68.55
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000630628	1	57	0.0	-77.73	420.16	9.75	-67.98
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000630628	1	57	0.0	-78.15	419.38	9.69	-68.46
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000630629	1	45	0.0	-84.02	374.03	7.48	-76.54
COCCC[N@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000630629	1	45	0.0	-84.39	373.14	7.49	-76.90
CCC(CC)(CC(=O)NC1=CC=CC2=C1C[N@H+](CCCOC)C2)C(=O)[O-]	REAL300000630630	1	56	0.0	-90.31	414.29	9.53	-80.78
CCC(CC)(CC(=O)NC1=CC=CC2=C1C[N@@H+](CCCOC)C2)C(=O)[O-]	REAL300000630630	1	56	0.0	-86.67	408.56	9.51	-77.16
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000630631	1	50	0.0	-73.88	381.66	8.04	-65.84
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000630631	1	50	0.0	-73.94	381.53	8.02	-65.92
COCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000630632	1	52	0.0	-49.41	395.20	9.06	-40.35
COCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000630632	1	52	0.0	-61.32	391.49	9.31	-52.01
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630633	1	52	0.0	-86.95	400.95	9.24	-77.71
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000630633	1	52	0.0	-62.63	394.39	9.07	-53.56
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000630634	1	49	0.0	-86.08	386.61	7.89	-78.19
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000630634	1	49	0.0	-90.00	388.73	7.95	-82.05
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000630635	1	56	0.0	-58.15	420.31	10.03	-48.12
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000630635	1	56	0.0	-57.85	419.79	10.00	-47.85
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000630636	1	54	0.0	-71.72	405.98	9.21	-62.51
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000630636	1	54	0.0	-77.66	406.70	9.19	-68.47
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)OC(C)C(=O)[O-])=C2C1	REAL300000630637	1	51	0.0	-88.55	405.60	8.29	-80.26
COCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)OC(C)C(=O)[O-])=C2C1	REAL300000630637	1	51	0.0	-76.93	404.58	8.24	-68.69
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000630638	1	52	0.0	-82.22	397.10	7.37	-74.85
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000630638	1	52	0.0	-83.13	393.90	7.30	-75.83
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000630639	1	51	0.0	-91.27	390.75	9.32	-81.95
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000630639	1	51	0.0	-84.15	389.84	9.31	-74.84
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)SC(C)C(=O)[O-])=C2C1	REAL300000630640	1	51	0.0	-88.71	410.97	8.66	-80.05
COCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)SC(C)C(=O)[O-])=C2C1	REAL300000630640	1	51	0.0	-68.92	410.16	8.71	-60.21
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000630641	1	52	0.0	-97.68	399.50	10.44	-87.24
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000630641	1	52	0.0	-96.75	398.59	10.41	-86.34
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000630642	1	48	0.0	-70.26	398.50	9.79	-60.47
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000630642	1	48	0.0	-70.01	396.64	9.74	-60.27
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C)CC(=O)[O-])=C2C1	REAL300000630643	1	50	0.0	-83.78	387.14	8.20	-75.58
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C)CC(=O)[O-])=C2C1	REAL300000630643	1	50	0.0	-84.11	386.48	8.20	-75.91
COCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630644	1	54	0.0	-92.68	403.60	9.14	-83.54
COCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630644	1	54	0.0	-82.63	403.31	9.14	-73.49
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000630645	1	48	0.0	-83.61	379.31	8.13	-75.48
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000630645	1	48	0.0	-84.01	379.25	8.14	-75.87
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C)C=CC(C)=C3C(=O)[O-])=C2C1	REAL300000630646	1	54	0.0	-69.36	429.74	10.11	-59.25
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C)C=CC(C)=C3C(=O)[O-])=C2C1	REAL300000630646	1	54	0.0	-72.63	427.91	10.08	-62.55
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000630647	1	51	0.0	-69.85	392.55	8.63	-61.22
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000630647	1	51	0.0	-66.39	394.53	8.79	-57.60
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000630648	1	51	0.0	-63.75	388.21	9.01	-54.74
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000630648	1	51	0.0	-65.16	389.12	9.07	-56.09
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630649	1	59	0.0	-42.42	421.21	9.92	-32.50
COCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630649	1	59	0.0	-39.28	419.96	9.68	-29.60
CCC(C)(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@H+](CCCOC)C2	REAL300000630650	1	53	0.0	-77.62	396.25	8.34	-69.28
CCC(C)(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@@H+](CCCOC)C2	REAL300000630650	1	53	0.0	-76.80	395.92	8.32	-68.48
COCCCN1CC2=CC=CC(NC(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)=C2C1	REAL300000630651	0	59	0.0	-65.82	432.57	7.38	-58.44
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000630652	1	51	0.0	-87.26	406.47	8.62	-78.64
COCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000630652	1	51	0.0	-87.76	405.17	8.59	-79.17
COCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630653	1	53	0.0	-50.68	395.07	9.50	-41.18
COCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630653	1	53	0.0	-66.13	396.65	9.73	-56.40
COCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630654	1	55	0.0	-63.94	430.22	11.07	-52.87
COCCC[N@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000630654	1	55	0.0	-80.88	432.77	10.89	-69.99
COCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000630655	1	54	0.0	-90.39	410.34	9.27	-81.12
COCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000630655	1	54	0.0	-90.45	412.35	9.33	-81.12
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000630656	1	55	0.0	-73.39	435.31	10.90	-62.49
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000630656	1	55	0.0	-77.54	437.25	11.00	-66.54
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630657	1	56	0.0	-68.90	423.35	9.36	-59.54
COCCC[N@H+]1CC2=CC=CC(NC(=O)C(CC(=O)[O-])CC(C)C)=C2C1	REAL300000630657	1	56	0.0	-71.43	426.64	9.32	-62.11
COCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000630658	1	56	0.0	-62.94	415.40	9.87	-53.07
COCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000630658	1	56	0.0	-64.26	415.42	9.88	-54.38
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=C(C)C=C3)=C2C1	REAL300000630659	1	57	0.0	-87.33	448.53	11.38	-75.95
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=C(C)C=C3)=C2C1	REAL300000630659	1	57	0.0	-87.53	445.77	11.34	-76.19
COCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2C1	REAL300000630660	1	45	0.0	-65.73	358.18	7.50	-58.23
COCCC[N@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2C1	REAL300000630660	1	45	0.0	-93.14	356.70	8.45	-84.69
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000630661	1	51	0.0	-91.71	396.67	8.03	-83.68
COCCC[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000630661	1	51	0.0	-92.17	395.37	8.00	-84.17
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C)SC(C)=C3C(=O)[O-])=C2C1	REAL300000630662	1	51	0.0	-69.65	416.98	9.23	-60.42
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C)SC(C)=C3C(=O)[O-])=C2C1	REAL300000630662	1	51	0.0	-67.88	417.92	9.20	-58.68
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000630663	1	56	0.0	-82.89	436.42	10.07	-72.82
COCCC[N@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000630663	1	56	0.0	-82.90	436.28	10.05	-72.85
CCC1CC(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@H+](CCCOC)C3)C1	REAL300000630664	1	57	0.0	-65.31	427.99	9.70	-55.61
CCC1CC(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@@H+](CCCOC)C3)C1	REAL300000630664	1	57	0.0	-81.97	432.10	9.88	-72.09
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000630665	1	53	0.0	-86.01	414.92	9.29	-76.72
COCCC[N@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000630665	1	53	0.0	-85.98	414.78	9.27	-76.71
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000630666	1	51	0.0	-79.23	393.17	8.81	-70.42
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000630666	1	51	0.0	-76.01	398.53	8.82	-67.19
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000630667	1	48	0.0	-88.98	374.72	8.95	-80.03
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000630667	1	48	0.0	-87.99	374.68	8.94	-79.05
COCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630668	1	53	0.0	-83.69	406.48	7.44	-76.25
COCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000630668	1	53	0.0	-75.95	406.35	7.52	-68.43
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000630669	1	55	0.0	-98.23	415.01	10.86	-87.37
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000630669	1	55	0.0	-97.13	414.01	10.84	-86.29
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000630670	1	49	0.0	-84.73	394.20	8.50	-76.23
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000630670	1	49	0.0	-84.86	395.66	8.58	-76.28
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000630671	1	49	0.0	-96.82	386.65	8.78	-88.04
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000630671	1	49	0.0	-79.57	387.27	8.52	-71.05
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000630672	1	52	0.0	-96.23	401.83	9.90	-86.33
COCCC[N@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000630672	1	52	0.0	-94.50	398.27	9.97	-84.53
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000630673	1	58	0.0	-59.43	425.96	10.13	-49.30
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000630673	1	58	0.0	-56.53	423.89	10.01	-46.52
COCCC[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630674	1	57	0.0	-85.27	416.92	10.32	-74.95
COCCC[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000630674	1	57	0.0	-84.17	417.23	10.32	-73.85
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000630675	1	60	0.0	-88.28	443.99	11.10	-77.18
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000630675	1	60	0.0	-88.35	441.91	11.04	-77.31
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000630676	1	50	0.0	-80.07	393.42	8.51	-71.56
COCCC[N@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000630676	1	50	0.0	-80.12	393.28	8.49	-71.63
COCCC[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630677	1	58	0.0	-95.93	422.60	11.38	-84.55
COCCC[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000630677	1	58	0.0	-98.60	422.79	11.41	-87.19
COCCC[N@@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000630678	1	57	0.0	-92.27	451.20	11.58	-80.69
COCCC[N@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000630678	1	57	0.0	-85.02	440.12	11.72	-73.30
CSCCC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000630718	0	50	0.0	-66.11	387.57	10.61	-55.50
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(N3CCOCC3)C(F)=C2)CC1	REAL300000630817	0	53	0.0	-67.33	392.61	7.07	-60.26
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCCC2=NC3=C(CCCC3)S2)CC1	REAL300000630881	0	55	0.0	-63.31	417.48	9.42	-53.89
CCOC1=CC=C(Br)C=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000630940	0	47	0.0	-62.74	370.70	8.91	-53.83
CC(C)OC(=O)C1=CC=C(Cl)C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000630998	0	52	0.0	-65.40	410.28	10.88	-54.52
C=C(C)COC1=CC=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000631119	0	51	0.0	-64.09	383.60	9.56	-54.53
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C3C(=O)N(CC4CC4)C(=O)C3=C2)CC1	REAL300000631179	0	54	0.0	-66.17	419.10	9.75	-56.42
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC(F)=CC=C2Cl)CC1	REAL300000631268	0	40	0.0	-61.43	319.59	8.62	-52.81
O=C([O-])C1(CC(=O)NC2=CC(F)=CC=C2Cl)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000631286	0	47	0.0	-57.94	386.66	11.87	-46.07
O=C([O-])C1(CC(=O)NC2=CC(F)=CC=C2Cl)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000631286	1	47	0.0	-55.78	389.46	11.87	-43.91
CCCCCC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC=C1	REAL300000631332	0	58	0.0	-64.50	430.28	12.52	-51.98
CC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1C(N)=O	REAL300000631393	0	47	0.0	-65.69	350.57	5.43	-60.26
CC1=CC=C(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(N)=O	REAL300000631413	0	54	0.0	-61.56	419.11	8.64	-52.92
CC1=CC=C(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(N)=O	REAL300000631413	1	54	0.0	-66.21	418.33	8.38	-57.83
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000631421	0	59	0.0	-84.85	434.61	13.16	-71.69
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000631421	1	59	0.0	-74.66	428.65	13.19	-61.47
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000631422	0	62	0.0	-82.82	417.28	11.43	-71.39
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCCC3)=C2C1	REAL300000631422	1	62	0.0	-79.02	421.60	12.51	-66.51
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000631423	0	56	0.0	-76.61	400.46	11.77	-64.84
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCC3)=C2C1	REAL300000631423	1	56	0.0	-83.59	404.24	11.83	-71.76
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000631424	0	55	0.0	-75.45	392.20	10.51	-64.94
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2C1	REAL300000631424	1	55	0.0	-75.88	391.54	10.45	-65.43
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000631425	0	56	0.0	-76.10	421.73	12.60	-63.50
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000631425	1	56	0.0	-75.78	421.15	12.62	-63.16
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000631426	0	59	0.0	-77.01	413.28	12.15	-64.86
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCCCC3)=C2C1	REAL300000631426	1	59	0.0	-81.26	413.48	12.28	-68.98
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000631427	0	54	0.0	-88.02	399.13	11.14	-76.88
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000631427	1	54	0.0	-46.40	390.31	11.12	-35.28
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CCC(=O)[O-])=C2C1	REAL300000631428	0	46	0.0	-69.16	347.65	8.86	-60.30
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CCC(=O)[O-])=C2C1	REAL300000631428	1	46	0.0	-68.48	347.97	8.84	-59.64
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000631429	0	62	0.0	-69.83	425.30	12.06	-57.77
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCCC3)=C2C1	REAL300000631429	1	62	0.0	-64.16	426.69	12.04	-52.12
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000631430	0	59	0.0	-71.90	416.29	11.64	-60.26
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCCC3)=C2C1	REAL300000631430	1	59	0.0	-63.85	416.11	11.59	-52.26
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000631431	0	47	0.0	-78.26	370.34	9.46	-68.80
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CSCC(=O)[O-])=C2C1	REAL300000631431	1	47	0.0	-78.33	370.54	9.42	-68.91
CCC(CC)(CC(=O)NC1=CC=CC2=C1C[N@@H+](C(C)C(C)C)C2)C(=O)[O-]	REAL300000631432	0	58	0.0	-83.55	410.06	11.46	-72.09
CCC(CC)(CC(=O)NC1=CC=CC2=C1C[N@H+](C(C)C(C)C)C2)C(=O)[O-]	REAL300000631432	1	58	0.0	-77.16	410.64	11.44	-65.72
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000631433	0	52	0.0	-68.60	378.31	9.95	-58.65
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC(C)(C)C(=O)[O-])=C2C1	REAL300000631433	1	52	0.0	-68.14	378.93	9.94	-58.20
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000631434	0	54	0.0	-57.52	391.71	11.03	-46.49
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])=C2C1	REAL300000631434	1	54	0.0	-46.19	391.29	11.02	-35.17
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000631435	0	54	0.0	-88.02	399.13	11.14	-76.88
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3CC=CCC3C(=O)[O-])=C2C1	REAL300000631435	1	54	0.0	-46.40	390.31	11.12	-35.28
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000631436	0	51	0.0	-80.12	384.85	9.83	-70.29
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])O3)=C2C1	REAL300000631436	1	51	0.0	-87.39	384.62	9.80	-77.59
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000631437	0	58	0.0	-53.63	414.47	11.90	-41.73
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3C4C=CC(CC4)C3C(=O)[O-])=C2C1	REAL300000631437	1	58	0.0	-44.59	404.99	12.70	-31.89
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000631438	0	56	0.0	-65.60	404.10	11.12	-54.48
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CCC3)=C2C1	REAL300000631438	1	56	0.0	-64.66	404.52	11.17	-53.49
CC(C)C(C)[N@@H+]1CC2=C(C1)C(NC(=O)C(C)OC(C)C(=O)[O-])=CC=C2	REAL300000631439	0	53	0.0	-83.59	402.13	10.22	-73.37
CC(C)C(C)[N@H+]1CC2=C(C1)C(NC(=O)C(C)OC(C)C(=O)[O-])=CC=C2	REAL300000631439	1	53	0.0	-86.12	401.90	10.22	-75.90
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000631440	0	54	0.0	-85.38	396.49	8.99	-76.39
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCOC3)=C2C1	REAL300000631440	1	54	0.0	-76.37	390.96	9.26	-67.11
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000631441	0	53	0.0	-76.76	388.16	11.30	-65.46
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CCC3)=C2C1	REAL300000631441	1	53	0.0	-84.32	387.98	11.27	-73.05
CC(C)C(C)[N@@H+]1CC2=C(C1)C(NC(=O)C(C)SC(C)C(=O)[O-])=CC=C2	REAL300000631442	0	53	0.0	-80.43	407.42	10.60	-69.83
CC(C)C(C)[N@H+]1CC2=C(C1)C(NC(=O)C(C)SC(C)C(=O)[O-])=CC=C2	REAL300000631442	1	53	0.0	-81.50	410.33	10.71	-70.79
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000631443	0	54	0.0	-90.11	395.83	12.33	-77.78
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCC3)=C2C1	REAL300000631443	1	54	0.0	-91.11	396.87	12.35	-78.76
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000631444	0	50	0.0	-68.51	392.87	11.71	-56.80
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3=CC(F)=C(F)C=C3C(=O)[O-])=C2C1	REAL300000631444	1	50	0.0	-64.95	394.22	11.70	-53.25
CC(C)C(C)[N@@H+]1CC2=C(C1)C(NC(=O)CC(C)CC(=O)[O-])=CC=C2	REAL300000631445	0	52	0.0	-77.65	382.46	10.14	-67.51
CC(C)C(C)[N@H+]1CC2=C(C1)C(NC(=O)CC(C)CC(=O)[O-])=CC=C2	REAL300000631445	1	52	0.0	-78.56	381.18	10.10	-68.46
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000631446	0	56	0.0	-85.68	398.64	11.08	-74.60
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000631446	1	56	0.0	-76.54	398.69	11.01	-65.53
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000631447	0	50	0.0	-77.01	374.48	10.03	-66.98
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3CC(C(=O)[O-])C3)=C2C1	REAL300000631447	1	50	0.0	-80.88	374.84	10.03	-70.85
CC1=CC=C(C)C(C(=O)NC2=CC=CC3=C2C[N@H+](C(C)C(C)C)C3)=C1C(=O)[O-]	REAL300000631448	0	56	0.0	-64.26	417.96	11.99	-52.27
CC1=CC=C(C)C(C(=O)NC2=CC=CC3=C2C[N@@H+](C(C)C(C)C)C3)=C1C(=O)[O-]	REAL300000631448	1	56	0.0	-69.29	425.89	12.11	-57.18
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000631449	0	53	0.0	-67.28	388.42	10.74	-56.54
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3C(C(=O)[O-])C3(C)C)=C2C1	REAL300000631449	1	53	0.0	-61.73	392.89	10.73	-51.00
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000631450	0	53	0.0	-61.30	386.68	10.78	-50.52
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3CCCC3C(=O)[O-])=C2C1	REAL300000631450	1	53	0.0	-68.58	385.25	10.95	-57.63
CC(C)CC(C)(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@@H+](C(C)C(C)C)C2	REAL300000631451	0	61	0.0	-75.02	427.24	12.04	-62.98
CC(C)CC(C)(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@H+](C(C)C(C)C)C2	REAL300000631451	1	61	0.0	-75.82	425.15	12.05	-63.77
CCC(C)(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@@H+](C(C)C(C)C)C2	REAL300000631452	0	55	0.0	-71.52	393.62	10.26	-61.26
CCC(C)(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@H+](C(C)C(C)C)C2	REAL300000631452	1	55	0.0	-71.36	393.42	10.32	-61.04
CC(C)C(C)N1CC2=CC=CC(NC(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)=C2C1	REAL300000631453	1	61	0.0	-63.89	432.74	9.84	-54.05
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000631454	0	53	0.0	-81.35	402.47	10.54	-70.81
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)SCC(=O)[O-])=C2C1	REAL300000631454	1	53	0.0	-81.43	403.14	10.53	-70.90
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000631455	0	55	0.0	-50.30	395.79	11.77	-38.53
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])=C2C1	REAL300000631455	1	55	0.0	-62.45	394.23	11.78	-50.67
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000631456	0	57	0.0	-60.05	425.64	12.93	-47.12
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C3=CC=CC=C3)=C2C1	REAL300000631456	1	57	0.0	-76.39	424.58	13.46	-62.93
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000631457	0	56	0.0	-85.46	406.82	11.22	-74.24
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)=C2C1	REAL300000631457	1	56	0.0	-84.24	407.60	11.20	-73.04
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000631458	0	57	0.0	-71.48	432.12	12.85	-58.63
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3(C4=CC=CC=C4)CC3C(=O)[O-])=C2C1	REAL300000631458	1	57	0.0	-51.34	428.10	13.09	-38.25
CC(C)CC(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@@H+](C(C)C(C)C)C2	REAL300000631459	0	58	0.0	-73.51	416.44	11.65	-61.86
CC(C)CC(CC(=O)[O-])C(=O)NC1=CC=CC2=C1C[N@H+](C(C)C(C)C)C2	REAL300000631459	1	58	0.0	-67.18	418.47	11.30	-55.88
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000631460	0	58	0.0	-74.18	412.32	11.83	-62.35
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C(=O)[O-])=C2C1	REAL300000631460	1	58	0.0	-59.92	412.46	11.87	-48.05
CC1=CC=C(C(CC(=O)NC2=CC=CC3=C2C[N@H+](C(C)C(C)C)C3)C(=O)[O-])C=C1	REAL300000631461	0	59	0.0	-73.87	441.78	13.69	-60.18
CC1=CC=C(C(CC(=O)NC2=CC=CC3=C2C[N@@H+](C(C)C(C)C)C3)C(=O)[O-])C=C1	REAL300000631461	1	59	0.0	-73.08	442.25	13.72	-59.36
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2C1	REAL300000631462	0	47	0.0	-86.35	354.64	9.76	-76.59
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2C1	REAL300000631462	1	47	0.0	-85.87	355.26	10.40	-75.47
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000631463	0	53	0.0	-85.73	392.68	9.95	-75.78
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C(C)(C)OCC(=O)[O-])=C2C1	REAL300000631463	1	53	0.0	-85.46	393.71	9.95	-75.51
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@H+](C(C)C(C)C)C3)=C(C)S1	REAL300000631464	0	53	0.0	-63.59	413.95	11.15	-52.44
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@@H+](C(C)C(C)C)C3)=C(C)S1	REAL300000631464	1	53	0.0	-65.43	412.13	11.07	-54.36
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000631465	0	58	0.0	-77.08	433.64	11.98	-65.10
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CCCCCCC(=O)[O-])=C2C1	REAL300000631465	1	58	0.0	-76.96	433.68	11.97	-64.99
CCC1CC(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@@H+](C(C)C(C)C)C3)C1	REAL300000631466	0	59	0.0	-82.35	429.59	11.86	-70.49
CCC1CC(C(=O)[O-])C(C(=O)NC2=CC=CC3=C2C[N@H+](C(C)C(C)C)C3)C1	REAL300000631466	1	59	0.0	-75.17	429.96	11.85	-63.32
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000631467	0	55	0.0	-80.00	412.14	11.20	-68.80
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CCCCCC(=O)[O-])=C2C1	REAL300000631467	1	55	0.0	-79.99	412.18	11.19	-68.80
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000631468	0	53	0.0	-70.01	395.60	10.73	-59.28
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2C1	REAL300000631468	1	53	0.0	-65.85	393.40	10.78	-55.07
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000631469	0	50	0.0	-81.89	372.13	10.87	-71.02
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC3(C(=O)[O-])CC3)=C2C1	REAL300000631469	1	50	0.0	-82.33	371.81	10.87	-71.46
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000631470	0	55	0.0	-77.10	401.93	9.36	-67.74
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2C1	REAL300000631470	1	55	0.0	-75.89	401.46	9.39	-66.50
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000631471	0	57	0.0	-90.95	411.18	12.76	-78.19
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCC3)=C2C1	REAL300000631471	1	57	0.0	-91.64	412.28	12.78	-78.86
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000631472	0	51	0.0	-71.74	391.20	10.42	-61.32
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])S3)=C2C1	REAL300000631472	1	51	0.0	-78.35	391.96	10.44	-67.91
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000631473	0	51	0.0	-69.92	383.93	10.50	-59.42
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCC3)=C2C1	REAL300000631473	1	51	0.0	-58.03	384.25	10.53	-47.50
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000631474	0	54	0.0	-88.26	395.81	11.87	-76.39
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C34CC3(C(=O)[O-])CCC4)=C2C1	REAL300000631474	1	54	0.0	-87.86	395.05	11.89	-75.97
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000631475	0	60	0.0	-53.42	419.49	11.93	-41.49
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3C4CCC(CC4)C3C(=O)[O-])=C2C1	REAL300000631475	1	60	0.0	-70.51	414.46	12.48	-58.03
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000631476	0	59	0.0	-79.18	412.38	12.21	-66.97
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])=C2C1	REAL300000631476	1	59	0.0	-78.78	411.67	12.20	-66.58
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000631477	0	62	0.0	-81.67	439.27	12.98	-68.69
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC(C(=O)[O-])C3CCCCC3)=C2C1	REAL300000631477	1	62	0.0	-79.34	444.74	12.84	-66.50
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000631478	0	52	0.0	-74.39	390.64	10.42	-63.97
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CCCCC(=O)[O-])=C2C1	REAL300000631478	1	52	0.0	-74.14	390.07	10.44	-63.70
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000631479	0	60	0.0	-92.07	419.06	13.31	-78.76
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])CCCCCC3)=C2C1	REAL300000631479	1	60	0.0	-90.97	419.31	13.39	-77.58
CC(C)C(C)[N@@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000631480	0	59	0.0	-78.45	446.47	13.51	-64.94
CC(C)C(C)[N@H+]1CC2=CC=CC(NC(=O)CC(CC3=CC=CC=C3)C(=O)[O-])=C2C1	REAL300000631480	1	59	0.0	-85.90	445.79	13.45	-72.45
CSCC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000631511	0	47	0.0	-65.14	365.93	9.81	-55.33
CSCC1=CC=C(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000631531	0	54	0.0	-59.38	431.46	13.06	-46.32
CSCC1=CC=C(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000631531	1	54	0.0	-55.17	432.54	13.05	-42.12
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC(F)=C(S(C)(=O)=O)C(F)=C2)CC1	REAL300000631571	0	46	0.0	-68.19	369.00	5.81	-62.38
COC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(C)=C1	REAL300000631620	0	47	0.0	-64.75	346.71	8.10	-56.65
COC1=CC=C(NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)C(C)=C1	REAL300000631632	0	55	0.0	-71.29	420.13	10.62	-60.67
COC1=CC=C(NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)C(C)=C1	REAL300000631632	1	55	0.0	-78.66	417.43	11.37	-67.29
COC1=CC=C(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C(C)=C1	REAL300000631635	0	54	0.0	-59.32	416.74	11.37	-47.95
COC1=CC=C(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C(C)=C1	REAL300000631635	1	54	0.0	-56.14	413.42	11.29	-44.85
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC(SC(F)F)=C2)CC1	REAL300000631682	0	44	0.0	-64.42	349.61	9.19	-55.23
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(S(C)(=O)=O)C(Cl)=C2)CC1	REAL300000631746	0	46	0.0	-71.60	368.99	5.85	-65.75
CC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1F	REAL300000631822	0	43	0.0	-62.69	326.53	8.63	-54.06
CC1=CC(NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=CC=C1F	REAL300000631830	0	51	0.0	-64.92	399.35	11.54	-53.38
CC1=CC(NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=CC=C1F	REAL300000631830	1	51	0.0	-76.17	401.13	12.22	-63.95
CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1F	REAL300000631832	0	50	0.0	-56.97	395.42	11.89	-45.08
CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1F	REAL300000631832	1	50	0.0	-60.37	394.98	11.60	-48.77
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C3NC(=O)C=CC3=C2)CC1	REAL300000631877	0	46	0.0	-67.22	351.38	6.98	-60.24
COC1=CC=CC2=C1OCC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C2	REAL300000631962	0	52	0.0	-72.24	386.39	8.08	-64.16
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C2C(=C1)CC(=O)N2C	REAL300000632028	0	54	0.0	-68.70	406.79	9.43	-59.27
CCNC(=O)C1=CC(Cl)=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000632091	0	50	0.0	-64.96	388.78	7.99	-56.97
CC1=CC(OC2=CC=CC=C2)=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000632152	0	54	0.0	-63.92	406.47	11.63	-52.29
COC(=O)CCC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC=C1	REAL300000632276	0	55	0.0	-70.46	421.25	10.99	-59.47
O=C([O-])C1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC(Cl)=C2)CCCC1	REAL300000632330	0	56	0.0	-70.80	419.12	11.82	-58.98
O=C([O-])C1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC(Cl)=C2)CCCC1	REAL300000632330	1	56	0.0	-74.19	423.49	12.55	-61.64
CC(C)(CC(=O)[O-])CC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1	REAL300000632331	0	55	0.0	-74.84	407.47	10.43	-64.41
CC(C)(CC(=O)[O-])CC(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1	REAL300000632331	1	55	0.0	-73.44	411.44	11.13	-62.31
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1	REAL300000632332	1	54	0.0	-51.97	406.09	11.03	-40.94
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1	REAL300000632332	1	54	0.0	-74.76	410.12	11.78	-62.98
O=C([O-])CCC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1	REAL300000632333	0	46	0.0	-67.75	358.62	8.86	-58.89
O=C([O-])CCC(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1	REAL300000632333	1	46	0.0	-70.15	363.61	8.84	-61.31
O=C([O-])CSCC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1	REAL300000632334	1	47	0.0	-76.18	386.04	9.37	-66.81
O=C([O-])CSCC(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1	REAL300000632334	1	47	0.0	-75.93	390.54	10.10	-65.83
CCC(CC)(CC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300000632335	0	58	0.0	-73.78	420.83	11.62	-62.16
CCC(CC)(CC(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300000632335	1	58	0.0	-75.21	426.61	11.50	-63.71
CC(C)(CC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300000632336	0	52	0.0	-71.20	398.92	10.61	-60.59
CC(C)(CC(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300000632336	1	52	0.0	-67.29	398.37	10.62	-56.67
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1	REAL300000632337	1	54	0.0	-47.03	402.10	11.04	-35.99
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1	REAL300000632337	1	54	0.0	-74.67	410.14	11.78	-62.89
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1	REAL300000632338	1	54	0.0	-51.97	406.09	11.03	-40.94
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1	REAL300000632338	1	54	0.0	-74.76	410.12	11.78	-62.98
O=C([O-])C1CCC(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC(Cl)=C2)O1	REAL300000632339	1	51	0.0	-85.75	404.01	10.54	-75.21
O=C([O-])C1CCC(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC(Cl)=C2)O1	REAL300000632339	1	51	0.0	-83.12	399.50	9.90	-73.22
O=C([O-])CC1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC(Cl)=C2)CCC1	REAL300000632340	0	56	0.0	-67.45	420.79	11.12	-56.33
O=C([O-])CC1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC(Cl)=C2)CCC1	REAL300000632340	1	56	0.0	-61.84	424.15	11.77	-50.07
CC(OC(C)C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300000632341	1	53	0.0	-82.61	420.56	10.98	-71.63
CC(OC(C)C(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300000632341	1	53	0.0	-80.32	418.11	10.87	-69.45
O=C([O-])C1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC(Cl)=C2)CCOC1	REAL300000632342	0	54	0.0	-75.64	405.88	9.36	-66.28
O=C([O-])C1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC(Cl)=C2)CCOC1	REAL300000632342	1	54	0.0	-80.73	410.63	9.05	-71.68
O=C([O-])C1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC(Cl)=C2)CCC1	REAL300000632343	0	53	0.0	-76.00	409.55	11.27	-64.73
O=C([O-])C1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC(Cl)=C2)CCC1	REAL300000632343	1	53	0.0	-78.79	403.16	11.35	-67.44
CC(SC(C)C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300000632344	1	53	0.0	-81.88	428.42	11.27	-70.61
CC(SC(C)C(=O)NCC1CCCC[N@H+]1CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300000632344	1	53	0.0	-79.96	429.29	11.30	-68.66
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CC(NC(=O)C1CCC(C(=O)[O-])O1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644808	1	52	0.0	-84.93	403.26	8.33	-76.60
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CC(NC(=O)C1C2C=CC(CC2)C1C(=O)[O-])C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644809	1	59	0.0	-58.13	425.57	10.22	-47.91
CC(NC(=O)CC1(CC(=O)[O-])CCC1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300000644810	1	57	0.0	-72.93	413.09	9.00	-63.93
CC(NC(=O)CC1(CC(=O)[O-])CCC1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644810	1	57	0.0	-66.91	413.07	8.98	-57.93
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CC(NC(=O)CC1(C(=O)[O-])CCOC1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644812	1	55	0.0	-81.22	402.20	7.66	-73.56
CC(NC(=O)CC1(C(=O)[O-])CCC1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300000644813	1	54	0.0	-76.10	395.85	9.24	-66.86
CC(NC(=O)CC1(C(=O)[O-])CCC1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644813	1	54	0.0	-81.58	396.12	9.23	-72.35
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CC(NC(=O)C1=C(C(=O)[O-])CCCC1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300000644815	1	55	0.0	-72.13	402.94	9.59	-62.54
CC(NC(=O)C1=C(C(=O)[O-])CCCC1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644815	1	55	0.0	-87.46	414.70	10.89	-76.57
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CC(NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644817	1	57	0.0	-82.11	416.34	10.11	-72.00
CC(NC(=O)C1CC(C(=O)[O-])C1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300000644818	1	51	0.0	-81.17	393.67	8.43	-72.74
CC(NC(=O)C1CC(C(=O)[O-])C1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644818	1	51	0.0	-73.74	384.19	8.32	-65.42
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CC(NC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300000644826	1	57	0.0	-83.81	426.34	9.64	-74.17
CC(NC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644826	1	57	0.0	-83.79	428.38	10.10	-73.69
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CC(C)CC(CC(=O)[O-])C(=O)NC(C)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300000644827	1	59	0.0	-72.65	425.07	9.56	-63.09
CC(NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-])C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300000644828	1	59	0.0	-62.19	422.20	10.32	-51.87
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CC1CC(CCNC(=O)CC2(C(=O)[O-])CCC2)C[N@@H+]1CC1=CC=CC=C1	REAL300000662780	0	56	0.0	-80.31	415.99	11.47	-68.84
CC1CC(CCNC(=O)CC2(C(=O)[O-])CCC2)C[N@H+]1CC1=CC=CC=C1	REAL300000662780	1	56	0.0	-79.27	422.22	11.77	-67.50
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CC1CC(CCNC(=O)C2=C(C(=O)[O-])CCCC2)C[N@@H+]1CC1=CC=CC=C1	REAL300000662782	0	57	0.0	-86.72	429.55	12.93	-73.79
CC1CC(CCNC(=O)C2=C(C(=O)[O-])CCCC2)C[N@H+]1CC1=CC=CC=C1	REAL300000662782	1	57	0.0	-68.46	432.52	12.23	-56.23
CC(CC(=O)[O-])CC(=O)NCCC1CC(C)[N@H+](CC2=CC=CC=C2)C1	REAL300000662783	0	55	0.0	-77.21	416.76	10.48	-66.73
CC(CC(=O)[O-])CC(=O)NCCC1CC(C)[N@@H+](CC2=CC=CC=C2)C1	REAL300000662783	1	55	0.0	-76.24	415.87	10.50	-65.74
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CC1CC(CCNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300000662784	1	59	0.0	-78.70	425.03	11.11	-67.59
CC1CC(CCNC(=O)C2CC(C(=O)[O-])C2)C[N@@H+]1CC1=CC=CC=C1	REAL300000662785	0	53	0.0	-75.63	403.63	10.16	-65.47
CC1CC(CCNC(=O)C2CC(C(=O)[O-])C2)C[N@H+]1CC1=CC=CC=C1	REAL300000662785	1	53	0.0	-77.40	403.22	10.13	-67.27
CC1=CC=C(C)C(C(=O)NCCC2CC(C)[N@@H+](CC3=CC=CC=C3)C2)=C1C(=O)[O-]	REAL300000662786	0	59	0.0	-76.92	460.21	12.47	-64.45
CC1=CC=C(C)C(C(=O)NCCC2CC(C)[N@H+](CC3=CC=CC=C3)C2)=C1C(=O)[O-]	REAL300000662786	1	59	0.0	-78.26	461.11	12.44	-65.82
CC1CC(CCNC(=O)C2C(C(=O)[O-])C2(C)C)C[N@@H+]1CC1=CC=CC=C1	REAL300000662787	0	56	0.0	-66.78	421.88	10.85	-55.93
CC1CC(CCNC(=O)C2C(C(=O)[O-])C2(C)C)C[N@H+]1CC1=CC=CC=C1	REAL300000662787	1	56	0.0	-65.53	425.57	11.03	-54.50
CC1CC(CCNC(=O)C2CCCC2C(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300000662788	0	56	0.0	-71.41	416.10	11.05	-60.36
CC1CC(CCNC(=O)C2CCCC2C(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300000662788	1	56	0.0	-79.02	418.55	10.67	-68.35
CC(C)CC(C)(CC(=O)[O-])C(=O)NCCC1CC(C)[N@H+](CC2=CC=CC=C2)C1	REAL300000662789	0	64	0.0	-73.00	459.81	12.54	-60.46
CC(C)CC(C)(CC(=O)[O-])C(=O)NCCC1CC(C)[N@@H+](CC2=CC=CC=C2)C1	REAL300000662789	1	64	0.0	-51.72	450.11	12.39	-39.33
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CCC(C)(CC(=O)[O-])C(=O)NCCC1CC(C)[N@@H+](CC2=CC=CC=C2)C1	REAL300000662790	1	58	0.0	-71.46	426.79	10.70	-60.76
CC1CC(CCNC(=O)C(C)(C)SCC(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300000662791	0	56	0.0	-79.63	431.52	10.64	-68.99
CC1CC(CCNC(=O)C(C)(C)SCC(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300000662791	1	56	0.0	-79.83	437.82	10.95	-68.88
CC1CC(CCNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300000662792	0	58	0.0	-60.64	423.27	11.70	-48.94
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CC1CC(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)C[N@@H+]1CC1=CC=CC=C1	REAL300000665384	0	56	0.0	-83.79	415.10	10.62	-73.17
CC1CC(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)C[N@H+]1CC1=CC=CC=C1	REAL300000665384	1	56	0.0	-82.76	421.19	10.95	-71.81
CC1CC(CNC(=O)C2(C3=CC=CC=C3)CC2C(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300000665385	0	57	0.0	-77.28	448.11	12.51	-64.77
CC1CC(CNC(=O)C2(C3=CC=CC=C3)CC2C(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300000665385	1	57	0.0	-76.00	438.10	12.06	-63.94
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CC1CC(CNC(=O)C(C)(C)OCC(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300000665390	0	53	0.0	-83.12	409.02	9.89	-73.23
CC1CC(CNC(=O)C(C)(C)OCC(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300000665390	1	53	0.0	-83.81	399.48	9.39	-74.42
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CC1CC(CNC(=O)CCCCCCC(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300000665392	0	58	0.0	-76.42	441.58	11.37	-65.05
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CC1CC(CNC(=O)CCCCCC(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300000665394	1	55	0.0	-78.51	418.62	10.53	-67.98
CC1CC(CNC(=O)CC2(CC(=O)[O-])CC2)C[N@@H+]1CC1=CC=CC=C1	REAL300000665395	0	53	0.0	-67.32	403.60	10.24	-57.08
CC1CC(CNC(=O)CC2(CC(=O)[O-])CC2)C[N@H+]1CC1=CC=CC=C1	REAL300000665395	1	53	0.0	-69.94	400.44	10.14	-59.80
CC1CC(CNC(=O)CC2(C(=O)[O-])CC2)C[N@@H+]1CC1=CC=CC=C1	REAL300000665396	0	50	0.0	-79.48	386.29	10.69	-68.79
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CC(NC(=O)CC1(CC(=O)[O-])CCCC1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669047	0	59	0.0	-62.31	430.29	11.57	-50.74
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CC(NC(=O)CSCC(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669048	0	47	0.0	-79.46	383.31	9.28	-70.18
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CC(NC(=O)C1CCC(C(=O)[O-])O1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669053	1	51	0.0	-79.42	398.20	10.00	-69.42
CC(NC(=O)C1C2C=CC(CC2)C1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669054	0	58	0.0	-61.46	427.08	11.63	-49.83
CC(NC(=O)C1C2C=CC(CC2)C1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669054	1	58	0.0	-58.17	417.19	12.13	-46.04
CC(NC(=O)CC1(CC(=O)[O-])CCC1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669055	0	56	0.0	-63.49	417.83	11.14	-52.35
CC(NC(=O)CC1(CC(=O)[O-])CCC1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669055	1	56	0.0	-69.51	412.81	10.84	-58.67
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CC(NC(=O)CC1(C(=O)[O-])CCC1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669058	0	53	0.0	-78.08	401.21	10.38	-67.70
CC(NC(=O)CC1(C(=O)[O-])CCC1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669058	1	53	0.0	-78.08	401.27	11.27	-66.81
CC(SC(C)C(=O)NC(C)C1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300000669059	0	53	0.0	-70.81	420.33	10.41	-60.40
CC(SC(C)C(=O)NC(C)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300000669059	1	53	0.0	-82.13	421.28	10.48	-71.65
CC(NC(=O)C1=C(C(=O)[O-])CCCC1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669060	0	54	0.0	-85.94	408.44	12.33	-73.61
CC(NC(=O)C1=C(C(=O)[O-])CCCC1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669060	1	54	0.0	-89.01	404.04	12.20	-76.81
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CC(NC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669061	1	50	0.0	-72.24	401.10	11.55	-60.69
CC(CC(=O)[O-])CC(=O)NC(C)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669062	0	52	0.0	-77.10	395.48	10.11	-66.99
CC(CC(=O)[O-])CC(=O)NC(C)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669062	1	52	0.0	-79.53	394.80	9.95	-69.58
CC(NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669063	0	56	0.0	-83.68	410.82	10.91	-72.77
CC(NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669063	1	56	0.0	-82.87	411.82	10.97	-71.90
CC(NC(=O)C1CC(C(=O)[O-])C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669064	0	50	0.0	-77.02	385.81	9.77	-67.25
CC(NC(=O)C1CC(C(=O)[O-])C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669064	1	50	0.0	-79.69	386.96	9.88	-69.81
CC1=CC=C(C)C(C(=O)NC(C)C2CC[N@H+](CC3=CC=CC=C3)C2)=C1C(=O)[O-]	REAL300000669065	0	56	0.0	-73.66	429.09	11.72	-61.94
CC1=CC=C(C)C(C(=O)NC(C)C2CC[N@@H+](CC3=CC=CC=C3)C2)=C1C(=O)[O-]	REAL300000669065	1	56	0.0	-79.67	433.95	11.74	-67.93
CC(NC(=O)C1C(C(=O)[O-])C1(C)C)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669066	0	53	0.0	-80.04	400.27	11.03	-69.01
CC(NC(=O)C1C(C(=O)[O-])C1(C)C)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669066	1	53	0.0	-69.72	401.92	10.42	-59.30
CC(NC(=O)C1CCCC1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669067	0	53	0.0	-71.45	398.94	10.76	-60.69
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CC(C)CC(C)(CC(=O)[O-])C(=O)NC(C)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669068	1	61	0.0	-74.78	435.89	11.80	-62.98
CCC(C)(CC(=O)[O-])C(=O)NC(C)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669069	0	55	0.0	-74.37	404.49	10.03	-64.34
CCC(C)(CC(=O)[O-])C(=O)NC(C)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669069	1	55	0.0	-75.25	400.53	9.98	-65.27
CC(NC(=O)C(C)(C)SCC(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669071	0	53	0.0	-81.29	416.54	10.57	-70.72
CC(NC(=O)C(C)(C)SCC(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669071	1	53	0.0	-82.54	411.42	10.25	-72.29
CC(NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669072	0	55	0.0	-55.89	399.95	11.31	-44.58
CC(NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669072	1	55	0.0	-60.91	403.99	11.42	-49.49
CC(NC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669073	0	57	0.0	-68.64	445.21	12.62	-56.02
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CC(NC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669074	0	56	0.0	-86.03	420.76	11.12	-74.91
CC(NC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669074	1	56	0.0	-85.80	421.65	11.13	-74.67
CC(NC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669075	0	57	0.0	-71.11	447.67	13.06	-58.05
CC(NC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669075	1	57	0.0	-78.32	448.31	12.80	-65.52
CC(C)CC(CC(=O)[O-])C(=O)NC(C)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669076	0	58	0.0	-64.38	428.48	11.16	-53.22
CC(C)CC(CC(=O)[O-])C(=O)NC(C)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669076	1	58	0.0	-72.23	430.57	11.72	-60.51
CC(NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669077	0	58	0.0	-63.41	425.21	11.91	-51.50
CC(NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669077	1	58	0.0	-76.48	423.56	11.43	-65.05
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CC(NC(=O)[C@H]1C[C@H]1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300000669079	0	47	0.0	-72.12	370.78	9.48	-62.64
CC(NC(=O)[C@H]1C[C@H]1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000669079	1	47	0.0	-82.88	363.97	9.21	-73.67
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CC(NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1CCCCO1	REAL300000669212	1	57	0.0	-56.78	423.51	10.27	-46.51
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C[N@H+]1CCC(CNC(=O)C2CC=CCC2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300000670520	1	51	0.0	-97.97	394.12	9.69	-88.28
C[N@@H+]1CCC(CNC(=O)CCC(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300000670521	0	43	0.0	-82.46	343.80	7.39	-75.07
C[N@H+]1CCC(CNC(=O)CCC(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300000670521	1	43	0.0	-73.61	362.99	8.71	-64.90
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C[N@H+]1CCC(CNC(=O)C2CC=CCC2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300000670526	1	51	0.0	-97.97	394.12	9.69	-88.28
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C[N@@H+]1CCC(CNC(=O)CC2(C(=O)[O-])CCOC2)C1C1=CC=C(Cl)C(F)=C1	REAL300000670530	0	51	0.0	-82.32	407.78	9.19	-73.13
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C[N@H+]1CCC(CNC(=O)CC2(C(=O)[O-])CCC2)C1C1=CC=C(Cl)C(F)=C1	REAL300000670531	1	50	0.0	-90.10	399.43	10.07	-80.03
C[N@@H+]1CCC(CNC(=O)C2=C(C(=O)[O-])CCCC2)C1C1=CC=C(Cl)C(F)=C1	REAL300000670532	0	51	0.0	-99.23	391.62	11.06	-88.17
C[N@H+]1CCC(CNC(=O)C2=C(C(=O)[O-])CCCC2)C1C1=CC=C(Cl)C(F)=C1	REAL300000670532	1	51	0.0	-86.82	410.77	12.37	-74.45
CC(CC(=O)[O-])CC(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300000670533	0	49	0.0	-80.39	397.09	9.94	-70.45
CC(CC(=O)[O-])CC(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300000670533	1	49	0.0	-91.16	377.90	8.62	-82.54
C[N@@H+]1CCC(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300000670534	0	53	0.0	-88.31	412.96	10.92	-77.39
C[N@H+]1CCC(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300000670534	1	53	0.0	-82.05	413.34	10.88	-71.17
C[N@@H+]1CCC(CNC(=O)C2CC(C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300000670535	0	47	0.0	-86.03	369.68	8.54	-77.49
C[N@H+]1CCC(CNC(=O)C2CC(C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300000670535	1	47	0.0	-78.43	389.39	9.87	-68.56
C[N@@H+]1CCC(CNC(=O)C2C(C(=O)[O-])C2(C)C)C1C1=CC=C(Cl)C(F)=C1	REAL300000670536	0	50	0.0	-70.23	398.04	9.86	-60.37
C[N@H+]1CCC(CNC(=O)C2C(C(=O)[O-])C2(C)C)C1C1=CC=C(Cl)C(F)=C1	REAL300000670536	1	50	0.0	-74.57	400.23	10.14	-64.43
C[N@@H+]1CCC(CNC(=O)C2CCCC2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300000670537	0	50	0.0	-73.01	381.16	9.14	-63.87
C[N@H+]1CCC(CNC(=O)C2CCCC2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300000670537	1	50	0.0	-77.04	382.66	9.04	-68.00
CCC(C)(CC(=O)[O-])C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300000670538	0	52	0.0	-76.32	408.03	10.15	-66.17
CCC(C)(CC(=O)[O-])C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300000670538	1	52	0.0	-77.50	408.92	10.10	-67.40
C[N@@H+]1CCC(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300000670539	0	53	0.0	-95.65	404.14	9.79	-85.86
C[N@H+]1CCC(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300000670539	1	53	0.0	-87.94	423.56	11.00	-76.94
CC(C)CC(CC(=O)[O-])C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300000670540	0	55	0.0	-70.14	435.19	11.30	-58.84
CC(C)CC(CC(=O)[O-])C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300000670540	1	55	0.0	-73.30	412.48	10.28	-63.02
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C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2CC=CCC2C(=O)[O-])C1	REAL300000673610	1	45	0.0	-55.67	334.75	9.39	-46.28
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C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC2(CC(=O)[O-])CCCC2)C1	REAL300000673612	1	50	0.0	-80.80	361.29	9.32	-71.48
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C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C(C)(CC(=O)[O-])C2CCCCC2)C1	REAL300000673615	1	56	0.0	-70.82	391.04	10.96	-59.86
C[N@H+]1CC2=CC=CC=C2C(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])C1	REAL300000673616	1	45	0.0	-53.35	335.89	8.72	-44.63
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])C1	REAL300000673616	1	45	0.0	-66.10	334.95	8.63	-57.47
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C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2CC=CCC2C(=O)[O-])C1	REAL300000673617	1	45	0.0	-55.67	334.75	9.39	-46.28
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2CCC(C(=O)[O-])O2)C1	REAL300000673618	1	42	0.0	-91.95	328.83	7.51	-84.44
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2CCC(C(=O)[O-])O2)C1	REAL300000673618	1	42	0.0	-88.62	328.88	7.53	-81.09
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2C3C=CC(CC3)C2C(=O)[O-])C1	REAL300000673619	1	49	0.0	-61.83	360.25	9.55	-52.28
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2C3C=CC(CC3)C2C(=O)[O-])C1	REAL300000673619	1	49	0.0	-53.02	358.80	9.87	-43.15
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC(C)(C(=O)[O-])C2=CC=C(Cl)C=C2)C1	REAL300000673620	1	50	0.0	-78.73	395.42	11.32	-67.41
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC(C)(C(=O)[O-])C2=CC=C(Cl)C=C2)C1	REAL300000673620	1	50	0.0	-74.44	389.77	11.39	-63.05
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC2(CC(=O)[O-])CCC2)C1	REAL300000673621	1	47	0.0	-68.91	349.02	8.79	-60.12
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC2(CC(=O)[O-])CCC2)C1	REAL300000673621	1	47	0.0	-80.11	348.96	8.80	-71.31
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CC(OC(C)C(=O)NC1C[N@@H+](C)CC2=CC=CC=C21)C(=O)[O-]	REAL300000673622	1	44	0.0	-90.12	342.69	8.04	-82.08
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CC(C)CC(C)(CC(=O)[O-])C(=O)NC1C[N@@H+](C)CC2=CC=CC=C21	REAL300000673637	1	52	0.0	-71.83	369.68	9.94	-61.89
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C[N@H+]1CC2=CC=CC=C2C(NC(=O)C(C)(CC(=O)[O-])C2=CC=C(F)C=C2)C1	REAL300000673639	1	50	0.0	-77.65	380.17	10.90	-66.75
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C[NH+](C)CCC1=CC=CC=C1NC(=O)C1CCC(C(=O)[O-])O1	REAL300000682351	0	44	0.0	-90.47	346.61	8.79	-81.68
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000682352	0	51	0.0	-62.90	374.41	10.86	-52.04
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000682353	0	52	0.0	-81.39	410.92	12.56	-68.83
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1(CC(=O)[O-])CCC1	REAL300000682354	0	49	0.0	-75.08	366.99	10.04	-65.04
CC(OC(C)C(=O)NC1=CC=CC=C1CC[NH+](C)C)C(=O)[O-]	REAL300000682355	0	46	0.0	-93.44	363.37	9.22	-84.22
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1(C(=O)[O-])CCOC1	REAL300000682356	0	47	0.0	-83.28	354.70	8.26	-75.02
COC1=CC=C(N(CC(=O)[O-])CC(=O)NC2=CC=CC=C2CC[NH+](C)C)C=C1	REAL300000682357	0	55	0.0	-78.45	430.81	10.80	-67.65
C[NH+](C)CCC1=CC=CC=C1NC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000682358	0	51	0.0	-74.74	418.02	12.02	-62.72
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1(C(=O)[O-])CCC1	REAL300000682359	0	46	0.0	-85.27	350.90	9.49	-75.78
CC(SC(C)C(=O)NC1=CC=CC=C1CC[NH+](C)C)C(=O)[O-]	REAL300000682360	0	46	0.0	-87.34	369.60	9.55	-77.79
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000682361	0	47	0.0	-63.44	360.57	10.71	-52.73
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000682362	0	56	0.0	-84.32	412.72	13.16	-71.16
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000682363	0	43	0.0	-91.05	356.71	10.88	-80.17
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000682364	0	49	0.0	-84.90	360.99	10.03	-74.87
CC1=CC=C(C)C(C(=O)NC2=CC=CC=C2CC[NH+](C)C)=C1C(=O)[O-]	REAL300000682365	0	49	0.0	-66.70	381.09	11.01	-55.69
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1C(C(=O)[O-])C1(C)C	REAL300000682366	0	46	0.0	-73.11	352.25	9.60	-63.51
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1CCCC1C(=O)[O-]	REAL300000682367	0	46	0.0	-81.41	351.51	9.51	-71.90
C[NH+](C)CCC1=CC=CC=C1NC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000682368	0	49	0.0	-79.69	384.25	10.96	-68.73
C[NH+](C)CCC1=CC=CC=C1NC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000682369	0	49	0.0	-63.79	395.51	11.51	-52.28
CC(C)CC(C)(CC(=O)[O-])C(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300000682370	0	54	0.0	-76.75	387.14	11.08	-65.67
CCC(CC(=O)[O-])(C(=O)NC1=CC=CC=C1CC[NH+](C)C)C1=CC=C(C)C=C1	REAL300000682371	0	58	0.0	-80.15	426.87	13.05	-67.10
C[NH+](C)CCC1=CC=CC=C1NC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000682372	0	52	0.0	-78.87	398.89	11.97	-66.90
CCC(C)(CC(=O)[O-])C(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300000682373	0	48	0.0	-74.84	355.23	9.24	-65.60
C[NH+](C)CCC1=CC=CC=C1NC(=O)C(C)(C)SCC(=O)[O-]	REAL300000682375	0	46	0.0	-87.62	366.00	9.55	-78.07
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000682376	0	48	0.0	-67.46	357.59	10.57	-56.89
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000682377	0	53	0.0	-80.83	405.16	12.82	-68.01
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000682378	0	50	0.0	-100.10	393.21	12.76	-87.34
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1	REAL300000682379	0	49	0.0	-91.36	370.16	10.22	-81.14
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000682380	0	50	0.0	-83.25	392.44	11.96	-71.29
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000682381	0	46	0.0	-86.05	370.08	10.49	-75.56
CC(C)CC(CC(=O)[O-])C(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300000682382	0	51	0.0	-61.73	382.17	10.43	-51.30
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000682383	0	51	0.0	-71.41	375.76	10.72	-60.69
CC1=CC=C(C(CC(=O)NC2=CC=CC=C2CC[NH+](C)C)C(=O)[O-])C=C1	REAL300000682384	0	52	0.0	-83.44	404.94	12.72	-70.72
C[NH+](C)CCC1=CC=CC=C1NC(=O)C(C)(C)OCC(=O)[O-]	REAL300000682385	0	46	0.0	-92.43	356.20	8.96	-83.47
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC=C2CC[NH+](C)C)=C(C)S1	REAL300000682386	0	46	0.0	-68.31	376.66	10.16	-58.15
C[NH+](C)CCC1=CC=CC=C1NC(=O)CCCCCCC(=O)[O-]	REAL300000682387	0	51	0.0	-81.51	396.81	11.01	-70.50
CCC1CC(C(=O)[O-])C(C(=O)NC2=CC=CC=C2CC[NH+](C)C)C1	REAL300000682388	0	52	0.0	-67.99	389.52	11.36	-56.63
C[NH+](C)CCC1=CC=CC=C1NC(=O)CCCCCC(=O)[O-]	REAL300000682389	0	48	0.0	-85.62	375.31	10.22	-75.40
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300000682390	0	46	0.0	-70.46	356.24	9.81	-60.65
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300000682391	0	48	0.0	-71.59	365.10	8.12	-63.47
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=C(C(=O)[O-])CCCCC1	REAL300000682392	0	50	0.0	-64.12	376.51	10.84	-53.28
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1CCC(C(=O)[O-])S1	REAL300000682393	0	44	0.0	-77.33	354.20	9.42	-67.91
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=C(C(=O)[O-])CCC1	REAL300000682394	0	44	0.0	-64.34	347.81	9.47	-54.87
C[NH+](C)CCC1=CC=CC=C1NC(=O)C12CC1(C(=O)[O-])CCC2	REAL300000682395	0	47	0.0	-82.06	361.69	10.02	-72.04
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1C2CCC(CC2)C1C(=O)[O-]	REAL300000682396	0	53	0.0	-47.54	383.36	10.87	-36.67
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-]	REAL300000682397	0	52	0.0	-88.03	374.58	11.28	-76.75
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC(C(=O)[O-])C1CCCCC1	REAL300000682398	0	55	0.0	-91.68	407.85	11.88	-79.80
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=C(C(=O)[O-])CCCCCC1	REAL300000682399	0	53	0.0	-102.00	382.46	12.38	-89.62
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC(CC1=CC=CC=C1)C(=O)[O-]	REAL300000682400	0	52	0.0	-80.73	402.26	12.52	-68.21
C[NH+](C)CCC1=CC=CC=C1NC(=O)C(CC(=O)[O-])CC1=CC=C(Cl)C=C1	REAL300000682401	0	52	0.0	-75.62	415.31	12.86	-62.76
COC1=CC=C(C(CC(=O)[O-])C(=O)NC2=CC=CC=C2CC[NH+](C)C)C=C1	REAL300000682402	0	53	0.0	-65.56	411.68	10.52	-55.04
C[NH+](C)CCC1=CC=CC=C1NC(=O)C(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000682403	0	49	0.0	-62.24	399.85	11.76	-50.48
CSCC1=CC=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000682441	0	50	0.0	-65.56	392.09	10.04	-55.52
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC(Cl)=CC(C(F)(F)F)=C2)CC1	REAL300000682505	0	43	0.0	-62.40	355.78	9.52	-52.88
CC(C)C(CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)CC1=CC=CC=C1	REAL300000682572	0	58	0.0	-63.16	407.49	12.00	-51.16
CC(C)C(CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C(C)C	REAL300000682621	0	54	0.0	-63.26	367.53	9.54	-53.72
CC(C)C(CNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)C(C)C	REAL300000682629	0	62	0.0	-66.71	440.71	12.03	-54.68
CC(C)C(CNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)C(C)C	REAL300000682629	1	62	0.0	-66.92	439.61	12.14	-54.78
CC(C)C(CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C(C)C	REAL300000682631	0	61	0.0	-55.88	437.84	12.92	-42.96
CC(C)C(CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C(C)C	REAL300000682631	1	61	0.0	-56.60	435.74	12.78	-43.82
COC(=O)N1CCC(C(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)CC1	REAL300000682674	0	57	0.0	-65.99	408.28	7.76	-58.23
CSC1=NN=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)S1	REAL300000682742	0	42	0.0	-67.00	349.95	5.48	-61.52
COC1=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)OC2=CC=CC=C21	REAL300000682809	0	50	0.0	-64.77	387.36	8.01	-56.76
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C(N(C)C)C=C1	REAL300000682877	0	54	0.0	-62.26	394.64	9.42	-52.84
CSC1=CC=CC(C)=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000682937	0	47	0.0	-62.34	351.83	9.65	-52.69
CSC1=CC=CC(C)=C1NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000682957	0	54	0.0	-56.46	432.32	13.52	-42.94
CSC1=CC=CC(C)=C1NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000682957	1	54	0.0	-56.12	431.94	13.51	-42.61
C=C(C)C(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C(F)C(F)=C1	REAL300000683001	0	50	0.0	-63.82	383.84	10.18	-53.64
CN1N=C(CCNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C2=CC=CC=C21	REAL300000683071	0	52	0.0	-72.87	397.10	8.87	-64.00
CC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C(C)C(C)=C1O	REAL300000683133	0	50	0.0	-63.20	363.82	7.25	-55.95
CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=C(C)C(C)=C1O	REAL300000683153	0	57	0.0	-60.56	433.96	10.59	-49.97
CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=C(C)C(C)=C1O	REAL300000683153	1	57	0.0	-58.76	430.10	10.48	-48.28
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=NOC(COC(C)(C)C)=C2)CC1	REAL300000683196	0	55	0.0	-60.71	412.71	7.46	-53.25
CC(C)C1=CC=CC=C1CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000683257	0	52	0.0	-64.63	381.62	10.02	-54.61
CC(C)C1=CC=CC=C1CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000683277	0	59	0.0	-55.50	450.57	13.18	-42.32
CC(C)C1=CC=CC=C1CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000683277	1	59	0.0	-55.49	450.11	13.20	-42.29
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(Br)O2)CC1	REAL300000683323	0	40	0.0	-66.09	328.09	7.06	-59.03
CCOC1CC(CCNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C1	REAL300000683375	0	53	0.0	-66.67	390.64	7.99	-58.68
CCOC1CC(CCNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300000683391	0	60	0.0	-58.43	459.67	11.17	-47.26
CCOC1CC(CCNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300000683391	1	60	0.0	-57.74	459.32	11.13	-46.61
CC1=CC(C)=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1Br	REAL300000683433	0	46	0.0	-61.81	356.94	9.96	-51.85
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(C(C)(C)O)C=C2)CC1	REAL300000683498	0	53	0.0	-64.15	394.68	6.90	-57.25
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCC2=CN3CCSC3=N2)CC1	REAL300000683566	0	48	0.0	-70.17	373.07	8.22	-61.95
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000683638	0	57	0.0	-82.59	423.93	8.72	-73.87
CC(CCN1CC[NH+](C)CC1)NC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000683638	1	57	0.0	-81.81	424.34	8.82	-72.99
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000683639	0	60	0.0	-84.13	408.92	8.32	-75.81
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000683639	1	60	0.0	-86.53	409.31	8.43	-78.10
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(C(=O)[O-])CCCC1	REAL300000683640	0	54	0.0	-81.47	393.58	7.40	-74.07
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(C(=O)[O-])CCCC1	REAL300000683640	1	54	0.0	-78.44	393.97	7.50	-70.94
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300000683641	0	53	0.0	-75.36	381.02	5.95	-69.41
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CC(CC[NH+]1CCN(C)CC1)NC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000683642	0	54	0.0	-75.83	408.87	8.67	-67.16
CC(CCN1CC[NH+](C)CC1)NC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000683642	1	54	0.0	-78.63	412.15	8.27	-70.36
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000683643	0	57	0.0	-73.19	403.83	7.76	-65.43
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000683643	1	57	0.0	-78.84	404.22	7.87	-70.97
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CC=CCC1C(=O)[O-]	REAL300000683644	0	52	0.0	-76.91	387.94	6.72	-70.19
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CC=CCC1C(=O)[O-]	REAL300000683644	1	52	0.0	-88.53	387.17	6.68	-81.85
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000683645	0	60	0.0	-60.13	416.16	7.60	-52.53
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000683645	1	60	0.0	-64.86	416.71	7.71	-57.15
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000683646	0	57	0.0	-69.68	407.08	7.19	-62.49
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000683646	1	57	0.0	-65.89	408.25	7.31	-58.58
CC(CC[NH+]1CCN(C)CC1)NC(=O)CSCC(=O)[O-]	REAL300000683647	0	45	0.0	-77.61	360.03	4.91	-72.70
CC(CCN1CC[NH+](C)CC1)NC(=O)CSCC(=O)[O-]	REAL300000683647	1	45	0.0	-77.20	360.92	5.06	-72.14
CCC(CC)(CC(=O)NC(C)CC[NH+]1CCN(C)CC1)C(=O)[O-]	REAL300000683648	0	56	0.0	-82.03	400.16	7.00	-75.03
CCC(CC)(CC(=O)NC(C)CCN1CC[NH+](C)CC1)C(=O)[O-]	REAL300000683648	1	56	0.0	-76.40	396.35	7.20	-69.20
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000683649	0	58	0.0	-78.32	431.35	9.64	-68.68
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000683649	1	58	0.0	-82.74	432.10	9.53	-73.21
CC(CC[NH+]1CCN(C)CC1)NC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000683650	0	63	0.0	-65.55	433.97	8.25	-57.30
CC(CCN1CC[NH+](C)CC1)NC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000683650	1	63	0.0	-63.85	434.38	8.35	-55.50
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000683651	0	52	0.0	-42.37	381.08	6.57	-35.80
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000683651	1	52	0.0	-63.39	381.52	6.68	-56.71
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CC=CCC1C(=O)[O-]	REAL300000683652	0	52	0.0	-76.91	387.94	6.72	-70.19
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CC=CCC1C(=O)[O-]	REAL300000683652	1	52	0.0	-88.53	387.17	6.68	-81.85
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CCC(C(=O)[O-])O1	REAL300000683653	0	49	0.0	-86.16	374.02	5.39	-80.77
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CCC(C(=O)[O-])O1	REAL300000683653	1	49	0.0	-84.53	373.28	5.41	-79.12
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000683654	0	56	0.0	-53.70	389.78	8.21	-45.49
CC(CCN1CC[NH+](C)CC1)NC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000683654	1	56	0.0	-51.64	386.75	8.29	-43.35
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000683655	0	57	0.0	-71.52	438.85	9.07	-62.45
CC(CCN1CC[NH+](C)CC1)NC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000683655	1	57	0.0	-73.54	435.32	9.45	-64.09
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(CC(=O)[O-])CCC1	REAL300000683656	0	54	0.0	-61.30	394.13	6.66	-54.64
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(CC(=O)[O-])CCC1	REAL300000683656	1	54	0.0	-65.60	394.57	6.74	-58.86
CC(CC[NH+]1CCN(C)CC1)NC(=O)C(C)OC(C)C(=O)[O-]	REAL300000683657	0	51	0.0	-80.86	387.92	5.68	-75.18
CC(CCN1CC[NH+](C)CC1)NC(=O)C(C)OC(C)C(=O)[O-]	REAL300000683657	1	51	0.0	-82.58	391.38	6.01	-76.57
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(C(=O)[O-])CCOC1	REAL300000683658	0	52	0.0	-72.64	381.56	4.89	-67.75
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(C(=O)[O-])CCOC1	REAL300000683658	1	52	0.0	-81.89	381.95	5.00	-76.89
COC1=CC=C(N(CC(=O)[O-])CC(=O)NC(C)CC[NH+]2CCN(C)CC2)C=C1	REAL300000683659	0	60	0.0	-78.09	458.80	7.37	-70.72
COC1=CC=C(N(CC(=O)[O-])CC(=O)NC(C)CCN2CC[NH+](C)CC2)C=C1	REAL300000683659	1	60	0.0	-73.52	459.19	7.47	-66.05
CC(CC[NH+]1CCN(C)CC1)NC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000683660	0	56	0.0	-74.05	446.01	8.59	-65.46
CC(CCN1CC[NH+](C)CC1)NC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000683660	1	56	0.0	-69.89	446.40	8.70	-61.19
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(C(=O)[O-])CCC1	REAL300000683661	0	51	0.0	-83.87	379.26	6.10	-77.77
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(C(=O)[O-])CCC1	REAL300000683661	1	51	0.0	-81.44	379.66	6.21	-75.23
CC(CC[NH+]1CCN(C)CC1)NC(=O)C(C)SC(C)C(=O)[O-]	REAL300000683662	0	51	0.0	-78.64	399.17	6.13	-72.51
CC(CCN1CC[NH+](C)CC1)NC(=O)C(C)SC(C)C(=O)[O-]	REAL300000683662	1	51	0.0	-79.61	397.38	6.24	-73.37
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000683663	0	52	0.0	-52.17	385.64	7.30	-44.87
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000683663	1	52	0.0	-91.88	385.85	8.13	-83.75
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000683664	0	61	0.0	-84.10	441.50	9.43	-74.67
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000683664	1	61	0.0	-86.41	441.90	9.54	-76.87
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000683665	0	48	0.0	-79.58	383.55	7.47	-72.11
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000683665	1	48	0.0	-82.20	383.94	7.57	-74.63
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000683666	0	54	0.0	-84.80	388.00	6.55	-78.25
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000683666	1	54	0.0	-80.56	388.39	6.67	-73.89
CC1=CC=C(C)C(C(=O)NC(C)CC[NH+]2CCN(C)CC2)=C1C(=O)[O-]	REAL300000683667	0	54	0.0	-56.52	408.31	7.74	-48.78
CC1=CC=C(C)C(C(=O)NC(C)CCN2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300000683667	1	54	0.0	-78.43	407.73	7.83	-70.60
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1C(C(=O)[O-])C1(C)C	REAL300000683668	0	51	0.0	-74.84	379.06	6.10	-68.74
CC(CCN1CC[NH+](C)CC1)NC(=O)C1C(C(=O)[O-])C1(C)C	REAL300000683668	1	51	0.0	-65.24	382.33	6.36	-58.88
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CCCC1C(=O)[O-]	REAL300000683669	0	51	0.0	-79.30	377.30	6.18	-73.12
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CCCC1C(=O)[O-]	REAL300000683669	1	51	0.0	-69.71	373.54	6.41	-63.30
CC(CC[NH+]1CCN(C)CC1)NC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000683670	0	54	0.0	-74.75	411.10	7.55	-67.20
CC(CCN1CC[NH+](C)CC1)NC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000683670	1	54	0.0	-75.97	411.48	7.66	-68.31
CC(CC[NH+]1CCN(C)CC1)NC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000683671	0	54	0.0	-65.26	423.73	8.13	-57.13
CC(CCN1CC[NH+](C)CC1)NC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000683671	1	54	0.0	-75.39	429.04	8.22	-67.17
CC(C)CC(C)(CC(=O)[O-])C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300000683672	0	59	0.0	-64.45	414.36	7.71	-56.74
CC(C)CC(C)(CC(=O)[O-])C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300000683672	1	59	0.0	-71.05	416.16	7.81	-63.24
CCC(CC(=O)[O-])(C(=O)NC(C)CC[NH+]1CCN(C)CC1)C1=CC=C(C)C=C1	REAL300000683673	0	63	0.0	-59.26	453.84	9.64	-49.62
CCC(CC(=O)[O-])(C(=O)NC(C)CCN1CC[NH+](C)CC1)C1=CC=C(C)C=C1	REAL300000683673	1	63	0.0	-77.05	454.62	9.79	-67.26
CC(CC[NH+]1CCN(C)CC1)NC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000683674	0	57	0.0	-58.64	425.74	8.56	-50.08
CC(CCN1CC[NH+](C)CC1)NC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000683674	1	57	0.0	-75.31	426.15	8.67	-66.64
CCC(C)(CC(=O)[O-])C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300000683675	0	53	0.0	-72.39	382.20	5.76	-66.63
CCC(C)(CC(=O)[O-])C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300000683675	1	53	0.0	-70.79	383.09	5.92	-64.87
CC(CC[NH+]1CCN(C)CC1)NC(=O)C(C)(C)SCC(=O)[O-]	REAL300000683677	0	51	0.0	-81.44	392.32	6.03	-75.41
CC(CCN1CC[NH+](C)CC1)NC(=O)C(C)(C)SCC(=O)[O-]	REAL300000683677	1	51	0.0	-80.25	393.22	6.19	-74.06
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000683678	0	53	0.0	-59.90	384.32	7.08	-52.82
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000683678	1	53	0.0	-67.45	383.38	7.06	-60.39
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000683679	0	58	0.0	-70.90	433.46	8.80	-62.10
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000683679	1	58	0.0	-82.40	433.85	8.91	-73.49
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000683680	0	55	0.0	-73.50	421.06	9.20	-64.30
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000683680	1	55	0.0	-80.42	423.89	8.49	-71.93
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1	REAL300000683681	0	54	0.0	-85.12	397.17	6.76	-78.36
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1	REAL300000683681	1	54	0.0	-82.89	397.57	6.87	-76.02
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000683682	0	55	0.0	-73.79	422.99	8.26	-65.53
CC(CCN1CC[NH+](C)CC1)NC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000683682	1	55	0.0	-85.83	420.57	8.44	-77.39
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000683683	0	51	0.0	-64.52	401.68	6.36	-58.16
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000683683	1	51	0.0	-75.88	397.34	7.21	-68.67
CC(C)CC(CC(=O)[O-])C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300000683684	0	56	0.0	-57.27	405.93	7.29	-49.98
CC(C)CC(CC(=O)[O-])C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300000683684	1	56	0.0	-62.26	409.93	7.04	-55.22
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000683685	0	56	0.0	-78.47	401.09	7.49	-70.98
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000683685	1	56	0.0	-68.13	400.20	7.56	-60.57
CC1=CC=C(C(CC(=O)NC(C)CC[NH+]2CCN(C)CC2)C(=O)[O-])C=C1	REAL300000683686	0	57	0.0	-72.33	433.16	8.84	-63.49
CC1=CC=C(C(CC(=O)NC(C)CCN2CC[NH+](C)CC2)C(=O)[O-])C=C1	REAL300000683686	1	57	0.0	-75.64	430.67	9.45	-66.19
CC(CC[NH+]1CCN(C)CC1)NC(=O)C(C)(C)OCC(=O)[O-]	REAL300000683687	0	51	0.0	-84.97	382.53	5.54	-79.43
CC(CCN1CC[NH+](C)CC1)NC(=O)C(C)(C)OCC(=O)[O-]	REAL300000683687	1	51	0.0	-84.83	383.42	5.69	-79.14
CC1=C(C(=O)[O-])C(C(=O)NC(C)CC[NH+]2CCN(C)CC2)=C(C)S1	REAL300000683688	0	51	0.0	-58.53	402.34	6.62	-51.91
CC1=C(C(=O)[O-])C(C(=O)NC(C)CCN2CC[NH+](C)CC2)=C(C)S1	REAL300000683688	1	51	0.0	-70.55	403.90	6.76	-63.79
CC(CC[NH+]1CCN(C)CC1)NC(=O)CCCCCCC(=O)[O-]	REAL300000683689	0	56	0.0	-76.59	423.16	7.46	-69.13
CC(CCN1CC[NH+](C)CC1)NC(=O)CCCCCCC(=O)[O-]	REAL300000683689	1	56	0.0	-75.62	424.06	7.62	-68.00
CCC1CC(C(=O)[O-])C(C(=O)NC(C)CC[NH+]2CCN(C)CC2)C1	REAL300000683690	0	57	0.0	-64.32	414.99	7.30	-57.02
CCC1CC(C(=O)[O-])C(C(=O)NC(C)CCN2CC[NH+](C)CC2)C1	REAL300000683690	1	57	0.0	-77.73	419.54	7.37	-70.36
CC(CC[NH+]1CCN(C)CC1)NC(=O)CCCCCC(=O)[O-]	REAL300000683691	0	53	0.0	-79.36	401.67	6.68	-72.68
CC(CCN1CC[NH+](C)CC1)NC(=O)CCCCCC(=O)[O-]	REAL300000683691	1	53	0.0	-78.88	402.56	6.83	-72.05
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300000683692	0	51	0.0	-72.15	383.92	6.31	-65.84
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300000683692	1	51	0.0	-73.56	384.31	6.42	-67.14
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300000683693	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-]	REAL300000683693	1	53	0.0	-81.21	393.08	5.04	-76.17
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C(C(=O)[O-])CCCCC1	REAL300000683694	0	55	0.0	-50.19	401.24	7.28	-42.91
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C(C(=O)[O-])CCCCC1	REAL300000683694	1	55	0.0	-73.23	400.98	7.38	-65.85
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CCC(C(=O)[O-])S1	REAL300000683695	0	49	0.0	-70.59	381.65	5.97	-64.62
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CCC(C(=O)[O-])S1	REAL300000683695	1	49	0.0	-72.49	382.04	6.08	-66.41
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C(C(=O)[O-])CCC1	REAL300000683696	0	49	0.0	-87.89	373.12	6.23	-81.66
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C(C(=O)[O-])CCC1	REAL300000683696	1	49	0.0	-89.58	373.51	6.33	-83.25
CC(CC[NH+]1CCN(C)CC1)NC(=O)C12CC1(C(=O)[O-])CCC2	REAL300000683697	0	52	0.0	-85.06	385.36	7.54	-77.52
CC(CCN1CC[NH+](C)CC1)NC(=O)C12CC1(C(=O)[O-])CCC2	REAL300000683697	1	52	0.0	-89.28	385.17	7.63	-81.65
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1C2CCC(CC2)C1C(=O)[O-]	REAL300000683698	0	58	0.0	-56.54	401.07	7.85	-48.69
CC(CCN1CC[NH+](C)CC1)NC(=O)C1C2CCC(CC2)C1C(=O)[O-]	REAL300000683698	1	58	0.0	-65.23	401.47	7.96	-57.27
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-]	REAL300000683699	0	57	0.0	-74.48	401.93	7.83	-66.65
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-]	REAL300000683699	1	57	0.0	-82.59	402.35	7.94	-74.65
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC(C(=O)[O-])C1CCCCC1	REAL300000683700	0	60	0.0	-79.74	429.33	8.58	-71.16
CC(CCN1CC[NH+](C)CC1)NC(=O)CC(C(=O)[O-])C1CCCCC1	REAL300000683700	1	60	0.0	-80.51	430.29	8.03	-72.48
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C(C(=O)[O-])CCCCCC1	REAL300000683701	0	58	0.0	-86.03	409.11	9.00	-77.03
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C(C(=O)[O-])CCCCCC1	REAL300000683701	1	58	0.0	-91.13	409.13	9.11	-82.02
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CC1(CNC(=O)CC2(C(=O)[O-])CCC2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000692714	1	53	0.0	-77.22	399.15	11.24	-65.98
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CC1(CNC(=O)C2CC(C(=O)[O-])C2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000692720	1	50	0.0	-76.08	386.27	9.85	-66.23
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CC1=CC=CC(CCNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=N1	REAL300000695599	0	48	0.0	-65.44	362.90	7.79	-57.65
CC1=CC=CC(CCNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=N1	REAL300000695611	0	56	0.0	-75.79	436.12	10.19	-65.60
CC1=CC=CC(CCNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=N1	REAL300000695611	1	56	0.0	-70.84	435.95	10.41	-60.43
CC1=CC=CC(CCNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=N1	REAL300000695614	0	55	0.0	-64.17	431.86	10.99	-53.18
CC1=CC=CC(CCNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=N1	REAL300000695614	1	55	0.0	-63.89	431.42	11.00	-52.89
CC[NH+](CC)[C@H](C)CNC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000695622	0	51	0.0	-70.01	359.67	10.30	-59.71
CC[NH+](CC)[C@H](C)CNC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000695623	0	54	0.0	-74.48	358.74	8.59	-65.89
CC[NH+](CC)[C@H](C)CNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000695624	0	48	0.0	-64.24	354.69	9.59	-54.65
CC[NH+](CC)[C@H](C)CNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000695625	0	54	0.0	-55.98	362.70	8.42	-47.56
CC[NH+](CC)[C@H](C)CNC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000695626	0	52	0.0	-71.72	379.50	10.40	-61.32
CC[NH+](CC)[C@H](C)CNC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000695627	0	57	0.0	-58.43	383.33	9.46	-48.97
CC[NH+](CC)[C@H](C)CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000695628	0	50	0.0	-46.56	349.23	8.34	-38.22
CC[NH+](CC)[C@H](C)CNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000695629	0	51	0.0	-64.33	379.23	10.27	-54.06
CC[NH+](CC)[C@H](C)CNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C(Cl)=C1	REAL300000695630	0	51	0.0	-63.81	400.17	10.61	-53.20
CC[NH+](CC)[C@H](C)CNC(=O)CN(CC(=O)[O-])C1=CC=C(OC)C=C1	REAL300000695631	0	54	0.0	-68.37	403.10	8.27	-60.10
CC[NH+](CC)[C@H](C)CNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000695632	0	50	0.0	-66.93	388.10	10.04	-56.89
CC[NH+](CC)[C@H](C)CNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000695633	0	55	0.0	-70.42	383.47	10.79	-59.63
CC[NH+](CC)[C@H](C)CNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000695634	0	42	0.0	-60.36	330.14	8.21	-52.15
CC[NH+](CC)[C@H](C)CNC(=O)C1=C(C)C=CC(C)=C1C(=O)[O-]	REAL300000695635	0	48	0.0	-53.01	349.90	9.15	-43.86
CC[NH+](CC)[C@H](C)CNC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000695636	0	48	0.0	-65.21	351.42	9.01	-56.20
CC[NH+](CC)[C@H](C)CNC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000695637	0	48	0.0	-43.92	363.46	9.79	-34.13
CC[NH+](CC)[C@H](C)CNC(=O)C(C)(CC(=O)[O-])CC(C)C	REAL300000695638	0	53	0.0	-35.01	338.08	8.11	-26.90
CC[NH+](CC)[C@H](C)CNC(=O)C(CC)(CC(=O)[O-])C1=CC=C(C)C=C1	REAL300000695639	0	57	0.0	-65.85	396.20	11.01	-54.84
CC[NH+](CC)[C@H](C)CNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000695640	0	51	0.0	-65.04	370.07	9.48	-55.56
CC[NH+](CC)[C@H](C)CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000695642	0	52	0.0	-66.87	374.40	10.81	-56.06
CC[NH+](CC)[C@H](C)CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000695643	0	49	0.0	-81.54	366.07	10.13	-71.41
CC[NH+](CC)[C@H](C)CNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000695644	0	49	0.0	-75.39	368.27	9.36	-66.03
CC[NH+](CC)[C@H](C)CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000695645	0	45	0.0	-59.96	344.04	7.20	-52.76
CC[NH+](CC)[C@H](C)CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000695646	0	50	0.0	-63.88	346.65	8.17	-55.71
CC[NH+](CC)[C@H](C)CNC(=O)CC(C(=O)[O-])C1=CC=C(C)C=C1	REAL300000695647	0	51	0.0	-67.93	376.87	9.76	-58.17
CC[NH+](CC)[C@H](C)CNC(=O)C1=C(C)SC(C)=C1C(=O)[O-]	REAL300000695648	0	45	0.0	-65.24	347.82	7.58	-57.66
CC[NH+](CC)[C@H](C)CNC(=O)C1C2CCC(CC2)C1C(=O)[O-]	REAL300000695650	0	52	0.0	-46.30	354.28	8.38	-37.92
CC[NH+](CC)[C@H](C)CNC(=O)CC(C(=O)[O-])C1CCCCC1	REAL300000695652	0	54	0.0	-74.04	376.51	9.86	-64.18
CC[NH+](CC)[C@H](C)CNC(=O)C(CC(=O)[O-])C1=CC=C(Cl)C=C1Cl	REAL300000695653	0	48	0.0	-56.70	380.68	10.07	-46.63
CC[NH+](CC)[C@H](C)CNC(=O)C1=C(C(=O)[O-])CCCCCC1	REAL300000695654	0	52	0.0	-80.23	353.06	9.96	-70.27
CC[NH+](CC)[C@H](C)CNC(=O)CC(CC1=CC=CC=C1)C(=O)[O-]	REAL300000695655	0	51	0.0	-67.17	368.08	10.71	-56.46
CC[NH+](CC)[C@H](C)CNC(=O)C(CC(=O)[O-])CC1=CC=C(Cl)C=C1	REAL300000695656	0	51	0.0	-61.93	388.42	10.50	-51.43
CC[NH+](CC)[C@H](C)CNC(=O)C(CC(=O)[O-])C1=CC=C(OC)C=C1	REAL300000695657	0	52	0.0	-60.50	385.88	7.90	-52.60
CC[NH+](CC)[C@H](C)CNC(=O)C(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000695658	0	48	0.0	-57.65	369.17	9.72	-47.93
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CC1CCC(C)(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)CC1	REAL300000695745	0	55	0.0	-63.04	378.86	9.59	-53.45
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C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@@H]2C[C@H]2C2=CC=C(OC(F)F)C=C2)CC1	REAL300000695901	0	51	0.0	-67.51	392.78	9.12	-58.39
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O=C([O-])C12CCC1(C(=O)NCC1CCSC1)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000695949	1	52	0.0	-76.18	404.49	10.46	-65.72
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COC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1C(F)(F)F	REAL300000695991	0	47	0.0	-64.13	366.74	8.32	-55.81
CC1=CC=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(=O)N1C	REAL300000696098	0	49	0.0	-83.57	367.21	7.45	-76.12
CC1=CC=C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C(=O)N1C	REAL300000696118	0	56	0.0	-62.69	436.03	10.59	-52.10
CC1=CC=C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C(=O)N1C	REAL300000696118	1	56	0.0	-72.76	432.43	10.61	-62.15
C[C@@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1CCCC2=CC=CC=C21	REAL300000696165	0	56	0.0	-64.12	394.13	11.01	-53.11
COC(=O)C1=CC2=C(C=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)OCO2	REAL300000696231	0	49	0.0	-64.35	376.08	7.53	-56.82
CC1(CCNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)CC1	REAL300000696300	0	54	0.0	-75.53	408.83	10.72	-64.81
CC1(CCNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)CC1	REAL300000696300	1	54	0.0	-51.67	403.90	11.13	-40.54
CC1(CCNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300000696301	0	53	0.0	-56.58	404.14	11.02	-45.56
CC1(CCNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300000696301	1	53	0.0	-57.99	400.41	11.01	-46.98
COC1=CC=C([C@@H]2C[C@H]2NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000696343	0	51	0.0	-66.80	383.03	8.84	-57.96
CCC(C)(C)C1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000696412	0	55	0.0	-62.45	390.19	10.71	-51.74
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C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000697259	0	58	0.0	-78.52	376.85	10.37	-68.15
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000697259	1	58	0.0	-79.50	376.50	9.69	-69.81
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000697260	0	55	0.0	-58.36	367.70	10.02	-48.34
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000697260	1	55	0.0	-66.13	368.48	9.00	-57.13
CCC(CC)(CC(=O)NCC1[N@H+](C)CCCC1(C)C)C(=O)[O-]	REAL300000697261	0	54	0.0	-77.19	360.42	9.26	-67.93
CCC(CC)(CC(=O)NCC1[N@@H+](C)CCCC1(C)C)C(=O)[O-]	REAL300000697261	1	54	0.0	-72.87	356.86	9.97	-62.90
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000697262	0	56	0.0	-71.42	391.69	11.74	-59.68
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000697262	1	56	0.0	-70.19	395.29	10.91	-59.28
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000697263	0	61	0.0	-57.41	395.43	11.41	-46.00
C[N@H+]1CCCC(C)(C)C1CNC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000697263	1	61	0.0	-61.16	395.99	10.09	-51.07
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000697264	0	50	0.0	-36.50	336.41	8.77	-27.73
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000697264	1	50	0.0	-57.42	339.02	9.15	-48.27
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000697265	0	50	0.0	-73.15	348.21	9.54	-63.61
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000697265	1	50	0.0	-60.85	351.52	9.40	-51.45
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000697266	0	54	0.0	-47.85	361.66	10.45	-37.40
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000697266	1	54	0.0	-59.64	359.61	10.49	-49.15
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000697267	0	55	0.0	-75.79	401.35	11.35	-64.44
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000697267	1	55	0.0	-72.66	397.67	12.19	-60.47
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000697268	0	52	0.0	-58.99	355.88	8.43	-50.56
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000697268	1	52	0.0	-67.88	355.26	9.51	-58.37
CC(OC(C)C(=O)NCC1[N@H+](C)CCCC1(C)C)C(=O)[O-]	REAL300000697269	0	49	0.0	-80.78	353.37	7.67	-73.11
CC(OC(C)C(=O)NCC1[N@@H+](C)CCCC1(C)C)C(=O)[O-]	REAL300000697269	1	49	0.0	-83.84	353.14	7.74	-76.10
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000697270	0	50	0.0	-71.34	344.66	7.66	-63.68
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000697270	1	50	0.0	-71.06	345.83	7.73	-63.33
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2[N@H+](C)CCCC2(C)C)C=C1	REAL300000697271	0	58	0.0	-73.25	419.71	10.22	-63.03
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2[N@@H+](C)CCCC2(C)C)C=C1	REAL300000697271	1	58	0.0	-73.36	419.30	10.10	-63.26
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000697272	0	54	0.0	-69.49	406.92	11.45	-58.04
C[N@H+]1CCCC(C)(C)C1CNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000697272	1	54	0.0	-69.61	406.50	11.32	-58.29
CC(SC(C)C(=O)NCC1[N@H+](C)CCCC1(C)C)C(=O)[O-]	REAL300000697273	0	49	0.0	-78.73	358.60	7.91	-70.82
CC(SC(C)C(=O)NCC1[N@@H+](C)CCCC1(C)C)C(=O)[O-]	REAL300000697273	1	49	0.0	-82.80	361.33	8.04	-74.76
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000697274	0	50	0.0	-47.09	346.89	10.19	-36.90
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000697274	1	50	0.0	-82.49	346.28	10.87	-71.62
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000697275	0	59	0.0	-71.30	403.84	12.79	-58.51
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000697275	1	59	0.0	-76.45	403.50	12.75	-63.70
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000697276	0	46	0.0	-74.72	344.50	10.36	-64.36
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000697276	1	46	0.0	-78.12	344.99	9.29	-68.83
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000697277	0	52	0.0	-73.80	349.02	8.56	-65.24
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000697277	1	52	0.0	-78.74	348.95	9.41	-69.33
CC1=CC=C(C)C(C(=O)NCC2[N@H+](C)CCCC2(C)C)=C1C(=O)[O-]	REAL300000697278	0	52	0.0	-57.69	372.81	10.32	-47.37
CC1=CC=C(C)C(C(=O)NCC2[N@@H+](C)CCCC2(C)C)=C1C(=O)[O-]	REAL300000697278	1	52	0.0	-69.65	377.70	9.39	-60.26
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000697279	0	52	0.0	-57.57	369.82	10.33	-47.24
C[N@H+]1CCCC(C)(C)C1CNC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000697279	1	52	0.0	-68.18	372.54	9.38	-58.80
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000697280	0	52	0.0	-51.74	385.98	10.97	-40.77
C[N@H+]1CCCC(C)(C)C1CNC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000697280	1	52	0.0	-59.20	385.07	9.94	-49.26
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300000697281	0	57	0.0	-47.71	371.23	9.70	-38.01
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300000697281	1	57	0.0	-58.32	379.97	9.56	-48.76
CCC(CC(=O)[O-])(C(=O)NCC1[N@H+](C)CCCC1(C)C)C1=CC=C(C)C=C1	REAL300000697282	0	61	0.0	-56.72	413.12	12.49	-44.23
CCC(CC(=O)[O-])(C(=O)NCC1[N@@H+](C)CCCC1(C)C)C1=CC=C(C)C=C1	REAL300000697282	1	61	0.0	-68.11	415.23	11.41	-56.70
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000697283	0	55	0.0	-59.01	387.34	10.37	-48.64
C[N@H+]1CCCC(C)(C)C1CNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000697283	1	55	0.0	-68.22	387.17	10.40	-57.82
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000697285	0	49	0.0	-79.94	354.04	7.87	-72.07
C[N@H+]1CCCC(C)(C)C1CNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000697285	1	49	0.0	-77.00	351.71	8.87	-68.13
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000697286	0	51	0.0	-63.44	343.25	9.07	-54.37
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000697286	1	51	0.0	-52.47	346.06	8.89	-43.58
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000697287	0	56	0.0	-66.16	393.71	10.85	-55.31
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000697287	1	56	0.0	-75.58	392.89	12.26	-63.32
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000697288	0	53	0.0	-67.08	373.96	11.50	-55.58
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000697288	1	53	0.0	-50.63	376.45	11.43	-39.20
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1	REAL300000697289	0	52	0.0	-83.12	358.19	8.76	-74.36
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1	REAL300000697289	1	52	0.0	-84.35	359.37	8.58	-75.77
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000697290	0	53	0.0	-68.86	385.16	11.29	-57.57
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000697290	1	53	0.0	-68.19	384.48	10.12	-58.07
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000697291	0	49	0.0	-70.55	359.27	9.99	-60.56
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000697291	1	49	0.0	-67.90	357.87	9.99	-57.91
CC(C)CC(CC(=O)[O-])C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300000697292	0	54	0.0	-61.69	369.82	8.62	-53.07
CC(C)CC(CC(=O)[O-])C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300000697292	1	54	0.0	-59.32	371.24	8.76	-50.56
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000697293	0	54	0.0	-46.17	356.73	9.73	-36.44
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000697293	1	54	0.0	-73.87	363.07	10.52	-63.35
CC1=CC=C(C(CC(=O)NCC2[N@H+](C)CCCC2(C)C)C(=O)[O-])C=C1	REAL300000697294	0	55	0.0	-67.35	394.72	12.07	-55.28
CC1=CC=C(C(CC(=O)NCC2[N@@H+](C)CCCC2(C)C)C(=O)[O-])C=C1	REAL300000697294	1	55	0.0	-65.93	392.71	12.22	-53.71
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C(C)(C)OCC(=O)[O-]	REAL300000697295	0	49	0.0	-80.14	341.75	8.37	-71.77
C[N@H+]1CCCC(C)(C)C1CNC(=O)C(C)(C)OCC(=O)[O-]	REAL300000697295	1	49	0.0	-80.08	341.91	8.38	-71.70
CC1=C(C(=O)[O-])C(C(=O)NCC2[N@H+](C)CCCC2(C)C)=C(C)S1	REAL300000697296	0	49	0.0	-70.07	361.91	9.49	-60.58
CC1=C(C(=O)[O-])C(C(=O)NCC2[N@@H+](C)CCCC2(C)C)=C(C)S1	REAL300000697296	1	49	0.0	-67.38	365.16	8.44	-58.94
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CCCCCCC(=O)[O-]	REAL300000697297	0	54	0.0	-75.29	384.34	9.62	-65.67
C[N@H+]1CCCC(C)(C)C1CNC(=O)CCCCCCC(=O)[O-]	REAL300000697297	1	54	0.0	-73.11	384.57	10.38	-62.73
CCC1CC(C(=O)[O-])C(C(=O)NCC2[N@H+](C)CCCC2(C)C)C1	REAL300000697298	0	55	0.0	-61.97	378.08	9.80	-52.17
CCC1CC(C(=O)[O-])C(C(=O)NCC2[N@@H+](C)CCCC2(C)C)C1	REAL300000697298	1	55	0.0	-77.49	381.18	10.29	-67.20
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300000697299	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-]	REAL300000697299	1	51	0.0	-68.00	354.30	6.54	-61.46
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=C(C(=O)[O-])CCCCC1	REAL300000697300	0	53	0.0	-82.56	362.33	11.31	-71.25
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=C(C(=O)[O-])CCCCC1	REAL300000697300	1	53	0.0	-85.98	362.85	10.24	-75.74
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1CCC(C(=O)[O-])S1	REAL300000697301	0	47	0.0	-70.96	342.59	8.85	-62.11
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1CCC(C(=O)[O-])S1	REAL300000697301	1	47	0.0	-71.97	341.76	8.04	-63.93
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C12CC1(C(=O)[O-])CCC2	REAL300000697302	0	50	0.0	-83.63	347.58	10.28	-73.35
C[N@H+]1CCCC(C)(C)C1CNC(=O)C12CC1(C(=O)[O-])CCC2	REAL300000697302	1	50	0.0	-80.79	345.62	10.36	-70.43
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1C2CCC(CC2)C1C(=O)[O-]	REAL300000697303	0	56	0.0	-50.81	368.79	10.24	-40.57
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1C2CCC(CC2)C1C(=O)[O-]	REAL300000697303	1	56	0.0	-45.22	366.82	10.42	-34.80
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-]	REAL300000697304	0	55	0.0	-75.03	364.18	10.37	-64.66
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-]	REAL300000697304	1	55	0.0	-77.64	362.94	10.69	-66.95
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC(C(=O)[O-])C1CCCCC1	REAL300000697305	0	58	0.0	-72.06	395.60	11.26	-60.80
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC(C(=O)[O-])C1CCCCC1	REAL300000697305	1	58	0.0	-78.09	395.62	11.29	-66.80
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=C(C(=O)[O-])CCCCCC1	REAL300000697306	0	56	0.0	-83.99	370.85	10.78	-73.21
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=C(C(=O)[O-])CCCCCC1	REAL300000697306	1	56	0.0	-82.53	369.52	11.86	-70.67
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC(CC1=CC=CC=C1)C(=O)[O-]	REAL300000697307	0	55	0.0	-67.26	390.01	11.98	-55.28
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC(CC1=CC=CC=C1)C(=O)[O-]	REAL300000697307	1	55	0.0	-78.24	396.74	11.89	-66.35
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C(CC(=O)[O-])CC1=CC=C(Cl)C=C1	REAL300000697308	0	55	0.0	-50.43	409.99	11.59	-38.84
C[N@H+]1CCCC(C)(C)C1CNC(=O)C(CC(=O)[O-])CC1=CC=C(Cl)C=C1	REAL300000697308	1	55	0.0	-64.33	404.42	11.27	-53.06
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2[N@H+](C)CCCC2(C)C)C=C1	REAL300000697309	0	56	0.0	-61.93	400.15	9.92	-52.01
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2[N@@H+](C)CCCC2(C)C)C=C1	REAL300000697309	1	56	0.0	-61.60	401.43	8.90	-52.70
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000697310	0	52	0.0	-58.89	387.40	11.14	-47.75
C[N@H+]1CCCC(C)(C)C1CNC(=O)C(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000697310	1	52	0.0	-58.87	388.68	10.14	-48.73
C[C@@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C(Cl)C(Cl)=C1	REAL300000697346	0	46	0.0	-60.51	375.25	9.95	-50.56
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=CC(OCC(F)(F)F)=N2)CC1	REAL300000697408	0	49	0.0	-68.89	394.24	6.23	-62.66
CCNC(=O)NC1=CC=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1C	REAL300000697470	0	55	0.0	-69.86	405.85	7.01	-62.85
C#CCCCNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000697526	0	49	0.0	-73.61	389.04	10.55	-63.06
C#CCCCNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000697526	1	49	0.0	-67.32	387.06	10.06	-57.26
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CCC[N@H+](C)C(CNC(=O)C1CC(CC)CC1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000701129	0	58	0.0	-79.06	448.30	11.87	-67.19
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O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NC1=CC=C2COC(=O)C2=C1	REAL300000713817	0	51	0.0	-67.97	404.75	11.53	-56.44
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NC1=CC=C2COC(=O)C2=C1	REAL300000713817	1	51	0.0	-71.35	406.70	11.26	-60.09
CCC1=NN=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)S1	REAL300000713846	0	44	0.0	-70.80	348.64	5.71	-65.09
CCC1=NN=C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300000713862	0	51	0.0	-61.22	417.24	8.95	-52.27
CCC1=NN=C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300000713862	1	51	0.0	-61.24	415.46	8.98	-52.26
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2CCCS(=O)(=O)C2)CC1	REAL300000713907	0	49	0.0	-71.85	366.45	4.68	-67.17
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC(F)(F)C2=CC=CC=C2)CC1	REAL300000713968	0	46	0.0	-63.27	357.06	9.09	-54.18
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCC(=O)NC2C2CCCO2)CC1	REAL300000714030	0	55	0.0	-72.19	397.13	5.17	-67.02
COCC(C)(C)CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000714074	0	49	0.0	-63.07	355.04	6.58	-56.49
COCC(C)(C)CNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000714081	0	57	0.0	-66.94	426.90	9.42	-57.52
COCC(C)(C)CNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000714081	1	57	0.0	-72.81	429.36	9.93	-62.88
COCC(C)(C)CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000714082	0	56	0.0	-56.38	421.28	9.83	-46.55
COCC(C)(C)CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000714082	1	56	0.0	-56.02	423.19	9.83	-46.19
CC1=C(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)OC=C1	REAL300000714104	0	51	0.0	-68.98	399.40	9.78	-59.20
CC1=C(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)OC=C1	REAL300000714104	1	51	0.0	-71.02	401.49	10.26	-60.76
CC1=C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)OC=C1	REAL300000714105	0	50	0.0	-55.71	395.87	10.16	-45.55
CC1=C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)OC=C1	REAL300000714105	1	50	0.0	-55.48	394.53	10.12	-45.36
CSC1(CNC(=O)CC(C)(C(=O)[O-])C2=CC=CC=C2)CC[NH+](C)CC1	REAL300000714144	0	53	0.0	-73.91	396.84	10.37	-63.54
CSC1(CNC(=O)CC2(C(=O)[O-])CCCCCC2)CC[NH+](C)CC1	REAL300000714145	0	56	0.0	-79.24	383.74	9.84	-69.40
CSC1(CNC(=O)CC2(C(=O)[O-])CCCC2)CC[NH+](C)CC1	REAL300000714146	0	50	0.0	-71.85	366.39	9.04	-62.81
CSC1(CNC(=O)CC(C)(C)CC(=O)[O-])CC[NH+](C)CC1	REAL300000714147	0	49	0.0	-74.30	354.34	7.61	-66.69
CSC1(CNC(=O)CC(C(=O)[O-])C2=CC=CC=C2)CC[NH+](C)CC1	REAL300000714148	0	50	0.0	-69.20	381.76	10.32	-58.88
CSC1(CNC(=O)CC2(C(=O)[O-])CCCCC2)CC[NH+](C)CC1	REAL300000714149	0	53	0.0	-70.93	376.64	9.41	-61.52
CSC1(CNC(=O)C2CC=CCC2C(=O)[O-])CC[NH+](C)CC1	REAL300000714150	0	48	0.0	-82.77	360.96	8.35	-74.42
CSC1(CNC(=O)CC2(CC(=O)[O-])CCCCC2)CC[NH+](C)CC1	REAL300000714151	0	56	0.0	-75.88	388.86	9.23	-66.65
CSC1(CNC(=O)CC2(CC(=O)[O-])CCCC2)CC[NH+](C)CC1	REAL300000714152	0	53	0.0	-71.94	379.68	8.80	-63.14
CSC1(CNC(=O)CSCC(=O)[O-])CC[NH+](C)CC1	REAL300000714153	0	41	0.0	-75.72	333.43	6.59	-69.13
CCC(CC)(CC(=O)NCC1(SC)CC[NH+](C)CC1)C(=O)[O-]	REAL300000714154	0	52	0.0	-72.34	373.48	8.67	-63.67
CSC1(CNC(=O)CC2(C(=O)[O-])CC3=CC=CC=C3C2)CC[NH+](C)CC1	REAL300000714155	0	54	0.0	-71.83	405.77	11.20	-60.63
CSC1(CNC(=O)C(C)(CC(=O)[O-])C2CCCCC2)CC[NH+](C)CC1	REAL300000714156	0	59	0.0	-76.40	409.63	10.27	-66.13
CSC1(CNC(=O)CC(C)(C)C(=O)[O-])CC[NH+](C)CC1	REAL300000714157	0	46	0.0	-70.69	341.82	7.12	-63.57
CSC1(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC[NH+](C)CC1	REAL300000714158	0	48	0.0	-65.34	353.80	8.17	-57.17
CSC1(CNC(=O)C2CC=CCC2C(=O)[O-])CC[NH+](C)CC1	REAL300000714159	0	48	0.0	-82.77	360.96	8.35	-74.42
CSC1(CNC(=O)C2CCC(C(=O)[O-])O2)CC[NH+](C)CC1	REAL300000714160	0	45	0.0	-82.34	346.93	7.11	-75.23
CSC1(CNC(=O)C2C3C=CC(CC3)C2C(=O)[O-])CC[NH+](C)CC1	REAL300000714161	0	52	0.0	-53.16	376.65	9.39	-43.77
CSC1(CNC(=O)CC(C)(C(=O)[O-])C2=CC=C(Cl)C=C2)CC[NH+](C)CC1	REAL300000714162	0	53	0.0	-67.10	407.82	11.00	-56.10
CSC1(CNC(=O)CC2(CC(=O)[O-])CCC2)CC[NH+](C)CC1	REAL300000714163	0	50	0.0	-61.03	366.42	8.27	-52.76
CSC1(CNC(=O)C(C)OC(C)C(=O)[O-])CC[NH+](C)CC1	REAL300000714164	0	47	0.0	-78.20	360.60	7.39	-70.81
CSC1(CNC(=O)CC2(C(=O)[O-])CCOC2)CC[NH+](C)CC1	REAL300000714165	0	48	0.0	-81.36	358.68	6.15	-75.21
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2(SC)CC[NH+](C)CC2)C=C1	REAL300000714166	0	56	0.0	-73.15	431.69	9.00	-64.15
CSC1(CNC(=O)CN(CC(=O)[O-])C2=CC=C(Cl)C=C2)CC[NH+](C)CC1	REAL300000714167	0	52	0.0	-69.63	418.91	10.22	-59.41
CSC1(CNC(=O)CC2(C(=O)[O-])CCC2)CC[NH+](C)CC1	REAL300000714168	0	47	0.0	-72.46	349.90	8.55	-63.91
CSC1(CNC(=O)C(C)SC(C)C(=O)[O-])CC[NH+](C)CC1	REAL300000714169	0	47	0.0	-76.80	369.93	7.72	-69.08
CSC1(CNC(=O)C2=C(C(=O)[O-])CCCC2)CC[NH+](C)CC1	REAL300000714170	0	48	0.0	-81.02	358.60	9.68	-71.34
CSC1(CNC(=O)CC2(C(=O)[O-])CCCC3=CC=CC=C32)CC[NH+](C)CC1	REAL300000714171	0	57	0.0	-69.08	411.16	11.49	-57.59
CSC1(CNC(=O)C2=CC(F)=C(F)C=C2C(=O)[O-])CC[NH+](C)CC1	REAL300000714172	0	44	0.0	-61.03	356.22	9.00	-52.03
CSC1(CNC(=O)CC(C)CC(=O)[O-])CC[NH+](C)CC1	REAL300000714173	0	46	0.0	-75.29	344.68	7.25	-68.04
CSC1(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])CC[NH+](C)CC1	REAL300000714174	0	50	0.0	-81.92	360.90	8.18	-73.74
CSC1(CNC(=O)C2CC(C(=O)[O-])C2)CC[NH+](C)CC1	REAL300000714175	0	44	0.0	-73.41	336.34	7.17	-66.24
CSC1(CNC(=O)C2=C(C)C=CC(C)=C2C(=O)[O-])CC[NH+](C)CC1	REAL300000714176	0	50	0.0	-77.44	381.18	9.38	-68.06
CSC1(CNC(=O)C2C(C(=O)[O-])C2(C)C)CC[NH+](C)CC1	REAL300000714177	0	47	0.0	-62.74	351.74	7.72	-55.02
CSC1(CNC(=O)C2CCCC2C(=O)[O-])CC[NH+](C)CC1	REAL300000714178	0	47	0.0	-79.80	352.22	7.73	-72.07
CSC1(CNC(=O)C(C)(CC(=O)[O-])C2=CSC=C2)CC[NH+](C)CC1	REAL300000714179	0	50	0.0	-76.20	384.02	9.20	-67.00
CSC1(CNC(=O)C(C)(CC(=O)[O-])CC(C)C)CC[NH+](C)CC1	REAL300000714180	0	55	0.0	-62.05	381.98	9.41	-52.64
CCC(CC(=O)[O-])(C(=O)NCC1(SC)CC[NH+](C)CC1)C1=CC=C(C)C=C1	REAL300000714181	0	59	0.0	-77.19	426.87	11.27	-65.92
CSC1(CNC(=O)C(C)(CC(=O)[O-])C2=CC=C(F)C=C2)CC[NH+](C)CC1	REAL300000714182	0	53	0.0	-74.54	398.63	10.03	-64.51
CCC(C)(CC(=O)[O-])C(=O)NCC1(SC)CC[NH+](C)CC1	REAL300000714183	0	49	0.0	-71.36	355.83	7.48	-63.88
CSC1(CNC(=O)C(C)(C)SCC(=O)[O-])CC[NH+](C)CC1	REAL300000714185	0	47	0.0	-77.92	365.73	7.72	-70.20
CSC1(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])CC[NH+](C)CC1	REAL300000714186	0	49	0.0	-67.20	357.33	8.84	-58.36
CSC1(CNC(=O)CC2(C(=O)[O-])CCC3=CC=CC=C32)CC[NH+](C)CC1	REAL300000714187	0	54	0.0	-72.41	403.83	10.84	-61.57
CSC1(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C2=CC=CC=C2)CC[NH+](C)CC1	REAL300000714188	0	51	0.0	-85.36	392.34	10.90	-74.46
CSC1(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)CC[NH+](C)CC1	REAL300000714189	0	50	0.0	-81.80	370.85	8.41	-73.39
CSC1(CNC(=O)C2(C3=CC=CC=C3)CC2C(=O)[O-])CC[NH+](C)CC1	REAL300000714190	0	51	0.0	-68.87	396.40	10.04	-58.83
CSC1(CNC(=O)CC2(C(=O)[O-])CC(F)(F)C2(F)F)CC[NH+](C)CC1	REAL300000714191	0	47	0.0	-69.66	369.76	8.74	-60.92
CSC1(CNC(=O)C(CC(=O)[O-])CC(C)C)CC[NH+](C)CC1	REAL300000714192	0	52	0.0	-56.93	378.95	8.77	-48.16
CSC1(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C(=O)[O-])CC[NH+](C)CC1	REAL300000714193	0	52	0.0	-75.90	375.13	8.83	-67.07
CSC1(CNC(=O)CC(C(=O)[O-])C2=CC=C(C)C=C2)CC[NH+](C)CC1	REAL300000714194	0	53	0.0	-72.02	406.06	10.47	-61.55
CSC1(CNC(=O)C(C)(C)OCC(=O)[O-])CC[NH+](C)CC1	REAL300000714195	0	47	0.0	-81.02	355.93	7.23	-73.79
CSC1(CNC(=O)C2=C(C)SC(C)=C2C(=O)[O-])CC[NH+](C)CC1	REAL300000714196	0	47	0.0	-79.63	376.34	8.30	-71.33
CSC1(CNC(=O)CCCCCCC(=O)[O-])CC[NH+](C)CC1	REAL300000714197	0	52	0.0	-76.01	396.49	9.13	-66.88
CCC1CC(C(=O)[O-])C(C(=O)NCC2(SC)CC[NH+](C)CC2)C1	REAL300000714198	0	53	0.0	-72.18	393.15	9.05	-63.13
CSC1(CNC(=O)CCCCCC(=O)[O-])CC[NH+](C)CC1	REAL300000714199	0	49	0.0	-77.64	374.99	8.35	-69.29
CSC1(CNC(=O)CC2(CC(=O)[O-])CC2)CC[NH+](C)CC1	REAL300000714200	0	47	0.0	-64.15	357.18	7.92	-56.23
CSC1(CNC(=O)CC2(C(=O)[O-])CC2)CC[NH+](C)CC1	REAL300000714201	0	44	0.0	-74.00	334.90	8.17	-65.83
CSC1(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[NH+](C)CC1	REAL300000714202	0	49	0.0	-60.29	365.05	6.86	-53.43
CSC1(CNC(=O)C2=C(C(=O)[O-])CCCCC2)CC[NH+](C)CC1	REAL300000714203	0	51	0.0	-73.38	375.97	9.02	-64.36
CSC1(CNC(=O)C2CCC(C(=O)[O-])S2)CC[NH+](C)CC1	REAL300000714204	0	45	0.0	-78.28	354.45	7.61	-70.67
CSC1(CNC(=O)C2=C(C(=O)[O-])CCC2)CC[NH+](C)CC1	REAL300000714205	0	45	0.0	-81.52	345.92	7.87	-73.65
CSC1(CNC(=O)C23CC2(C(=O)[O-])CCC3)CC[NH+](C)CC1	REAL300000714206	0	48	0.0	-82.92	359.46	9.07	-73.85
CSC1(CNC(=O)C2C3CCC(CC3)C2C(=O)[O-])CC[NH+](C)CC1	REAL300000714207	0	54	0.0	-75.05	377.83	9.47	-65.58
CSC1(CNC(=O)[C@@H]2CCCCC[C@@H]2C(=O)[O-])CC[NH+](C)CC1	REAL300000714208	0	53	0.0	-80.96	374.45	9.54	-71.42
CSC1(CNC(=O)CC(C(=O)[O-])C2CCCCC2)CC[NH+](C)CC1	REAL300000714209	0	56	0.0	-73.92	402.44	9.53	-64.39
CSC1(CNC(=O)CCCCC(=O)[O-])CC[NH+](C)CC1	REAL300000714210	0	46	0.0	-73.93	353.49	7.57	-66.36
CSC1(CNC(=O)C2=C(C(=O)[O-])CCCCCC2)CC[NH+](C)CC1	REAL300000714211	0	54	0.0	-81.62	381.97	10.63	-70.99
CSC1(CNC(=O)CC(CC2=CC=CC=C2)C(=O)[O-])CC[NH+](C)CC1	REAL300000714212	0	53	0.0	-78.50	401.94	10.76	-67.74
CSC1(CNC(=O)C(CC(=O)[O-])CC2=CC=C(Cl)C=C2)CC[NH+](C)CC1	REAL300000714213	0	53	0.0	-54.76	415.95	10.97	-43.79
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2(SC)CC[NH+](C)CC2)C=C1	REAL300000714214	0	54	0.0	-70.25	412.13	8.69	-61.56
CSC1(CNC(=O)C(CC(=O)[O-])C2=CC=C(Cl)C=C2)CC[NH+](C)CC1	REAL300000714215	0	50	0.0	-67.23	399.38	9.92	-57.31
COC(=O)C1=C(F)C=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1F	REAL300000714251	0	46	0.0	-61.73	365.44	8.46	-53.27
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCC2(F)CCC2)CC1	REAL300000714331	0	46	0.0	-63.60	341.46	7.99	-55.61
O=C([O-])C12CCC1(C(=O)NCCC1(F)CCC1)C[N@H+](CC1=CC=CC=C1)C2	REAL300000714338	0	54	0.0	-68.63	414.49	10.59	-58.04
O=C([O-])C12CCC1(C(=O)NCCC1(F)CCC1)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000714338	1	54	0.0	-74.02	413.56	10.85	-63.17
O=C([O-])C1(CC(=O)NCCC2(F)CCC2)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000714339	0	53	0.0	-59.42	410.06	11.23	-48.19
O=C([O-])C1(CC(=O)NCCC2(F)CCC2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000714339	1	53	0.0	-59.30	409.62	11.23	-48.07
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(OC3=CC=NC(C#N)=C3)C=C2)CC1	REAL300000714376	0	51	0.0	-66.43	405.63	9.39	-57.04
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(C)CCCCC2)CC1	REAL300000714420	0	52	0.0	-64.01	357.70	9.05	-54.96
CC1(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)CCCCC1	REAL300000714428	0	60	0.0	-73.86	432.27	12.27	-61.59
CC1(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)CCCCC1	REAL300000714428	1	60	0.0	-73.49	427.19	12.51	-60.98
CC1(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)CCCCC1	REAL300000714430	0	59	0.0	-56.28	426.61	12.20	-44.08
CC1(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)CCCCC1	REAL300000714430	1	59	0.0	-53.52	422.85	12.27	-41.25
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(CC(N)=O)C=C2)CC1	REAL300000714475	0	50	0.0	-71.71	384.81	5.68	-66.03
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCN(C3=CC=CC=C3F)C2)CC1	REAL300000714542	0	52	0.0	-68.03	384.90	7.99	-60.04
CC1=CC(F)=C(C(F)(F)F)C=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000714607	0	46	0.0	-63.79	361.33	9.85	-53.94
CCC1(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)CCOCC1	REAL300000714658	0	53	0.0	-64.36	364.41	7.10	-57.26
CCC1(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)CCOCC1	REAL300000714674	0	60	0.0	-57.43	430.36	10.33	-47.10
CCC1(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)CCOCC1	REAL300000714674	1	60	0.0	-61.25	432.25	9.99	-51.26
CC1=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=NC(N2CCCC2)=N1	REAL300000714716	0	56	0.0	-71.57	416.51	8.61	-62.96
CC1=CC=C2CCC[C@H](NC(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)C2=C1	REAL300000714783	0	53	0.0	-62.59	367.24	9.93	-52.66
CC1OC2=CC=CC=C2C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000714850	0	48	0.0	-66.93	356.86	8.46	-58.47
CC1OC2=CC=CC=C2C1NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000714870	0	55	0.0	-58.81	425.04	11.54	-47.27
CC1OC2=CC=CC=C2C1NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000714870	1	55	0.0	-52.02	425.50	11.30	-40.72
CCCC1=NC(C)=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)O1	REAL300000714908	0	51	0.0	-61.63	387.01	5.83	-55.80
CCCC1=NC(C)=C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)O1	REAL300000714928	0	58	0.0	-57.64	452.14	9.06	-48.58
CCCC1=NC(C)=C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)O1	REAL300000714928	1	58	0.0	-55.47	455.14	9.07	-46.40
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1OCCC2=C1C=CS2	REAL300000714972	0	51	0.0	-62.92	386.11	8.51	-54.41
COC1=CC=C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(OC)=N1	REAL300000715041	0	50	0.0	-62.46	383.86	3.70	-58.76
CC1=CC(CNC(=O)CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC(N2CCCC2)=[NH+]1	REAL300000715104	1	55	0.0	-66.51	421.45	10.04	-56.47
CC1=CC(CNC(=O)CC2(C(=O)[O-])CCCCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715105	1	58	0.0	-69.36	411.29	9.46	-59.90
CC1=CC(CNC(=O)CC2(C(=O)[O-])CCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715106	1	52	0.0	-69.28	394.99	8.66	-60.62
CC1=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715107	1	51	0.0	-65.95	382.94	7.23	-58.72
CC1=CC(CNC(=O)CC(C(=O)[O-])C2=CC=CC=C2)=CC(N2CCCC2)=[NH+]1	REAL300000715108	1	52	0.0	-64.83	413.82	9.76	-55.07
CC1=CC(CNC(=O)CC2(C(=O)[O-])CCCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715109	1	55	0.0	-70.09	405.25	9.01	-61.08
CC1=CC(CNC(=O)C2CC=CCC2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715110	1	50	0.0	-70.23	388.39	7.98	-62.25
CC1=CC(CNC(=O)CC2(CC(=O)[O-])CCCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715111	1	58	0.0	-54.80	416.60	8.84	-45.96
CC1=CC(CNC(=O)CC2(CC(=O)[O-])CCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715112	1	55	0.0	-57.12	408.17	8.41	-48.71
CC1=CC(CNC(=O)CSCC(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715113	1	43	0.0	-67.92	361.95	6.19	-61.73
CCC(CC)(CC(=O)NCC1=CC(C)=[NH+]C(N2CCCC2)=C1)C(=O)[O-]	REAL300000715114	1	54	0.0	-69.46	402.09	8.29	-61.17
CC1=CC(CNC(=O)CC2(C(=O)[O-])CC3=CC=CC=C3C2)=CC(N2CCCC2)=[NH+]1	REAL300000715115	1	56	0.0	-68.79	434.29	10.80	-57.99
CC1=CC(CNC(=O)C(C)(CC(=O)[O-])C2CCCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715116	1	61	0.0	-57.26	438.68	9.96	-47.30
CC1=CC(CNC(=O)CC(C)(C)C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715117	1	48	0.0	-59.77	370.34	6.72	-53.05
CC1=CC(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715118	1	50	0.0	-42.09	381.59	7.83	-34.26
CC1=CC(CNC(=O)C2CC=CCC2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715119	1	50	0.0	-70.23	388.39	7.98	-62.25
CC1=CC(CNC(=O)C2CCC(C(=O)[O-])O2)=CC(N2CCCC2)=[NH+]1	REAL300000715120	1	47	0.0	-76.55	374.48	6.69	-69.86
CC1=CC(CNC(=O)C2C3C=CC(CC3)C2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715121	1	54	0.0	-46.19	395.71	9.83	-36.36
CC1=CC(CNC(=O)CC2(CC(=O)[O-])CCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715122	1	52	0.0	-58.43	395.52	7.87	-50.56
CC1=CC(CNC(=O)C(C)OC(C)C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715123	1	49	0.0	-71.89	393.20	7.10	-64.79
CC1=CC(CNC(=O)CC2(C(=O)[O-])CCOC2)=CC(N2CCCC2)=[NH+]1	REAL300000715124	1	50	0.0	-66.64	382.01	6.17	-60.47
CC1=CC(CNC(=O)CC2(C(=O)[O-])CCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715125	1	49	0.0	-68.93	379.15	7.90	-61.03
CC1=CC(CNC(=O)C(C)SC(C)C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715126	1	49	0.0	-70.70	398.53	7.35	-63.35
CC1=CC(CNC(=O)C2=C(C(=O)[O-])CCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715127	1	50	0.0	-58.66	389.19	8.64	-50.02
CC1=CC(CNC(=O)C2=CC(F)=C(F)C=C2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715128	1	46	0.0	-69.59	384.74	8.64	-60.95
CC1=CC(CNC(=O)CC(C)CC(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715129	1	48	0.0	-67.92	373.20	6.85	-61.07
CC1=CC(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715130	1	52	0.0	-67.08	387.55	8.51	-58.57
CC1=CC(CNC(=O)C2CC(C(=O)[O-])C2)=CC(N2CCCC2)=[NH+]1	REAL300000715131	1	46	0.0	-68.25	364.56	6.82	-61.43
CC1=CC(CNC(=O)C2=C(C)C=CC(C)=C2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715132	1	52	0.0	-56.91	408.75	9.01	-47.90
CC1=CC(CNC(=O)C2C(C(=O)[O-])C2(C)C)=CC(N2CCCC2)=[NH+]1	REAL300000715133	1	49	0.0	-55.89	383.35	7.49	-48.40
CC1=CC(CNC(=O)C2CCCC2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715134	1	49	0.0	-59.82	377.76	7.58	-52.24
CC1=CC(CNC(=O)C(C)(CC(=O)[O-])C2=CSC=C2)=CC(N2CCCC2)=[NH+]1	REAL300000715135	1	52	0.0	-61.98	412.51	8.79	-53.19
CC1=CC(CNC(=O)C(C)(CC(=O)[O-])CC(C)C)=CC(N2CCCC2)=[NH+]1	REAL300000715136	1	57	0.0	-64.91	416.33	9.05	-55.86
CC1=CC(CNC(=O)C(C)(CC(=O)[O-])C2=CC=C(F)C=C2)=CC(N2CCCC2)=[NH+]1	REAL300000715137	1	55	0.0	-57.01	426.21	9.83	-47.18
CCC(C)(CC(=O)[O-])C(=O)NCC1=CC(C)=[NH+]C(N2CCCC2)=C1	REAL300000715138	1	51	0.0	-61.75	384.13	7.05	-54.70
CC1=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC(N2CCCC2)=N1	REAL300000715139	0	57	0.0	-63.26	421.22	8.72	-54.54
CC1=CC(CNC(=O)C(C)(C)SCC(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715140	1	49	0.0	-70.51	394.25	7.31	-63.20
CC1=CC(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715141	1	51	0.0	-51.90	385.28	8.46	-43.44
CC1=CC(CNC(=O)CC2(C(=O)[O-])CCC3=CC=CC=C32)=CC(N2CCCC2)=[NH+]1	REAL300000715142	1	56	0.0	-68.44	433.51	10.71	-57.73
CC1=CC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C2=CC=CC=C2)=CC(N2CCCC2)=[NH+]1	REAL300000715143	1	53	0.0	-76.34	421.43	10.09	-66.25
CC1=CC(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)=CC(N2CCCC2)=[NH+]1	REAL300000715144	1	52	0.0	-74.10	397.62	8.04	-66.06
CC1=CC(CNC(=O)C2(C3=CC=CC=C3)CC2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715145	1	53	0.0	-66.04	422.18	9.62	-56.42
CC1=CC(CNC(=O)C(CC(=O)[O-])CC(C)C)=CC(N2CCCC2)=[NH+]1	REAL300000715146	1	54	0.0	-60.27	407.35	8.55	-51.72
CC1=CC(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715147	1	54	0.0	-55.83	402.82	8.67	-47.16
CC1=CC=C(C(CC(=O)NCC2=CC(C)=[NH+]C(N3CCCC3)=C2)C(=O)[O-])C=C1	REAL300000715148	1	55	0.0	-65.37	430.73	10.63	-54.74
CC1=CC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715149	1	43	0.0	-53.11	348.06	6.29	-46.82
CC1=CC(CNC(=O)C(C)(C)OCC(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715150	1	49	0.0	-73.81	384.45	6.82	-66.99
CC1=C(C(=O)[O-])C(C(=O)NCC2=CC(N3CCCC3)=[NH+]C(C)=C2)=C(C)S1	REAL300000715151	1	49	0.0	-58.58	403.96	7.92	-50.66
CC1=CC(CNC(=O)CCCCCCC(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715152	1	54	0.0	-67.15	425.09	8.75	-58.40
CCC1CC(C(=O)[O-])C(C(=O)NCC2=CC(C)=[NH+]C(N3CCCC3)=C2)C1	REAL300000715153	1	55	0.0	-53.98	415.63	8.48	-45.50
CC1=CC(CNC(=O)CCCCCC(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715154	1	51	0.0	-69.50	403.59	7.97	-61.53
CC1=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=CC(N2CCCC2)=[NH+]1	REAL300000715155	1	49	0.0	-57.35	384.95	7.55	-49.80
CC1=CC(CNC(=O)CC2(C(=O)[O-])CC2)=CC(N2CCCC2)=[NH+]1	REAL300000715156	1	46	0.0	-71.78	362.53	7.80	-63.98
CC1=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715157	1	51	0.0	-63.63	392.80	6.25	-57.38
CC1=CC(CNC(=O)C2=C(C(=O)[O-])CCCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715158	1	53	0.0	-52.73	403.91	8.72	-44.01
CC1=CC(CNC(=O)C2CCC(C(=O)[O-])S2)=CC(N2CCCC2)=[NH+]1	REAL300000715159	1	47	0.0	-62.90	383.14	7.21	-55.69
CC1=CC(CNC(=O)C2=C(C(=O)[O-])CCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715160	1	47	0.0	-76.60	374.95	7.45	-69.15
CC1=CC(CNC(=O)C23CC2(C(=O)[O-])CCC3)=CC(N2CCCC2)=[NH+]1	REAL300000715161	1	50	0.0	-65.29	388.22	7.89	-57.40
CC1=CC(CNC(=O)C2C3CCC(CC3)C2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715162	1	56	0.0	-64.02	405.18	9.11	-54.91
CC1=CC(CNC(=O)[C@@H]2CCCCC[C@@H]2C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715163	1	55	0.0	-71.22	402.02	9.18	-62.04
CC1=CC(CNC(=O)CC(C(=O)[O-])C2CCCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715164	1	58	0.0	-69.27	435.17	9.69	-59.58
CC1=CC(CNC(=O)CCCCC(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715165	1	48	0.0	-64.58	382.09	7.19	-57.39
CC1=CC(CNC(=O)C2=C(C(=O)[O-])CCCCCC2)=CC(N2CCCC2)=[NH+]1	REAL300000715166	1	56	0.0	-76.25	409.62	10.28	-65.97
CC1=CC(CNC(=O)CC(CC2=CC=CC=C2)C(=O)[O-])=CC(N2CCCC2)=[NH+]1	REAL300000715167	1	55	0.0	-71.59	437.22	10.27	-61.32
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2=CC(C)=[NH+]C(N3CCCC3)=C2)C=C1	REAL300000715168	1	56	0.0	-57.71	440.68	8.29	-49.42
COCC1(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)CCOCC1	REAL300000715203	0	54	0.0	-65.74	379.14	6.37	-59.37
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(F)C(N3CCCNC3=O)=C2)CC1	REAL300000715263	0	53	0.0	-68.07	401.80	7.89	-60.18
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC3=C2COC3=O)CC1	REAL300000715321	0	44	0.0	-67.03	337.18	8.34	-58.69
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NC1=CC=CC2=C1COC2=O	REAL300000715341	0	51	0.0	-60.58	406.11	11.56	-49.02
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NC1=CC=CC2=C1COC2=O	REAL300000715341	1	51	0.0	-61.82	404.97	11.56	-50.26
CC1=CC=CC2=C1OCC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C2	REAL300000715386	0	51	0.0	-67.27	377.14	8.86	-58.41
CC(C)OCC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1O	REAL300000715453	0	54	0.0	-64.54	403.94	6.79	-57.75
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC(C)(C)CCC#N)CC1	REAL300000715502	0	49	0.0	-69.41	358.52	8.36	-61.05
CC(C)(CCC#N)CNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000715510	0	57	0.0	-74.54	430.37	11.20	-63.34
CC(C)(CCC#N)CNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000715510	1	57	0.0	-82.46	432.84	11.71	-70.75
CC(C)(CCC#N)CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000715512	0	56	0.0	-63.60	424.76	11.60	-52.00
CC(C)(CCC#N)CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000715512	1	56	0.0	-63.20	426.67	11.60	-51.60
CCSC1=CC=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000715557	0	50	0.0	-61.80	387.33	10.05	-51.75
CCC(CNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)OC	REAL300000715599	0	54	0.0	-71.14	408.51	8.53	-62.61
CCC(CNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)OC	REAL300000715599	1	54	0.0	-52.23	405.25	9.13	-43.10
CCC(CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)OC	REAL300000715600	0	53	0.0	-55.76	405.03	8.93	-46.83
CCC(CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)OC	REAL300000715600	1	53	0.0	-55.56	404.70	8.92	-46.64
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2COC3=CC=CC=C32)CC1	REAL300000715635	0	48	0.0	-69.98	360.02	8.11	-61.87
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NCC1COC2=CC=CC=C21	REAL300000715655	0	55	0.0	-62.19	429.49	11.21	-50.98
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NCC1COC2=CC=CC=C21	REAL300000715655	1	55	0.0	-61.32	427.32	11.31	-50.01
CC1=NN=C(CCNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)S1	REAL300000715684	0	44	0.0	-73.87	348.34	5.76	-68.11
CC1=NN=C(CCNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300000715700	0	51	0.0	-61.78	417.26	8.97	-52.81
CC1=NN=C(CCNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300000715700	1	51	0.0	-62.91	415.48	8.98	-53.93
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C3SC=CC3=C2)CC1	REAL300000715745	0	46	0.0	-64.47	362.57	9.55	-54.92
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(C#N)C=N2)CC1	REAL300000715796	0	43	0.0	-60.99	341.83	6.72	-54.27
N#CC1=CC=C(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)N=C1	REAL300000715806	0	51	0.0	-73.39	414.39	9.37	-64.02
N#CC1=CC=C(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)N=C1	REAL300000715806	1	51	0.0	-77.41	410.38	10.20	-67.21
N#CC1=CC=C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)N=C1	REAL300000715809	0	50	0.0	-58.81	406.96	9.95	-48.86
N#CC1=CC=C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)N=C1	REAL300000715809	1	50	0.0	-56.38	409.98	9.95	-46.43
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(C3=CC=CC=N3)C=C2)CC1	REAL300000715863	0	49	0.0	-66.80	370.16	9.86	-56.94
COCC(C)(C)CCCNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000715916	0	55	0.0	-63.78	395.88	7.59	-56.19
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C=CCCCCCCCNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716410	1	62	0.0	-57.63	474.68	13.64	-43.99
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(OC3=CC=CN=C3)C=C2)CC1	REAL300000716453	0	50	0.0	-66.41	384.51	9.06	-57.35
COCC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC(Cl)=C1	REAL300000716519	0	50	0.0	-63.61	390.88	8.76	-54.85
COC1=CC(F)=C(F)C=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000716584	0	44	0.0	-63.49	340.49	7.48	-56.01
COC1=CC(Cl)=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1C	REAL300000716649	0	47	0.0	-60.16	361.43	8.24	-51.92
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(C(N)=O)C=C2OCC(F)F)CC1	REAL300000716775	0	51	0.0	-72.39	397.85	5.37	-67.02
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O=C([O-])C1(CC(=O)NCC2CCCC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300000716928	1	59	0.0	-76.12	423.11	12.57	-63.55
CC(C)(CC(=O)[O-])CC(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716929	0	58	0.0	-74.64	411.35	10.98	-63.66
CC(C)(CC(=O)[O-])CC(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716929	1	58	0.0	-75.40	411.06	11.03	-64.37
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O=C([O-])C1(CC(=O)NCC2CCCC[N@@H+](CC3=CC=CC=C3)C2)CCCCC1	REAL300000716931	1	62	0.0	-74.96	432.35	12.85	-62.11
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716932	0	57	0.0	-79.24	418.01	11.84	-67.40
O=C([O-])C1CC=CCC1C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716932	1	57	0.0	-76.05	421.12	11.56	-64.49
O=C([O-])CCC(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716933	0	49	0.0	-70.29	367.14	9.53	-60.76
O=C([O-])CCC(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716933	1	49	0.0	-70.86	367.21	9.43	-61.43
O=C([O-])CC1(CC(=O)NCC2CCCC[N@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300000716934	0	62	0.0	-67.87	436.91	12.17	-55.70
O=C([O-])CC1(CC(=O)NCC2CCCC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300000716934	1	62	0.0	-66.81	438.41	12.23	-54.58
O=C([O-])CSCC(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716935	0	50	0.0	-76.87	390.35	9.94	-66.93
O=C([O-])CSCC(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716935	1	50	0.0	-77.56	391.12	9.98	-67.58
CCC(CC)(CC(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300000716936	0	61	0.0	-77.78	429.48	12.30	-65.48
CCC(CC)(CC(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300000716936	1	61	0.0	-73.32	425.49	12.14	-61.18
CC(C)(CC(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300000716937	0	55	0.0	-70.46	398.74	10.47	-59.99
CC(C)(CC(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300000716937	1	55	0.0	-71.46	397.88	10.52	-60.94
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O=C([O-])C1CCC(C(=O)NCC2CCCC[N@@H+](CC3=CC=CC=C3)C2)O1	REAL300000716940	1	54	0.0	-85.06	403.50	10.49	-74.57
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O=C([O-])CC1(CC(=O)NCC2CCCC[N@H+](CC3=CC=CC=C3)C2)CCC1	REAL300000716942	0	59	0.0	-68.60	424.07	11.64	-56.96
O=C([O-])CC1(CC(=O)NCC2CCCC[N@@H+](CC3=CC=CC=C3)C2)CCC1	REAL300000716942	1	59	0.0	-69.51	424.69	11.68	-57.83
CC(OC(C)C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300000716943	0	56	0.0	-83.15	417.10	10.66	-72.49
CC(OC(C)C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300000716943	1	56	0.0	-81.37	421.31	11.01	-70.36
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O=C(CC1(C(=O)[O-])CCOC1)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716944	1	57	0.0	-75.06	412.14	9.93	-65.13
O=C([O-])C1(CC(=O)NCC2CCCC[N@H+](CC3=CC=CC=C3)C2)CCC1	REAL300000716945	0	56	0.0	-75.97	407.05	11.89	-64.08
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CC(SC(C)C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300000716946	1	56	0.0	-79.23	426.65	11.26	-67.97
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O=C([O-])C1=C(C(=O)NCC2CCCC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300000716947	1	57	0.0	-85.87	416.56	13.08	-72.79
CC(CC(=O)[O-])CC(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716948	0	55	0.0	-76.42	401.60	10.60	-65.82
CC(CC(=O)[O-])CC(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716948	1	55	0.0	-77.19	402.36	10.64	-66.55
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716949	0	59	0.0	-78.38	417.86	11.56	-66.82
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716949	1	59	0.0	-78.91	417.54	11.69	-67.22
O=C([O-])C1CC(C(=O)NCC2CCCC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300000716950	0	53	0.0	-78.48	394.62	10.69	-67.79
O=C([O-])C1CC(C(=O)NCC2CCCC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300000716950	1	53	0.0	-77.05	393.05	10.58	-66.47
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CC1=CC=C(C)C(C(=O)NCC2CCCC[N@@H+](CC3=CC=CC=C3)C2)=C1C(=O)[O-]	REAL300000716951	1	59	0.0	-68.88	437.84	12.79	-56.09
CC1(C)C(C(=O)[O-])C1C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716952	0	56	0.0	-70.83	408.87	11.09	-59.74
CC1(C)C(C(=O)[O-])C1C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716952	1	56	0.0	-72.04	408.91	11.18	-60.86
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O=C([O-])C1CCCC1C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716953	1	56	0.0	-70.26	406.63	11.45	-58.81
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CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716954	1	64	0.0	-67.07	445.60	12.77	-54.30
CCC(C)(CC(=O)[O-])C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716955	0	58	0.0	-73.04	412.77	10.69	-62.35
CCC(C)(CC(=O)[O-])C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716955	1	58	0.0	-72.47	412.24	10.97	-61.50
CC(C)(SCC(=O)[O-])C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716956	0	56	0.0	-79.83	422.29	11.22	-68.61
CC(C)(SCC(=O)[O-])C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716956	1	56	0.0	-80.28	422.35	11.12	-69.16
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O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716957	1	58	0.0	-59.88	412.64	12.23	-47.65
O=C([O-])[C@H]1CCC[C@@H](C(=O)NCC2CCCC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300000716958	0	59	0.0	-83.62	427.95	11.65	-71.97
O=C([O-])[C@H]1CCC[C@@H](C(=O)NCC2CCCC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300000716958	1	59	0.0	-82.69	426.64	11.90	-70.79
CC(C)CC(CC(=O)[O-])C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716959	0	61	0.0	-66.68	443.38	11.64	-55.04
CC(C)CC(CC(=O)[O-])C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716959	1	61	0.0	-70.63	436.96	12.35	-58.28
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716960	0	61	0.0	-71.22	432.08	12.76	-58.46
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716960	1	61	0.0	-71.45	431.64	12.68	-58.77
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716961	0	50	0.0	-64.46	377.00	9.99	-54.47
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716961	1	50	0.0	-78.10	375.65	10.20	-67.90
CC(C)(OCC(=O)[O-])C(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716962	0	56	0.0	-82.98	412.50	10.74	-72.24
CC(C)(OCC(=O)[O-])C(=O)NCC1CCCC[N@@H+](CC2=CC=CC=C2)C1	REAL300000716962	1	56	0.0	-83.38	412.56	10.63	-72.75
O=C([O-])CCCCCCC(=O)NCC1CCCC[N@H+](CC2=CC=CC=C2)C1	REAL300000716963	0	61	0.0	-76.54	453.13	12.66	-63.88
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COC1(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)CCC1	REAL300000720568	0	54	0.0	-54.53	411.09	9.18	-45.35
COC1(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)CCC1	REAL300000720568	1	54	0.0	-55.97	410.05	9.26	-46.71
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CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[NH+]2CCC(C(N)=O)CC2)C=C1	REAL300000720724	0	56	0.0	-92.04	430.21	6.68	-85.36
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CC1(C)C(C(=O)[O-])C1C(=O)NCC1=CC=C(C[NH+]2CCC(C(N)=O)CC2)C=C1	REAL300000720726	0	57	0.0	-92.56	437.48	7.17	-85.39
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NC(=O)C1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300000720729	0	51	0.0	-98.64	404.74	6.11	-92.53
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NC(=O)C1CC[NH+](CC2=CC=C(CNC(=O)CCCCC(=O)[O-])C=C2)CC1	REAL300000720736	0	56	0.0	-88.00	439.11	7.02	-80.98
C[C@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C(F)C=C1F	REAL300000720768	0	46	0.0	-62.67	356.38	9.50	-53.17
COC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC(OC)=C1C	REAL300000720832	0	51	0.0	-65.66	377.49	7.36	-58.30
COCCC(C)CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000720875	0	49	0.0	-64.73	358.33	6.36	-58.37
COCCC(C)CNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000720882	0	57	0.0	-69.24	430.44	9.22	-60.02
COCCC(C)CNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000720882	1	57	0.0	-76.63	432.54	9.71	-66.92
COCCC(C)CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000720883	0	56	0.0	-58.70	426.94	9.60	-49.10
COCCC(C)CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000720883	1	56	0.0	-59.41	425.15	9.63	-49.78
CCN1C=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=N1	REAL300000720907	0	46	0.0	-69.98	350.05	6.75	-63.23
CCN1C=CC(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=N1	REAL300000720915	0	54	0.0	-76.10	418.93	10.19	-65.91
CCN1C=CC(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=N1	REAL300000720915	1	54	0.0	-72.86	422.93	9.37	-63.49
CCN1C=CC(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=N1	REAL300000720917	0	53	0.0	-58.21	418.97	9.96	-48.25
CCN1C=CC(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=N1	REAL300000720917	1	53	0.0	-58.13	418.52	9.95	-48.18
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(C3=C(F)C=CC=C3F)CCC2)CC1	REAL300000720959	0	53	0.0	-78.16	380.67	11.47	-66.69
COC1=CC=C(C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C2=CC=CO2)C=C1	REAL300000722023	0	54	0.0	-65.81	413.68	9.41	-56.40
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC(C)(C)OCC2CC2)CC1	REAL300000722072	0	53	0.0	-59.46	384.05	8.08	-51.38
CC(C)(CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)OCC1CC1	REAL300000722088	0	60	0.0	-58.34	452.98	11.25	-47.09
CC(C)(CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)OCC1CC1	REAL300000722088	1	60	0.0	-58.57	451.19	11.30	-47.27
CCC(CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)CC(F)(F)F	REAL300000722126	0	48	0.0	-62.34	354.16	8.11	-54.23
CN(C)C1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1C(F)(F)F	REAL300000722184	0	51	0.0	-63.63	390.63	9.08	-54.55
CC[C@@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC=C1	REAL300000722233	0	49	0.0	-65.06	353.31	9.42	-55.64
CC[C@@H](NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)C1=CC=CC=C1	REAL300000722244	0	57	0.0	-60.21	424.55	11.90	-48.31
CC[C@@H](NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)C1=CC=CC=C1	REAL300000722244	1	57	0.0	-52.25	425.79	12.95	-39.30
CC[C@@H](NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1=CC=CC=C1	REAL300000722247	0	56	0.0	-55.59	422.42	12.72	-42.87
CC[C@@H](NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=CC=C1	REAL300000722247	1	56	0.0	-52.49	422.40	12.62	-39.87
CC[C@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC=C1	REAL300000722276	0	49	0.0	-58.49	353.24	9.39	-49.10
CC[C@H](NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)C1=CC=CC=C1	REAL300000722287	0	57	0.0	-68.75	430.51	12.06	-56.69
CC[C@H](NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)C1=CC=CC=C1	REAL300000722287	1	57	0.0	-72.44	431.66	12.93	-59.51
CC[C@H](NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1=CC=CC=C1	REAL300000722290	0	56	0.0	-50.40	419.55	12.60	-37.80
CC[C@H](NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=CC=C1	REAL300000722290	1	56	0.0	-56.26	425.49	12.74	-43.52
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCC(C)(C)S(C)(=O)=O)CC1	REAL300000722335	0	51	0.0	-81.74	375.14	4.54	-77.20
CC1=CC=C(Br)C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000722399	0	46	0.0	-60.40	365.60	9.42	-50.98
CC1=CC=CC(C(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000722480	0	49	0.0	-61.35	364.54	9.69	-51.66
CC1=CC=CC(C(C)NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=C1	REAL300000722491	0	57	0.0	-64.51	437.98	12.10	-52.41
CC1=CC=CC(C(C)NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=C1	REAL300000722491	1	57	0.0	-74.10	439.50	13.27	-60.83
CC1=CC=CC(C(C)NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300000722494	0	56	0.0	-59.50	434.20	12.56	-46.94
CC1=CC=CC(C(C)NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300000722494	1	56	0.0	-57.51	433.15	12.87	-44.64
CSC1=CC(C)=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000722532	0	47	0.0	-63.33	358.27	9.74	-53.59
CSC1=CC(C)=CC=C1NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000722552	0	54	0.0	-58.38	425.01	12.98	-45.40
CSC1=CC(C)=CC=C1NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000722552	1	54	0.0	-54.62	424.91	12.96	-41.66
CC1CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(C)O1	REAL300000722578	0	50	0.0	-66.38	356.56	6.47	-59.91
CC1CC(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)C(C)O1	REAL300000722586	0	58	0.0	-74.88	438.32	10.11	-64.77
CC1CC(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)C(C)O1	REAL300000722586	1	58	0.0	-71.79	431.04	9.24	-62.55
CC1CC(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C(C)O1	REAL300000722588	0	57	0.0	-58.54	430.14	10.05	-48.49
CC1CC(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C(C)O1	REAL300000722588	1	57	0.0	-59.37	426.50	9.83	-49.54
CC(CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)CC(F)(F)F	REAL300000722617	0	45	0.0	-62.67	340.81	7.68	-54.99
CC(CNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)CC(F)(F)F	REAL300000722630	0	53	0.0	-66.00	412.75	10.52	-55.48
CC(CNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)CC(F)(F)F	REAL300000722630	1	53	0.0	-72.87	414.85	11.20	-61.67
CC(CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300000722633	0	52	0.0	-56.15	409.24	10.90	-45.25
CC(CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300000722633	1	52	0.0	-55.92	408.81	10.89	-45.03
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC1(C(=O)[O-])CCCC1	REAL300000722641	0	60	0.0	-83.94	453.90	11.06	-72.88
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC1(C(=O)[O-])CCCC1	REAL300000722641	1	60	0.0	-81.71	453.62	11.01	-70.70
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300000722642	0	59	0.0	-78.11	441.77	9.58	-68.53
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300000722642	1	59	0.0	-78.55	440.97	9.62	-68.93
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000722643	0	58	0.0	-80.09	448.58	10.36	-69.73
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000722643	1	58	0.0	-83.20	444.77	11.07	-72.13
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CCC(=O)[O-]	REAL300000722644	0	50	0.0	-71.02	397.90	7.97	-63.05
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CCC(=O)[O-]	REAL300000722644	1	50	0.0	-69.57	397.77	7.97	-61.60
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CSCC(=O)[O-]	REAL300000722645	0	51	0.0	-80.35	420.76	8.55	-71.80
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CSCC(=O)[O-]	REAL300000722645	1	51	0.0	-80.73	420.19	8.54	-72.19
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC(CC)(CC)C(=O)[O-]	REAL300000722646	0	62	0.0	-83.84	460.90	10.64	-73.20
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC(CC)(CC)C(=O)[O-]	REAL300000722646	1	62	0.0	-76.75	460.34	10.64	-66.11
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC(C)(C)C(=O)[O-]	REAL300000722647	0	56	0.0	-71.07	429.16	9.07	-62.00
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC(C)(C)C(=O)[O-]	REAL300000722647	1	56	0.0	-71.24	428.36	9.11	-62.13
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000722648	0	58	0.0	-44.35	441.24	10.22	-34.13
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000722648	1	58	0.0	-42.57	441.57	10.21	-32.36
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000722649	0	58	0.0	-80.09	448.58	10.36	-69.73
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000722649	1	58	0.0	-83.20	444.77	11.07	-72.13
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CCC(C(=O)[O-])O1	REAL300000722650	0	55	0.0	-82.37	434.34	9.14	-73.23
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CCC(C(=O)[O-])O1	REAL300000722650	1	55	0.0	-87.69	433.71	9.06	-78.63
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000722651	0	60	0.0	-63.85	454.53	10.31	-53.54
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000722651	1	60	0.0	-63.67	454.30	10.26	-53.41
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C(C)OC(C)C(=O)[O-]	REAL300000722652	0	57	0.0	-84.84	447.62	9.41	-75.43
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C(C)OC(C)C(=O)[O-]	REAL300000722652	1	57	0.0	-84.94	451.36	9.46	-75.48
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000722653	0	58	0.0	-76.29	441.69	8.55	-67.74
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000722653	1	58	0.0	-75.76	442.35	8.48	-67.28
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC1(C(=O)[O-])CCC1	REAL300000722654	0	57	0.0	-84.40	437.67	10.55	-73.85
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC1(C(=O)[O-])CCC1	REAL300000722654	1	57	0.0	-84.62	439.92	9.75	-74.87
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C(C)SC(C)C(=O)[O-]	REAL300000722655	0	57	0.0	-65.99	460.65	9.83	-56.16
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C(C)SC(C)C(=O)[O-]	REAL300000722655	1	57	0.0	-84.77	456.70	9.70	-75.07
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000722656	0	58	0.0	-56.39	447.54	10.96	-45.43
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000722656	1	58	0.0	-50.91	448.11	10.98	-39.93
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC(C)CC(=O)[O-]	REAL300000722657	0	56	0.0	-79.82	432.01	9.21	-70.61
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)CC(C)CC(=O)[O-]	REAL300000722657	1	56	0.0	-78.31	432.34	9.24	-69.07
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000722658	0	60	0.0	-77.20	448.17	10.21	-66.99
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000722658	1	60	0.0	-77.68	447.46	10.18	-67.50
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CC(C(=O)[O-])C1	REAL300000722659	0	54	0.0	-80.42	423.94	9.13	-71.29
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CC(C(=O)[O-])C1	REAL300000722659	1	54	0.0	-83.77	423.91	9.18	-74.59
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1C(C(=O)[O-])C1(C)C	REAL300000722660	0	57	0.0	-67.72	442.25	9.91	-57.81
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1C(C(=O)[O-])C1(C)C	REAL300000722660	1	57	0.0	-62.26	443.66	9.90	-52.36
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CCCC1C(=O)[O-]	REAL300000722661	0	57	0.0	-74.46	436.91	10.01	-64.45
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C1CCCC1C(=O)[O-]	REAL300000722661	1	57	0.0	-81.66	439.19	9.64	-72.02
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C(C)(CC)CC(=O)[O-]	REAL300000722662	0	59	0.0	-74.89	442.88	9.41	-65.48
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C(C)(CC)CC(=O)[O-]	REAL300000722662	1	59	0.0	-75.12	442.28	9.42	-65.70
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000722663	0	57	0.0	-83.75	453.39	9.70	-74.05
CCO[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000722663	1	57	0.0	-82.15	452.92	9.67	-72.48
CCO[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000722664	0	59	0.0	-45.39	444.74	10.70	-34.69
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CC(CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727284	1	55	0.0	-46.32	391.20	7.84	-38.48
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COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC(C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)C=C1	REAL300000727289	1	59	0.0	-73.96	438.48	7.80	-66.16
CC(CNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727290	1	55	0.0	-67.78	434.04	9.38	-58.40
CC(CNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727290	1	55	0.0	-70.37	425.69	9.02	-61.35
CC(CNC(=O)CC1(C(=O)[O-])CCC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727291	1	50	0.0	-72.36	363.10	7.36	-65.00
CC(CNC(=O)CC1(C(=O)[O-])CCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727291	1	50	0.0	-71.81	356.88	7.45	-64.36
CC(CNC(=O)C1=C(C(=O)[O-])CCCC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727293	1	51	0.0	-50.45	375.69	8.21	-42.24
CC(CNC(=O)C1=C(C(=O)[O-])CCCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727293	1	51	0.0	-81.63	363.51	8.43	-73.20
CC(CNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727294	1	60	0.0	-76.52	428.36	10.08	-66.44
CC(CNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727294	1	60	0.0	-72.29	425.02	10.07	-62.22
CC(CNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727295	1	47	0.0	-67.56	371.50	8.20	-59.36
CC(CNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727295	1	47	0.0	-63.67	363.30	7.87	-55.80
CC(CC(=O)[O-])CC(=O)NCC(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727296	1	49	0.0	-75.28	358.17	6.10	-69.18
CC(CC(=O)[O-])CC(=O)NCC(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727296	1	49	0.0	-74.24	354.49	6.01	-68.23
CC(CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727297	1	53	0.0	-73.22	374.11	7.00	-66.22
CC(CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727297	1	53	0.0	-73.32	372.29	7.08	-66.24
CC1=CC=C(C)C(C(=O)NCC(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)=C1C(=O)[O-]	REAL300000727298	1	53	0.0	-62.55	396.46	8.56	-53.99
CC1=CC=C(C)C(C(=O)NCC(C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)=C1C(=O)[O-]	REAL300000727298	1	53	0.0	-62.32	390.76	8.13	-54.19
CC(CNC(=O)C1C(C(=O)[O-])C1(C)C)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727299	1	50	0.0	-57.74	368.27	6.74	-51.00
CC(CNC(=O)C1C(C(=O)[O-])C1(C)C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727299	1	50	0.0	-62.19	365.82	6.73	-55.46
CC(CNC(=O)C1CCCC1C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727300	1	50	0.0	-74.19	367.42	6.90	-67.29
CC(CNC(=O)C1CCCC1C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727300	1	50	0.0	-73.46	358.01	6.66	-66.80
CC(CNC(=O)C(C)(CC(=O)[O-])C1=CSC=C1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727301	1	53	0.0	-65.07	399.94	8.56	-56.51
CC(CNC(=O)C(C)(CC(=O)[O-])C1=CSC=C1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727301	1	53	0.0	-61.98	390.82	8.06	-53.92
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727302	1	58	0.0	-59.32	403.55	8.42	-50.90
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727302	1	58	0.0	-47.13	377.61	7.79	-39.34
CCC(CC(=O)[O-])(C(=O)NCC(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1)C1=CC=C(C)C=C1	REAL300000727303	1	62	0.0	-62.27	442.65	10.59	-51.68
CCC(CC(=O)[O-])(C(=O)NCC(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C1=CC=C(C)C=C1	REAL300000727303	1	62	0.0	-61.67	436.97	10.04	-51.63
CC(CNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727304	1	56	0.0	-61.49	413.50	9.48	-52.01
CC(CNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727304	1	56	0.0	-65.28	405.65	9.08	-56.20
CCC(C)(CC(=O)[O-])C(=O)NCC(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727305	1	52	0.0	-68.95	370.58	6.67	-62.28
CCC(C)(CC(=O)[O-])C(=O)NCC(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727305	1	52	0.0	-69.11	362.56	6.34	-62.77
CC(CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)N1C[C@@H](C)O[C@@H](C)C1	REAL300000727306	0	58	0.0	-62.89	410.62	6.24	-56.65
CC(CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727308	1	52	0.0	-47.29	375.56	7.71	-39.58
CC(CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727308	1	52	0.0	-50.07	366.62	7.47	-42.60
CC(CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727309	1	57	0.0	-72.78	417.13	9.74	-63.04
CC(CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727309	1	57	0.0	-69.12	413.18	10.22	-58.90
CC(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727310	1	54	0.0	-82.78	404.48	9.77	-73.01
CC(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727310	1	54	0.0	-83.21	398.12	9.82	-73.39
CC(CNC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727311	1	53	0.0	-78.06	386.59	7.52	-70.54
CC(CNC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727311	1	53	0.0	-80.77	381.96	7.27	-73.50
CC(CNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727312	1	54	0.0	-64.68	409.11	9.12	-55.56
CC(CNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727312	1	54	0.0	-77.93	407.91	8.84	-69.09
CC(CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727313	1	50	0.0	-65.10	386.23	7.96	-57.14
CC(CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727313	1	50	0.0	-68.65	379.65	7.52	-61.13
CC(C)CC(CC(=O)[O-])C(=O)NCC(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727314	1	55	0.0	-43.38	397.18	7.65	-35.73
CC(C)CC(CC(=O)[O-])C(=O)NCC(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727314	1	55	0.0	-65.23	390.67	7.29	-57.94
CC(CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727315	1	55	0.0	-56.51	388.62	7.78	-48.73
CC(CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727315	1	55	0.0	-61.35	384.83	7.72	-53.63
CC1=CC=C(C(CC(=O)NCC(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)C(=O)[O-])C=C1	REAL300000727316	1	56	0.0	-67.27	416.37	9.81	-57.46
CC1=CC=C(C(CC(=O)NCC(C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)C(=O)[O-])C=C1	REAL300000727316	1	56	0.0	-71.38	414.29	9.62	-61.76
CC(CNC(=O)CCCCCCC(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727319	1	55	0.0	-74.89	411.76	8.32	-66.57
CC(CNC(=O)CCCCCCC(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727319	1	55	0.0	-74.65	402.00	7.93	-66.72
CCC1CC(C(=O)[O-])C(C(=O)NCC(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)C1	REAL300000727320	1	56	0.0	-50.98	404.85	8.62	-42.36
CCC1CC(C(=O)[O-])C(C(=O)NCC(C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)C1	REAL300000727320	1	56	0.0	-55.59	401.02	8.48	-47.11
CC(CNC(=O)CCCCCC(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727321	1	52	0.0	-77.30	390.26	7.53	-69.77
CC(CNC(=O)CCCCCC(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727321	1	52	0.0	-77.00	380.50	7.15	-69.85
CC(CNC(=O)CC1(CC(=O)[O-])CC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727322	1	50	0.0	-64.03	368.83	7.06	-56.97
CC(CNC(=O)CC1(CC(=O)[O-])CC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727322	1	50	0.0	-63.80	365.86	6.79	-57.01
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727323	1	52	0.0	-62.75	382.35	5.59	-57.16
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727323	1	52	0.0	-62.54	377.33	5.46	-57.08
CC(CNC(=O)C1=C(C(=O)[O-])CCCCC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727324	1	54	0.0	-50.35	391.23	8.20	-42.15
CC(CNC(=O)C1=C(C(=O)[O-])CCCCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727324	1	54	0.0	-81.65	385.69	8.94	-72.71
CC(CNC(=O)C1=C(C(=O)[O-])CCC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727326	1	48	0.0	-82.70	361.27	7.05	-75.65
CC(CNC(=O)C1=C(C(=O)[O-])CCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727326	1	48	0.0	-82.49	351.44	6.65	-75.84
CC(CNC(=O)C12CC1(C(=O)[O-])CCC2)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727327	1	51	0.0	-81.31	371.52	8.00	-73.31
CC(CNC(=O)C12CC1(C(=O)[O-])CCC2)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727327	1	51	0.0	-79.54	369.19	8.07	-71.47
CC(CNC(=O)C1C2CCC(CC2)C1C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727328	1	57	0.0	-66.71	392.83	8.66	-58.05
CC(CNC(=O)C1C2CCC(CC2)C1C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727328	1	57	0.0	-49.70	389.24	7.94	-41.76
CC(CNC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727329	1	56	0.0	-72.44	387.95	8.40	-64.04
CC(CNC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727329	1	56	0.0	-75.00	381.60	8.42	-66.58
CC(CNC(=O)CC(C(=O)[O-])C1CCCCC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727330	1	59	0.0	-72.94	417.58	8.74	-64.20
CC(CNC(=O)CC(C(=O)[O-])C1CCCCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727330	1	59	0.0	-74.70	417.44	8.81	-65.89
CC(CNC(=O)CCCCC(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727331	1	49	0.0	-71.69	368.76	6.75	-64.94
CC(CNC(=O)CCCCC(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727331	1	49	0.0	-71.52	359.00	6.37	-65.15
CC(CNC(=O)C1=C(C(=O)[O-])CCCCCC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727332	1	57	0.0	-80.85	397.12	9.84	-71.01
CC(CNC(=O)C1=C(C(=O)[O-])CCCCCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727332	1	57	0.0	-80.32	393.29	9.51	-70.81
CC(CNC(=O)CC(CC1=CC=CC=C1)C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727333	1	56	0.0	-76.26	422.19	9.51	-66.75
CC(CNC(=O)CC(CC1=CC=CC=C1)C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727333	1	56	0.0	-75.89	416.93	9.81	-66.08
CC(CNC(=O)C(CC(=O)[O-])CC1=CC=C(Cl)C=C1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727334	1	56	0.0	-44.34	433.47	9.78	-34.56
CC(CNC(=O)C(CC(=O)[O-])CC1=CC=C(Cl)C=C1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727334	1	56	0.0	-58.67	423.44	10.07	-48.60
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC(C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)C=C1	REAL300000727335	1	57	0.0	-62.56	427.53	7.84	-54.72
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC(C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)C=C1	REAL300000727335	1	57	0.0	-64.20	418.57	7.55	-56.65
CC(CNC(=O)C(CC(=O)[O-])C1=CC=C(Cl)C=C1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727336	1	53	0.0	-60.11	412.59	8.73	-51.38
CC(CNC(=O)C(CC(=O)[O-])C1=CC=C(Cl)C=C1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300000727336	1	53	0.0	-61.32	405.82	8.77	-52.55
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC(C)(C(=O)[O-])C2=CC=CC=C2)C1	REAL300000727337	0	49	0.0	-75.62	369.97	9.65	-65.97
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CCCCCC2)C1	REAL300000727338	0	52	0.0	-82.74	362.06	8.75	-73.99
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC(C(=O)[O-])C2=CC=CC=C2)C1	REAL300000727339	0	46	0.0	-75.27	361.70	9.02	-66.25
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC2(CC(=O)[O-])CCCCC2)C1	REAL300000727340	0	52	0.0	-79.30	366.11	8.46	-70.84
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CC3=CC=CC=C3C2)C1	REAL300000727341	0	50	0.0	-78.90	382.74	10.44	-68.46
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(C)(CC(=O)[O-])C2CCCCC2)C1	REAL300000727342	0	55	0.0	-64.28	383.91	9.11	-55.17
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C2C3C=CC(CC3)C2C(=O)[O-])C1	REAL300000727343	0	48	0.0	-70.00	353.76	8.50	-61.50
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC(C)(C(=O)[O-])C2=CC=C(Cl)C=C2)C1	REAL300000727344	0	49	0.0	-72.41	386.64	10.20	-62.21
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC(C)(C(=O)[O-])C2=CC=C(Cl)C(Cl)=C2)C1	REAL300000727345	0	49	0.0	-67.29	399.97	10.70	-56.59
COC1=CC=C(N(CC(=O)[O-])CC(=O)NC[C@H]2C[C@@H]([NH+](C)C)C2)C=C1	REAL300000727346	0	52	0.0	-73.69	408.65	8.24	-65.45
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CN(CC(=O)[O-])C2=CC=C(Cl)C=C2)C1	REAL300000727347	0	48	0.0	-70.08	395.87	9.46	-60.62
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CCCC3=CC=CC=C32)C1	REAL300000727348	0	53	0.0	-77.30	388.57	10.75	-66.55
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C2=CC(F)=C(F)C=C2C(=O)[O-])C1	REAL300000727349	0	40	0.0	-67.87	333.48	8.23	-59.64
CC1=CC=C(C)C(C(=O)NC[C@@H]2C[C@H]([NH+](C)C)C2)=C1C(=O)[O-]	REAL300000727350	0	46	0.0	-71.52	365.99	8.45	-63.07
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(C)(CC(=O)[O-])C2=CSC=C2)C1	REAL300000727351	0	46	0.0	-72.58	361.04	8.42	-64.16
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(CC(=O)[O-])C2=C(F)C=CC=C2Cl)C1	REAL300000727352	0	46	0.0	-68.12	372.02	8.90	-59.22
CCC(CC(=O)[O-])(C(=O)NC[C@H]1C[C@@H]([NH+](C)C)C1)C1=CC=C(C)C=C1	REAL300000727353	0	55	0.0	-67.82	403.65	10.53	-57.29
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(C)(CC(=O)[O-])C2=CC=C(F)C=C2)C1	REAL300000727354	0	49	0.0	-71.74	375.58	9.45	-62.29
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CCC3=CC=CC=C32)C1	REAL300000727356	0	50	0.0	-78.55	383.58	10.18	-68.37
C[NH+](C)[C@H]1C[C@@H](CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C2=CC=CC=C2)C1	REAL300000727357	0	47	0.0	-75.27	373.48	9.25	-66.02
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C2(C3=CC=CC=C3)CC2C(=O)[O-])C1	REAL300000727358	0	47	0.0	-60.72	366.20	9.37	-51.35
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CC(F)(F)C2(F)F)C1	REAL300000727359	0	43	0.0	-74.64	346.80	8.00	-66.64
C[NH+](C)[C@H]1C[C@@H](CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C(=O)[O-])C1	REAL300000727360	0	48	0.0	-76.57	352.35	8.43	-68.14
CC1=CC=C(C(CC(=O)NC[C@@H]2C[C@H]([NH+](C)C)C2)C(=O)[O-])C=C1	REAL300000727361	0	49	0.0	-73.11	380.22	10.22	-62.89
CC1=C(C(=O)[O-])C(C(=O)NC[C@@H]2C[C@H]([NH+](C)C)C2)=C(C)S1	REAL300000727362	0	43	0.0	-68.99	353.42	7.55	-61.44
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C2C3CCC(CC3)C2C(=O)[O-])C1	REAL300000727364	0	50	0.0	-61.46	354.01	8.86	-52.60
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC(C(=O)[O-])C2CCCCC2)C1	REAL300000727366	0	52	0.0	-78.31	384.58	9.30	-69.01
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(CC(=O)[O-])C2=CC=C(Cl)C=C2Cl)C1	REAL300000727367	0	46	0.0	-63.55	387.94	9.49	-54.06
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C2=C(C(=O)[O-])CCCCCC2)C1	REAL300000727368	0	50	0.0	-87.28	358.70	9.88	-77.40
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300000727369	0	49	0.0	-81.71	385.68	9.90	-71.81
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(CC(=O)[O-])CC2=CC=C(Cl)C=C2)C1	REAL300000727370	0	49	0.0	-64.76	393.39	10.45	-54.31
COC1=CC=C(C(CC(=O)[O-])C(=O)NC[C@H]2C[C@@H]([NH+](C)C)C2)C=C1	REAL300000727371	0	50	0.0	-67.59	389.11	7.93	-59.66
C[NH+](C)[C@H]1C[C@@H](CNC(=O)C(CC(=O)[O-])C2=CC=C(Cl)C=C2)C1	REAL300000727372	0	46	0.0	-68.73	379.92	9.08	-59.65
C=CCCCCCNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000727391	0	57	0.0	-74.19	439.07	12.16	-62.03
C=CCCCCCNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000727391	1	57	0.0	-67.04	437.09	11.66	-55.38
C=CCCCCCNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000727392	0	56	0.0	-57.00	431.10	12.06	-44.94
C=CCCCCCNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000727392	1	56	0.0	-57.63	431.68	12.08	-45.55
CC1=CN=C(CCNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(C)=C1	REAL300000727428	0	51	0.0	-63.64	380.66	8.32	-55.32
CC1=CN=C(CCNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C(C)=C1	REAL300000727448	0	58	0.0	-63.03	448.67	11.47	-51.56
CC1=CN=C(CCNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C(C)=C1	REAL300000727448	1	58	0.0	-59.35	449.13	11.51	-47.84
CC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1Cl	REAL300000727477	0	43	0.0	-62.14	335.26	9.03	-53.11
CC1=CC(NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=CC=C1Cl	REAL300000727490	0	51	0.0	-64.53	408.07	11.94	-52.59
CC1=CC(NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=CC=C1Cl	REAL300000727490	1	51	0.0	-75.50	409.86	12.62	-62.88
CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1Cl	REAL300000727493	0	50	0.0	-56.29	404.15	12.29	-44.00
CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1Cl	REAL300000727493	1	50	0.0	-59.68	403.70	12.00	-47.68
CC(C)CCOC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1F	REAL300000727535	0	56	0.0	-64.47	417.95	10.32	-54.15
COC1=C(C)C=CC=C1CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000727594	0	50	0.0	-62.25	375.54	8.31	-53.94
COC1=C(C)C=CC=C1CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000727614	0	57	0.0	-57.51	442.12	11.43	-46.08
COC1=C(C)C=CC=C1CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000727614	1	57	0.0	-58.42	439.65	11.95	-46.47
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=NN(C(C)(C)C)N=N2)CC1	REAL300000727652	0	50	0.0	-67.09	379.33	5.93	-61.16
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1CCC(F)(F)CC1	REAL300000727715	0	52	0.0	-68.39	376.63	9.46	-58.93
COCC1(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)CC1	REAL300000727763	0	55	0.0	-79.14	425.51	9.19	-69.95
COCC1(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)CC1	REAL300000727763	1	55	0.0	-75.98	421.23	9.82	-66.16
COCC1(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300000727764	0	54	0.0	-60.17	418.15	9.58	-50.59
COCC1(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300000727764	1	54	0.0	-63.20	420.03	9.25	-53.95
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCCC2=C(Cl)C=CC=C2Cl)CC1	REAL300000727802	0	49	0.0	-64.06	397.07	10.57	-53.49
COC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC(Cl)=C1OC	REAL300000727865	0	48	0.0	-66.75	378.72	7.83	-58.92
COC(=O)C1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1Cl	REAL300000727931	0	46	0.0	-65.46	365.93	9.01	-56.45
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CC(C3CCCCC3)C2)CC1	REAL300000728020	0	56	0.0	-64.34	395.96	10.49	-53.85
O=C([O-])C1(CC(=O)NC2CC(C3CCCCC3)C2)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000728040	0	63	0.0	-56.67	464.91	13.66	-43.01
O=C([O-])C1(CC(=O)NC2CC(C3CCCCC3)C2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000728040	1	63	0.0	-56.79	464.54	13.30	-43.49
C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@H]2C[C@H](OC(C)(C)C)C2)CC1	REAL300000728069	0	53	0.0	-65.16	383.18	7.72	-57.44
CC(C)(C)O[C@H]1C[C@H](NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300000728085	0	60	0.0	-58.02	451.97	10.95	-47.07
CC(C)(C)O[C@H]1C[C@H](NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300000728085	1	60	0.0	-64.38	451.01	10.56	-53.82
CC(C)CCOC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(F)=C1	REAL300000728127	0	56	0.0	-62.12	416.47	10.38	-51.74
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCC3=CC=CC=C3NC2=O)CC1	REAL300000728213	0	51	0.0	-58.87	372.27	7.74	-51.13
C[C@@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CN=NN1C	REAL300000728262	0	45	0.0	-68.15	339.14	5.31	-62.84
C[C@@H](NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)C1=CN=NN1C	REAL300000728270	0	53	0.0	-64.47	413.18	7.75	-56.72
C[C@@H](NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)C1=CN=NN1C	REAL300000728270	1	53	0.0	-56.98	408.83	8.59	-48.39
C[C@@H](NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1=CN=NN1C	REAL300000728272	0	52	0.0	-56.99	408.60	8.55	-48.44
C[C@@H](NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1=CN=NN1C	REAL300000728272	1	52	0.0	-57.72	402.99	8.46	-49.26
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCCC2CC2(Cl)Cl)CC1	REAL300000728318	0	46	0.0	-66.57	371.79	9.32	-57.25
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCC2=CC=C3OC(F)(F)OC3=C2)CC1	REAL300000728382	0	49	0.0	-65.99	386.76	8.08	-57.91
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC(=O)N3C=CC=CC3=N2)CC1	REAL300000728449	0	48	0.0	-75.39	370.85	7.94	-67.45
CSC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1C	REAL300000728511	0	47	0.0	-63.42	358.49	9.52	-53.90
CSC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1C	REAL300000728531	0	54	0.0	-57.26	427.38	12.78	-44.48
CSC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1C	REAL300000728531	1	54	0.0	-61.84	426.66	12.49	-49.35
CN1C(=O)C=CC2=C1CCCC2NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000728577	0	53	0.0	-65.28	372.91	8.07	-57.21
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCC2(O)CCCOC2)CC1	REAL300000728631	0	51	0.0	-67.07	365.44	3.95	-63.12
O=C([O-])C1(CC(=O)NCCC2(O)CCCOC2)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000728649	0	58	0.0	-57.98	431.09	7.15	-50.83
O=C([O-])C1(CC(=O)NCCC2(O)CCCOC2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000728649	1	58	0.0	-59.60	432.58	7.17	-52.43
CCC1=CC=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000728678	0	49	0.0	-63.93	368.85	9.59	-54.34
CCC1=CC=CC(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=C1	REAL300000728689	0	57	0.0	-71.82	437.41	13.07	-58.75
CCC1=CC=CC(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=C1	REAL300000728689	1	57	0.0	-66.32	441.39	12.25	-54.07
CCC1=CC=CC(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300000728692	0	56	0.0	-54.50	434.19	12.84	-41.66
CCC1=CC=CC(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300000728692	1	56	0.0	-56.04	437.01	12.83	-43.21
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2CCC(C3=CC=CC=C3)O2)CC1	REAL300000728738	0	54	0.0	-67.51	403.03	9.31	-58.20
O=C(CC1(C(=O)[O-])CCCC1)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728769	0	54	0.0	-76.81	415.21	12.12	-64.69
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728770	0	53	0.0	-71.72	403.16	10.81	-60.91
O=C([O-])C(CC(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1)C1=CC=CC=C1	REAL300000728771	0	54	0.0	-74.64	432.02	13.38	-61.26
O=C([O-])C1(CC(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)CCCCC1	REAL300000728772	0	57	0.0	-76.87	425.46	12.50	-64.37
O=C([O-])C1CC=CCC1C(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728773	0	52	0.0	-78.34	409.08	11.52	-66.82
O=C([O-])CCC(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728774	0	44	0.0	-69.11	359.31	9.20	-59.91
O=C([O-])CC1(CC(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)CCCC1	REAL300000728775	0	57	0.0	-68.29	429.12	12.07	-56.22
O=C([O-])CSCC(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728776	0	45	0.0	-73.83	382.17	9.78	-64.05
CCC(CC)(CC(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300000728777	0	56	0.0	-75.32	422.30	11.80	-63.52
CC(C)(CC(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300000728778	0	50	0.0	-69.33	389.97	10.30	-59.03
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728779	0	52	0.0	-65.09	403.65	11.40	-53.69
O=C([O-])C1CC=CCC1C(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728780	0	52	0.0	-78.34	409.08	11.52	-66.82
O=C([O-])C1CCC(C(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)O1	REAL300000728781	0	49	0.0	-90.36	396.12	10.22	-80.14
O=C([O-])CC1(CC(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)CCC1	REAL300000728782	0	54	0.0	-71.39	415.99	11.46	-59.93
CC(OC(C)C(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300000728783	0	51	0.0	-77.46	413.78	10.59	-66.87
O=C(CC1(C(=O)[O-])CCOC1)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728784	0	52	0.0	-75.45	403.94	9.68	-65.77
O=C([O-])C1(CC(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)CCC1	REAL300000728785	0	51	0.0	-85.43	399.33	11.67	-73.76
CC(SC(C)C(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300000728786	0	51	0.0	-85.00	418.81	10.96	-74.04
O=C([O-])C1=C(C(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)CCCC1	REAL300000728787	0	52	0.0	-95.86	406.86	12.70	-83.16
CC(CC(=O)[O-])CC(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728788	0	50	0.0	-73.77	393.41	10.43	-63.34
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728789	0	54	0.0	-75.86	409.21	11.37	-64.49
O=C([O-])C1CC(C(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)C1	REAL300000728790	0	48	0.0	-76.69	386.49	10.43	-66.26
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O=C([O-])C1(CC(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)CC1	REAL300000728806	0	48	0.0	-78.24	383.72	11.25	-66.99
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O=C([O-])C1=C(C(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)CCCCC1	REAL300000728808	0	55	0.0	-95.97	423.00	13.19	-82.78
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O=C([O-])C1=C(C(=O)NC2=CC=C(SCC[NH+]3CCCC3)C=C2)CCC1	REAL300000728810	0	49	0.0	-74.16	396.80	10.87	-63.29
O=C([O-])C12CC1(C(=O)NC1=CC=C(SCC[NH+]3CCCC3)C=C1)CCC2	REAL300000728811	0	52	0.0	-83.40	409.67	11.51	-71.89
O=C([O-])[C@H]1CCCCC[C@H]1C(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728812	0	57	0.0	-76.72	422.92	12.58	-64.14
O=C([O-])CCCCC(=O)NC1=CC=C(SCC[NH+]2CCCC2)C=C1	REAL300000728813	0	50	0.0	-72.68	402.31	10.77	-61.91
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC=C2SC2=NC=CC=N2)CC1	REAL300000728855	0	49	0.0	-62.51	387.02	9.45	-53.06
COC(=O)C1=CC=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1OC	REAL300000728920	0	50	0.0	-65.58	380.30	8.45	-57.13
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C3CCCCCC3=C2)CC1	REAL300000728988	0	53	0.0	-63.57	376.37	10.94	-52.63
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=C3SC=CC3=CC=C2)CC1	REAL300000729054	0	46	0.0	-67.62	362.21	9.49	-58.13
CC[C@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC=C1F	REAL300000729114	0	49	0.0	-69.03	370.71	10.28	-58.75
CC[C@H](NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1=CC=CC=C1F	REAL300000729134	0	56	0.0	-61.54	436.03	13.57	-47.97
CC[C@H](NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=CC=C1F	REAL300000729134	1	56	0.0	-58.69	438.97	13.65	-45.04
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(C3=CC=CC=C3F)CCC2)CC1	REAL300000729268	0	53	0.0	-71.55	391.83	10.59	-60.96
CC(C)C[N@H+](C)CCCNC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000729337	0	54	0.0	-79.24	402.92	10.53	-68.71
CC(C)C[N@@H+](C)CCCNC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000729337	1	54	0.0	-76.76	399.03	10.60	-66.16
CC(C)C[N@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000729338	0	57	0.0	-79.84	389.22	10.01	-69.83
CC(C)C[N@@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000729338	1	57	0.0	-79.38	389.83	10.00	-69.38
CC(C)C[N@H+](C)CCCNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000729339	0	51	0.0	-73.17	387.66	10.51	-62.66
CC(C)C[N@@H+](C)CCCNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000729339	1	51	0.0	-76.68	390.75	9.95	-66.73
CC(C)C[N@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000729340	0	54	0.0	-77.54	382.61	9.58	-67.96
CC(C)C[N@@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000729340	1	54	0.0	-78.67	382.82	9.57	-69.10
CC(C)C[N@H+](C)CCCNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000729341	0	57	0.0	-66.38	394.80	9.39	-56.99
CC(C)C[N@@H+](C)CCCNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000729341	1	57	0.0	-65.55	395.11	9.39	-56.16
CC(C)C[N@H+](C)CCCNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000729342	0	54	0.0	-68.76	385.32	8.97	-59.79
CC(C)C[N@@H+](C)CCCNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000729342	1	54	0.0	-65.72	386.05	8.98	-56.74
CCC(CC)(CC(=O)NCCC[N@H+](C)CC(C)C)C(=O)[O-]	REAL300000729343	0	53	0.0	-78.12	379.15	8.93	-69.19
CCC(CC)(CC(=O)NCCC[N@@H+](C)CC(C)C)C(=O)[O-]	REAL300000729343	1	53	0.0	-77.06	379.45	8.87	-68.19
CC(C)C[N@H+](C)CCCNC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000729344	0	55	0.0	-77.06	411.86	11.35	-65.71
CC(C)C[N@@H+](C)CCCNC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000729344	1	55	0.0	-77.64	411.87	11.35	-66.29
CC(C)C[N@H+](C)CCCNC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000729345	0	60	0.0	-68.94	415.51	10.45	-58.49
CC(C)C[N@@H+](C)CCCNC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000729345	1	60	0.0	-68.60	415.71	10.42	-58.18
CC(C)C[N@H+](C)CCCNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000729346	0	53	0.0	-57.25	384.20	9.21	-48.04
CC(C)C[N@@H+](C)CCCNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000729346	1	53	0.0	-57.10	384.39	9.20	-47.90
CC(C)C[N@H+](C)CCCNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000729347	0	54	0.0	-76.00	419.47	11.06	-64.94
CC(C)C[N@@H+](C)CCCNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000729347	1	54	0.0	-72.45	413.93	11.14	-61.31
CC(C)C[N@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000729348	0	49	0.0	-77.27	360.55	6.70	-70.57
CC(C)C[N@@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000729348	1	49	0.0	-76.24	360.35	6.71	-69.53
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCCC[N@H+](C)CC(C)C)C=C1	REAL300000729349	0	57	0.0	-75.91	437.79	9.15	-66.76
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCCC[N@@H+](C)CC(C)C)C=C1	REAL300000729349	1	57	0.0	-75.33	437.59	9.17	-66.16
CC(C)C[N@H+](C)CCCNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000729350	0	53	0.0	-71.81	425.00	10.38	-61.43
CC(C)C[N@@H+](C)CCCNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000729350	1	53	0.0	-71.86	424.80	10.40	-61.46
CC(C)C[N@H+](C)CCCNC(=O)C(C)SC(C)C(=O)[O-]	REAL300000729351	0	48	0.0	-79.93	376.24	7.94	-71.99
CC(C)C[N@@H+](C)CCCNC(=O)C(C)SC(C)C(=O)[O-]	REAL300000729351	1	48	0.0	-79.80	376.11	7.90	-71.90
CC(C)C[N@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000729352	0	58	0.0	-79.89	420.30	11.23	-68.66
CC(C)C[N@@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000729352	1	58	0.0	-80.03	420.47	11.27	-68.76
CC(C)C[N@H+](C)CCCNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000729353	0	45	0.0	-79.32	362.15	9.22	-70.10
CC(C)C[N@@H+](C)CCCNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000729353	1	45	0.0	-79.45	362.34	9.27	-70.18
CC1=CC=C(C)C(C(=O)NCCC[N@@H+](C)CC(C)C)=C1C(=O)[O-]	REAL300000729354	0	51	0.0	-72.64	394.95	9.38	-63.26
CC1=CC=C(C)C(C(=O)NCCC[N@H+](C)CC(C)C)=C1C(=O)[O-]	REAL300000729354	1	51	0.0	-68.22	387.11	9.56	-58.66
CC(C)C[N@H+](C)CCCNC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000729355	0	51	0.0	-68.32	389.88	9.36	-58.96
CC(C)C[N@@H+](C)CCCNC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000729355	1	51	0.0	-68.95	389.88	9.37	-59.58
CC(C)C[N@H+](C)CCCNC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000729356	0	51	0.0	-67.87	401.16	9.81	-58.06
CC(C)C[N@@H+](C)CCCNC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000729356	1	51	0.0	-73.50	404.02	9.85	-63.65
CC(C)C[N@H+](C)CCCNC(=O)C(C)(CC(=O)[O-])CC(C)C	REAL300000729357	0	56	0.0	-68.31	397.06	9.55	-58.76
CC(C)C[N@@H+](C)CCCNC(=O)C(C)(CC(=O)[O-])CC(C)C	REAL300000729357	1	56	0.0	-69.78	397.28	9.54	-60.24
CCC(CC(=O)[O-])(C(=O)NCCC[N@H+](C)CC(C)C)C1=CC=C(C)C=C1	REAL300000729358	0	60	0.0	-69.45	432.63	11.47	-57.98
CCC(CC(=O)[O-])(C(=O)NCCC[N@@H+](C)CC(C)C)C1=CC=C(C)C=C1	REAL300000729358	1	60	0.0	-68.86	432.64	11.48	-57.38
CC(C)C[N@H+](C)CCCNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000729359	0	54	0.0	-68.24	404.55	10.38	-57.86
CC(C)C[N@@H+](C)CCCNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000729359	1	54	0.0	-69.14	404.72	10.37	-58.77
CC(C)C[N@H+](C)CCCNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000729361	0	48	0.0	-79.91	371.62	7.90	-72.01
CC(C)C[N@@H+](C)CCCNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000729361	1	48	0.0	-79.92	371.62	7.90	-72.02
CC(C)C[N@H+](C)CCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000729362	0	50	0.0	-56.76	362.66	8.92	-47.84
CC(C)C[N@@H+](C)CCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000729362	1	50	0.0	-54.95	363.50	9.00	-45.95
CC(C)C[N@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000729363	0	55	0.0	-75.56	412.25	10.60	-64.96
CC(C)C[N@@H+](C)CCCNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000729363	1	55	0.0	-75.85	412.25	10.60	-65.25
CC(C)C[N@H+](C)CCCNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000729364	0	52	0.0	-79.61	399.93	11.01	-68.60
CC(C)C[N@@H+](C)CCCNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000729364	1	52	0.0	-79.19	399.92	11.02	-68.17
CC(C)C[N@H+](C)CCCNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000729365	0	52	0.0	-75.92	400.40	10.04	-65.88
CC(C)C[N@@H+](C)CCCNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000729365	1	52	0.0	-74.77	399.80	9.90	-64.87
CC(C)C[N@H+](C)CCCNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000729366	0	48	0.0	-68.67	380.48	8.16	-60.51
CC(C)C[N@@H+](C)CCCNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000729366	1	48	0.0	-73.42	375.73	8.94	-64.48
CC(C)CC(CC(=O)[O-])C(=O)NCCC[N@H+](C)CC(C)C	REAL300000729367	0	53	0.0	-65.09	388.48	8.75	-56.34
CC(C)CC(CC(=O)[O-])C(=O)NCCC[N@@H+](C)CC(C)C	REAL300000729367	1	53	0.0	-65.33	388.45	8.75	-56.58
CC(C)C[N@H+](C)CCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000729368	0	53	0.0	-72.89	380.90	9.46	-63.43
CC(C)C[N@@H+](C)CCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000729368	1	53	0.0	-73.09	381.49	9.43	-63.66
CC1=CC=C(C(CC(=O)NCCC[N@@H+](C)CC(C)C)C(=O)[O-])C=C1	REAL300000729369	0	54	0.0	-76.16	411.96	10.64	-65.52
CC1=CC=C(C(CC(=O)NCCC[N@H+](C)CC(C)C)C(=O)[O-])C=C1	REAL300000729369	1	54	0.0	-76.42	412.16	10.63	-65.79
CC1=C(C(=O)[O-])C(C(=O)NCCC[N@@H+](C)CC(C)C)=C(C)S1	REAL300000729370	0	48	0.0	-71.49	382.50	8.46	-63.03
CC1=C(C(=O)[O-])C(C(=O)NCCC[N@H+](C)CC(C)C)=C(C)S1	REAL300000729370	1	48	0.0	-69.94	382.31	8.48	-61.46
CC(C)C[N@H+](C)CCCNC(=O)CCCCCCC(=O)[O-]	REAL300000729371	0	53	0.0	-75.94	402.46	9.33	-66.61
CC(C)C[N@@H+](C)CCCNC(=O)CCCCCCC(=O)[O-]	REAL300000729371	1	53	0.0	-76.05	402.67	9.31	-66.74
CCC1CC(C(=O)[O-])C(C(=O)NCCC[N@H+](C)CC(C)C)C1	REAL300000729372	0	54	0.0	-66.64	392.96	9.04	-57.60
CCC1CC(C(=O)[O-])C(C(=O)NCCC[N@@H+](C)CC(C)C)C1	REAL300000729372	1	54	0.0	-60.16	394.53	9.13	-51.03
CC(C)C[N@H+](C)CCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300000729373	0	50	0.0	-69.91	371.47	6.72	-63.19
CC(C)C[N@@H+](C)CCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300000729373	1	50	0.0	-69.09	371.56	6.64	-62.45
CC(C)C[N@H+](C)CCCNC(=O)C1=C(C(=O)[O-])CCCCC1	REAL300000729374	0	52	0.0	-64.47	381.85	9.17	-55.30
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CC(C)(C)[N@@H+]1CCC1CNC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000732947	0	52	0.0	-73.65	372.00	8.92	-64.73
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CC(C)(C)[N@@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000732948	0	55	0.0	-73.02	359.03	8.40	-64.62
CC(C)(C)[N@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000732948	1	55	0.0	-74.25	360.69	9.82	-64.43
CC(C)(C)[N@@H+]1CCC1CNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000732949	0	49	0.0	-65.97	356.92	8.88	-57.09
CC(C)(C)[N@H+]1CCC1CNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000732949	1	49	0.0	-66.79	361.88	10.29	-56.50
CC(C)(C)[N@@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000732950	0	52	0.0	-68.16	351.84	8.10	-60.06
CC(C)(C)[N@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000732950	1	52	0.0	-72.46	356.71	9.39	-63.07
CC(C)(C)[N@@H+]1CCC1CNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000732951	0	55	0.0	-62.04	350.73	8.99	-53.05
CC(C)(C)[N@H+]1CCC1CNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000732951	1	55	0.0	-60.03	363.56	8.77	-51.26
CC(C)(C)[N@@H+]1CCC1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000732952	0	52	0.0	-61.67	355.98	7.37	-54.30
CC(C)(C)[N@H+]1CCC1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000732952	1	52	0.0	-57.96	361.36	8.63	-49.33
CC(C)(C)[N@@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000732953	0	53	0.0	-70.36	379.06	9.82	-60.54
CC(C)(C)[N@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000732953	1	53	0.0	-65.98	383.01	11.20	-54.78
CC(C)(C)[N@@H+]1CCC1CNC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000732954	0	58	0.0	-61.40	385.73	8.92	-52.48
CC(C)(C)[N@H+]1CCC1CNC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000732954	1	58	0.0	-60.44	382.70	8.30	-52.14
CC(C)(C)[N@@H+]1CCC1CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000732955	0	51	0.0	-56.84	355.01	8.71	-48.13
CC(C)(C)[N@H+]1CCC1CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000732955	1	51	0.0	-51.38	354.44	8.98	-42.40
CC(C)(C)[N@@H+]1CCC1CNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000732956	0	52	0.0	-68.37	384.82	9.50	-58.87
CC(C)(C)[N@H+]1CCC1CNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000732956	1	52	0.0	-66.59	387.68	10.98	-55.61
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2CC[N@@H+]2C(C)(C)C)C=C1	REAL300000732957	0	55	0.0	-69.31	411.67	8.96	-60.35
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2CC[N@H+]2C(C)(C)C)C=C1	REAL300000732957	1	55	0.0	-71.30	406.81	7.48	-63.82
CC(C)(C)[N@@H+]1CCC1CNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000732958	0	51	0.0	-67.59	394.02	8.71	-58.88
CC(C)(C)[N@H+]1CCC1CNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000732958	1	51	0.0	-65.79	398.88	10.19	-55.60
CC(SC(C)C(=O)NCC1CC[N@@H+]1C(C)(C)C)C(=O)[O-]	REAL300000732959	0	46	0.0	-61.63	347.75	6.29	-55.34
CC(SC(C)C(=O)NCC1CC[N@H+]1C(C)(C)C)C(=O)[O-]	REAL300000732959	1	46	0.0	-60.41	345.94	6.35	-54.06
CC(C)(C)[N@@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000732960	0	56	0.0	-69.81	389.49	10.01	-59.80
CC(C)(C)[N@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000732960	1	56	0.0	-71.62	394.22	11.43	-60.19
CC(C)(C)[N@@H+]1CCC1CNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000732961	0	43	0.0	-64.84	331.63	7.57	-57.27
CC(C)(C)[N@H+]1CCC1CNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000732961	1	43	0.0	-63.48	331.62	7.44	-56.04
CC1=CC=C(C)C(C(=O)NCC2CC[N@@H+]2C(C)(C)C)=C1C(=O)[O-]	REAL300000732962	0	49	0.0	-63.32	361.13	9.22	-54.10
CC1=CC=C(C)C(C(=O)NCC2CC[N@H+]2C(C)(C)C)=C1C(=O)[O-]	REAL300000732962	1	49	0.0	-68.16	363.42	9.20	-58.96
CC(C)(C)[N@@H+]1CCC1CNC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000732963	0	49	0.0	-61.72	369.94	8.27	-53.45
CC(C)(C)[N@H+]1CCC1CNC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000732963	1	49	0.0	-59.25	361.36	9.11	-50.14
CC(C)(C)[N@@H+]1CCC1CNC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000732964	0	49	0.0	-52.53	366.34	9.74	-42.79
CC(C)(C)[N@H+]1CCC1CNC(=O)C(CC(=O)[O-])C1=C(F)C=CC=C1Cl	REAL300000732964	1	49	0.0	-61.49	371.70	9.55	-51.94
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1CC[N@@H+]1C(C)(C)C	REAL300000732965	0	54	0.0	-38.82	352.07	7.22	-31.60
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1CC[N@H+]1C(C)(C)C	REAL300000732965	1	54	0.0	-63.78	363.00	7.87	-55.91
CCC(CC(=O)[O-])(C(=O)NCC1CC[N@@H+]1C(C)(C)C)C1=CC=C(C)C=C1	REAL300000732966	0	58	0.0	-56.84	406.00	11.17	-45.67
CCC(CC(=O)[O-])(C(=O)NCC1CC[N@H+]1C(C)(C)C)C1=CC=C(C)C=C1	REAL300000732966	1	58	0.0	-64.36	412.97	10.29	-54.07
CC(C)(C)[N@@H+]1CCC1CNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000732967	0	52	0.0	-60.66	374.70	8.58	-52.08
CC(C)(C)[N@H+]1CCC1CNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000732967	1	52	0.0	-59.68	374.57	8.48	-51.20
CC(C)(C)[N@@H+]1CCC1CNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000732969	0	46	0.0	-75.17	341.27	6.23	-68.94
CC(C)(C)[N@H+]1CCC1CNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000732969	1	46	0.0	-74.84	341.17	6.14	-68.70
CC(C)(C)[N@@H+]1CCC1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000732970	0	48	0.0	-61.96	333.50	7.06	-54.90
CC(C)(C)[N@H+]1CCC1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000732970	1	48	0.0	-47.61	333.16	7.25	-40.36
CC(C)(C)[N@@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000732971	0	53	0.0	-69.10	381.95	9.14	-59.96
CC(C)(C)[N@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000732971	1	53	0.0	-67.23	384.46	11.18	-56.05
CC(C)(C)[N@@H+]1CCC1CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000732972	0	50	0.0	-61.19	350.87	9.88	-51.31
CC(C)(C)[N@H+]1CCC1CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000732972	1	50	0.0	-65.32	371.49	8.46	-56.86
CC(C)(C)[N@@H+]1CCC1CNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000732973	0	50	0.0	-66.96	370.41	8.57	-58.39
CC(C)(C)[N@H+]1CCC1CNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000732973	1	50	0.0	-68.49	370.54	8.30	-60.19
CC(C)(C)[N@@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000732974	0	46	0.0	-65.29	344.67	6.44	-58.85
CC(C)(C)[N@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000732974	1	46	0.0	-67.13	349.70	8.75	-58.38
CC(C)(C)[N@@H+]1CCC1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000732975	0	51	0.0	-60.98	357.62	8.77	-52.21
CC(C)(C)[N@H+]1CCC1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000732975	1	51	0.0	-50.80	349.59	9.26	-41.54
CC1=CC=C(C(CC(=O)NCC2CC[N@@H+]2C(C)(C)C)C(=O)[O-])C=C1	REAL300000732976	0	52	0.0	-66.70	386.82	10.80	-55.90
CC1=CC=C(C(CC(=O)NCC2CC[N@H+]2C(C)(C)C)C(=O)[O-])C=C1	REAL300000732976	1	52	0.0	-66.57	379.84	9.54	-57.03
CC1=C(C(=O)[O-])C(C(=O)NCC2CC[N@@H+]2C(C)(C)C)=C(C)S1	REAL300000732977	0	46	0.0	-65.36	353.17	8.18	-57.18
CC1=C(C(=O)[O-])C(C(=O)NCC2CC[N@H+]2C(C)(C)C)=C(C)S1	REAL300000732977	1	46	0.0	-60.63	354.04	8.16	-52.47
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CC1(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)CC2CC2C1	REAL300000744551	1	57	0.0	-56.07	418.69	12.34	-43.73
CC(C)(F)CNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000744611	0	50	0.0	-61.19	383.99	9.62	-51.57
CC(C)(F)CNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000744611	1	50	0.0	-70.93	386.38	10.10	-60.83
CC(C)(F)CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000744612	0	49	0.0	-53.91	380.68	9.98	-43.93
CC(C)(F)CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000744612	1	49	0.0	-57.75	378.58	10.04	-47.71
COC(=O)[C@@H]1C[C@H]1C1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000744651	0	53	0.0	-66.38	403.35	10.78	-55.60
CC(CC(=O)NCC1CC[N@@H+]1C1CCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300000744726	0	53	0.0	-75.49	376.73	11.21	-64.28
CC(CC(=O)NCC1CC[N@H+]1C1CCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300000744726	1	53	0.0	-72.57	382.85	10.21	-62.36
O=C(CC1(C(=O)[O-])CCCCCC1)NCC1CC[N@@H+]1C1CCCC1	REAL300000744727	0	56	0.0	-75.62	384.71	10.09	-65.53
O=C(CC1(C(=O)[O-])CCCCCC1)NCC1CC[N@H+]1C1CCCC1	REAL300000744727	1	56	0.0	-74.48	377.71	9.68	-64.80
O=C(CC1(C(=O)[O-])CCCC1)NCC1CC[N@@H+]1C1CCCC1	REAL300000744728	0	50	0.0	-76.16	352.77	8.62	-67.54
O=C(CC1(C(=O)[O-])CCCC1)NCC1CC[N@H+]1C1CCCC1	REAL300000744728	1	50	0.0	-74.58	364.90	8.52	-66.06
O=C([O-])C(CC(=O)NCC1CC[N@@H+]1C1CCCC1)C1=CC=CC=C1	REAL300000744729	0	50	0.0	-71.77	367.05	11.08	-60.69
O=C([O-])C(CC(=O)NCC1CC[N@H+]1C1CCCC1)C1=CC=CC=C1	REAL300000744729	1	50	0.0	-70.25	378.59	9.63	-60.62
O=C(CC1(C(=O)[O-])CCCCC1)NCC1CC[N@@H+]1C1CCCC1	REAL300000744730	0	53	0.0	-74.84	364.12	9.56	-65.28
O=C(CC1(C(=O)[O-])CCCCC1)NCC1CC[N@H+]1C1CCCC1	REAL300000744730	1	53	0.0	-75.06	374.28	9.55	-65.51
O=C([O-])C1CC=CCC1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744731	0	48	0.0	-76.54	354.86	9.42	-67.12
O=C([O-])C1CC=CCC1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744731	1	48	0.0	-51.60	350.95	8.78	-42.82
O=C([O-])CC1(CC(=O)NCC2CC[N@@H+]2C2CCCC2)CCCCC1	REAL300000744732	0	56	0.0	-79.92	374.75	9.42	-70.50
O=C([O-])CC1(CC(=O)NCC2CC[N@H+]2C2CCCC2)CCCCC1	REAL300000744732	1	56	0.0	-61.90	386.76	9.37	-52.53
O=C([O-])CC1(CC(=O)NCC2CC[N@@H+]2C2CCCC2)CCCC1	REAL300000744733	0	53	0.0	-64.51	365.93	8.96	-55.55
O=C([O-])CC1(CC(=O)NCC2CC[N@H+]2C2CCCC2)CCCC1	REAL300000744733	1	53	0.0	-63.81	377.21	8.93	-54.88
CCC(CC)(CC(=O)NCC1CC[N@@H+]1C1CCCC1)C(=O)[O-]	REAL300000744734	0	52	0.0	-77.45	357.34	9.45	-68.00
CCC(CC)(CC(=O)NCC1CC[N@H+]1C1CCCC1)C(=O)[O-]	REAL300000744734	1	52	0.0	-69.97	368.65	8.99	-60.98
O=C(CC1(C(=O)[O-])CC2=CC=CC=C2C1)NCC1CC[N@@H+]1C1CCCC1	REAL300000744735	0	54	0.0	-74.38	387.67	12.05	-62.33
O=C(CC1(C(=O)[O-])CC2=CC=CC=C2C1)NCC1CC[N@H+]1C1CCCC1	REAL300000744735	1	54	0.0	-73.81	401.21	11.45	-62.36
CC(CC(=O)[O-])(C(=O)NCC1CC[N@@H+]1C1CCCC1)C1CCCCC1	REAL300000744736	0	59	0.0	-67.48	399.77	10.11	-57.37
CC(CC(=O)[O-])(C(=O)NCC1CC[N@H+]1C1CCCC1)C1CCCCC1	REAL300000744736	1	59	0.0	-67.08	399.40	10.19	-56.89
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744737	0	48	0.0	-48.08	343.71	8.02	-40.06
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744737	1	48	0.0	-56.18	341.22	7.71	-48.47
O=C([O-])C1CC=CCC1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744738	0	48	0.0	-76.54	354.86	9.42	-67.12
O=C([O-])C1CC=CCC1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744738	1	48	0.0	-51.60	350.95	8.78	-42.82
O=C([O-])C1C2C=CC(CC2)C1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744739	0	52	0.0	-53.28	368.24	8.69	-44.59
O=C([O-])C1C2C=CC(CC2)C1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744739	1	52	0.0	-52.36	374.40	9.30	-43.06
CC(CC(=O)NCC1CC[N@@H+]1C1CCCC1)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000744740	0	53	0.0	-67.24	399.56	11.00	-56.24
CC(CC(=O)NCC1CC[N@H+]1C1CCCC1)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000744740	1	53	0.0	-68.42	405.36	11.14	-57.28
O=C([O-])CC1(CC(=O)NCC2CC[N@@H+]2C2CCCC2)CCC1	REAL300000744741	0	50	0.0	-66.12	352.55	8.96	-57.16
O=C([O-])CC1(CC(=O)NCC2CC[N@H+]2C2CCCC2)CCC1	REAL300000744741	1	50	0.0	-64.43	358.87	8.01	-56.42
O=C(CC1(C(=O)[O-])CCOC1)NCC1CC[N@@H+]1C1CCCC1	REAL300000744742	0	48	0.0	-73.68	354.13	6.82	-66.86
O=C(CC1(C(=O)[O-])CCOC1)NCC1CC[N@H+]1C1CCCC1	REAL300000744742	1	48	0.0	-77.90	342.75	7.21	-70.69
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2CC[N@@H+]2C2CCCC2)C=C1	REAL300000744743	0	56	0.0	-74.80	415.49	9.77	-65.03
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2CC[N@H+]2C2CCCC2)C=C1	REAL300000744743	1	56	0.0	-73.30	429.24	9.14	-64.16
O=C([O-])CN(CC(=O)NCC1CC[N@@H+]1C1CCCC1)C1=CC=C(Cl)C=C1	REAL300000744744	0	52	0.0	-70.80	402.71	11.00	-59.80
O=C([O-])CN(CC(=O)NCC1CC[N@H+]1C1CCCC1)C1=CC=C(Cl)C=C1	REAL300000744744	1	52	0.0	-69.70	416.45	10.37	-59.33
CC(SC(C)C(=O)NCC1CC[N@@H+]1C1CCCC1)C(=O)[O-]	REAL300000744745	0	47	0.0	-76.36	361.21	7.85	-68.51
CC(SC(C)C(=O)NCC1CC[N@H+]1C1CCCC1)C(=O)[O-]	REAL300000744745	1	47	0.0	-63.07	368.14	7.80	-55.27
O=C([O-])C1=C(C(=O)NCC2CC[N@@H+]2C2CCCC2)CCCC1	REAL300000744746	0	48	0.0	-56.89	344.55	9.78	-47.11
O=C([O-])C1=C(C(=O)NCC2CC[N@H+]2C2CCCC2)CCCC1	REAL300000744746	1	48	0.0	-85.20	343.99	9.25	-75.95
O=C([O-])C1(CC(=O)NCC2CC[N@@H+]2C2CCCC2)CCCC2=CC=CC=C21	REAL300000744747	0	57	0.0	-76.32	400.89	11.08	-65.24
O=C([O-])C1(CC(=O)NCC2CC[N@H+]2C2CCCC2)CCCC2=CC=CC=C21	REAL300000744747	1	57	0.0	-75.33	412.44	11.12	-64.21
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744748	0	44	0.0	-80.10	340.45	9.71	-70.39
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744748	1	44	0.0	-69.15	341.56	8.56	-60.59
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744749	0	50	0.0	-74.53	350.32	8.52	-66.01
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744749	1	50	0.0	-75.30	356.89	8.34	-66.96
CC1=CC=C(C)C(C(=O)NCC2CC[N@@H+]2C2CCCC2)=C1C(=O)[O-]	REAL300000744750	0	50	0.0	-66.50	379.77	10.16	-56.34
CC1=CC=C(C)C(C(=O)NCC2CC[N@H+]2C2CCCC2)=C1C(=O)[O-]	REAL300000744750	1	50	0.0	-69.38	382.96	9.06	-60.32
CC(CC(=O)[O-])(C(=O)NCC1CC[N@@H+]1C1CCCC1)C1=CSC=C1	REAL300000744751	0	50	0.0	-63.39	385.73	9.64	-53.75
CC(CC(=O)[O-])(C(=O)NCC1CC[N@H+]1C1CCCC1)C1=CSC=C1	REAL300000744751	1	50	0.0	-63.21	382.35	9.33	-53.88
O=C([O-])CC(C(=O)NCC1CC[N@@H+]1C1CCCC1)C1=C(F)C=CC=C1Cl	REAL300000744752	0	50	0.0	-46.21	392.92	10.40	-35.81
O=C([O-])CC(C(=O)NCC1CC[N@H+]1C1CCCC1)C1=C(F)C=CC=C1Cl	REAL300000744752	1	50	0.0	-64.27	392.61	9.79	-54.48
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744753	0	55	0.0	-67.62	377.91	9.04	-58.58
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744753	1	55	0.0	-63.93	389.85	9.49	-54.44
CCC(CC(=O)[O-])(C(=O)NCC1CC[N@@H+]1C1CCCC1)C1=CC=C(C)C=C1	REAL300000744754	0	59	0.0	-63.22	425.79	11.49	-51.73
CCC(CC(=O)[O-])(C(=O)NCC1CC[N@H+]1C1CCCC1)C1=CC=C(C)C=C1	REAL300000744754	1	59	0.0	-65.93	424.86	11.45	-54.48
CC(CC(=O)[O-])(C(=O)NCC1CC[N@@H+]1C1CCCC1)C1=CC=C(F)C=C1	REAL300000744755	0	53	0.0	-65.09	389.14	10.10	-54.99
CC(CC(=O)[O-])(C(=O)NCC1CC[N@H+]1C1CCCC1)C1=CC=C(F)C=C1	REAL300000744755	1	53	0.0	-65.36	397.36	10.62	-54.74
CC(C)(SCC(=O)[O-])C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744757	0	47	0.0	-78.61	355.85	7.43	-71.18
CC(C)(SCC(=O)[O-])C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744757	1	47	0.0	-77.98	364.00	7.97	-70.01
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744758	0	49	0.0	-51.35	343.43	8.89	-42.46
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744758	1	49	0.0	-51.51	351.75	8.60	-42.91
O=C(CC1(C(=O)[O-])CCC2=CC=CC=C21)NCC1CC[N@@H+]1C1CCCC1	REAL300000744759	0	54	0.0	-69.17	394.93	11.14	-58.03
O=C(CC1(C(=O)[O-])CCC2=CC=CC=C21)NCC1CC[N@H+]1C1CCCC1	REAL300000744759	1	54	0.0	-73.02	398.91	10.91	-62.11
O=C([O-])[C@]1(C2=CC=CC=C2)C[C@@H]1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744760	0	51	0.0	-73.51	388.00	10.90	-62.61
O=C([O-])[C@]1(C2=CC=CC=C2)C[C@@H]1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744760	1	51	0.0	-61.05	386.13	10.32	-50.73
O=C([O-])[C@H]1CCC[C@@H](C(=O)NCC2CC[N@@H+]2C2CCCC2)C1	REAL300000744761	0	50	0.0	-81.10	366.63	8.95	-72.15
O=C([O-])[C@H]1CCC[C@@H](C(=O)NCC2CC[N@H+]2C2CCCC2)C1	REAL300000744761	1	50	0.0	-80.83	368.61	8.67	-72.16
O=C([O-])C1CC1(C(=O)NCC1CC[N@@H+]1C1CCCC1)C1=CC=CC=C1	REAL300000744762	0	51	0.0	-72.01	385.42	9.58	-62.43
O=C([O-])C1CC1(C(=O)NCC1CC[N@H+]1C1CCCC1)C1=CC=CC=C1	REAL300000744762	1	51	0.0	-72.54	386.05	9.84	-62.70
O=C([O-])C1(CC(=O)NCC2CC[N@@H+]2C2CCCC2)CC(F)(F)C1(F)F	REAL300000744763	0	47	0.0	-67.77	372.18	9.00	-58.77
O=C([O-])C1(CC(=O)NCC2CC[N@H+]2C2CCCC2)CC(F)(F)C1(F)F	REAL300000744763	1	47	0.0	-66.37	371.56	8.10	-58.27
CC(C)CC(CC(=O)[O-])C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744764	0	52	0.0	-45.89	371.48	8.45	-37.44
CC(C)CC(CC(=O)[O-])C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744764	1	52	0.0	-64.56	375.49	8.18	-56.38
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744765	0	52	0.0	-62.26	365.00	8.85	-53.41
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744765	1	52	0.0	-73.37	364.45	9.39	-63.98
CC1=CC=C(C(CC(=O)NCC2CC[N@@H+]2C2CCCC2)C(=O)[O-])C=C1	REAL300000744766	0	53	0.0	-68.88	394.59	11.04	-57.84
CC1=CC=C(C(CC(=O)NCC2CC[N@H+]2C2CCCC2)C(=O)[O-])C=C1	REAL300000744766	1	53	0.0	-70.34	400.71	11.14	-59.20
CC1=C(C(=O)[O-])C(C(=O)NCC2CC[N@@H+]2C2CCCC2)=C(C)S1	REAL300000744767	0	47	0.0	-65.10	369.98	9.39	-55.71
CC1=C(C(=O)[O-])C(C(=O)NCC2CC[N@H+]2C2CCCC2)=C(C)S1	REAL300000744767	1	47	0.0	-62.63	369.17	8.11	-54.52
O=C([O-])CCCCCCC(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744768	0	52	0.0	-74.05	396.24	9.42	-64.63
O=C([O-])CCCCCCC(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744768	1	52	0.0	-74.27	388.32	8.89	-65.38
CCC1CC(C(=O)[O-])C(C(=O)NCC2CC[N@@H+]2C2CCCC2)C1	REAL300000744769	0	53	0.0	-74.89	386.66	10.06	-64.83
CCC1CC(C(=O)[O-])C(C(=O)NCC2CC[N@H+]2C2CCCC2)C1	REAL300000744769	1	53	0.0	-57.44	386.28	9.05	-48.39
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744770	0	49	0.0	-70.00	347.88	6.91	-63.09
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744770	1	49	0.0	-54.22	339.77	7.91	-46.31
O=C([O-])C1=C(C(=O)NCC2CC[N@@H+]2C2CCCC2)CCCCC1	REAL300000744771	0	51	0.0	-60.77	374.50	9.19	-51.58
O=C([O-])C1=C(C(=O)NCC2CC[N@H+]2C2CCCC2)CCCCC1	REAL300000744771	1	51	0.0	-61.98	372.93	9.30	-52.68
O=C([O-])C1CCC(C(=O)NCC2CC[N@@H+]2C2CCCC2)S1	REAL300000744772	0	45	0.0	-68.53	348.83	8.71	-59.82
O=C([O-])C1CCC(C(=O)NCC2CC[N@H+]2C2CCCC2)S1	REAL300000744772	1	45	0.0	-73.81	350.96	7.73	-66.08
O=C([O-])C12CC1(C(=O)NCC1CC[N@@H+]1C1CCCC1)CCC2	REAL300000744773	0	48	0.0	-80.93	357.94	9.47	-71.46
O=C([O-])C12CC1(C(=O)NCC1CC[N@H+]1C1CCCC1)CCC2	REAL300000744773	1	48	0.0	-83.12	342.95	8.74	-74.38
O=C([O-])C1C2CCC(CC2)C1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744774	0	54	0.0	-49.82	378.92	10.06	-39.76
O=C([O-])C1C2CCC(CC2)C1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744774	1	54	0.0	-49.43	374.01	9.67	-39.76
O=C([O-])[C@H]1CCCCC[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCC1	REAL300000744775	0	53	0.0	-62.02	378.26	8.99	-53.03
O=C([O-])[C@H]1CCCCC[C@H]1C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744775	1	53	0.0	-74.64	368.41	9.39	-65.25
O=C([O-])C(CC(=O)NCC1CC[N@@H+]1C1CCCC1)C1CCCCC1	REAL300000744777	0	56	0.0	-75.22	408.53	10.30	-64.92
O=C([O-])C(CC(=O)NCC1CC[N@H+]1C1CCCC1)C1CCCCC1	REAL300000744777	1	56	0.0	-71.44	396.13	10.07	-61.37
O=C([O-])CC(C(=O)NCC1CC[N@@H+]1C1CCCC1)C1=CC=C(Cl)C=C1Cl	REAL300000744778	0	50	0.0	-60.57	412.64	10.71	-49.86
O=C([O-])CC(C(=O)NCC1CC[N@H+]1C1CCCC1)C1=CC=C(Cl)C=C1Cl	REAL300000744778	1	50	0.0	-42.97	408.71	10.85	-32.12
O=C([O-])C1=C(C(=O)NCC2CC[N@@H+]2C2CCCC2)CCCCCC1	REAL300000744779	0	54	0.0	-82.67	381.00	10.96	-71.71
O=C([O-])C1=C(C(=O)NCC2CC[N@H+]2C2CCCC2)CCCCCC1	REAL300000744779	1	54	0.0	-82.76	381.50	10.91	-71.85
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O=C([O-])CC(CC1=CC=C(Cl)C=C1)C(=O)NCC1CC[N@H+]1C1CCCC1	REAL300000744781	1	53	0.0	-67.32	408.62	10.06	-57.26
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2CC[N@@H+]2C2CCCC2)C=C1	REAL300000744782	0	54	0.0	-45.32	408.78	9.34	-35.98
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2CC[N@H+]2C2CCCC2)C=C1	REAL300000744782	1	54	0.0	-64.93	409.71	8.83	-56.10
O=C([O-])CC(C(=O)NCC1CC[N@@H+]1C1CCCC1)C1=CC=C(Cl)C=C1	REAL300000744783	0	50	0.0	-43.50	399.65	10.75	-32.75
O=C([O-])CC(C(=O)NCC1CC[N@H+]1C1CCCC1)C1=CC=C(Cl)C=C1	REAL300000744783	1	50	0.0	-62.00	396.96	10.05	-51.95
COC1=CC(CCNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=N1	REAL300000744814	0	49	0.0	-69.99	374.24	5.69	-64.30
COC1=CC(CCNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=CC=N1	REAL300000744834	0	56	0.0	-61.18	440.75	8.86	-52.32
COC1=CC(CCNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=CC=N1	REAL300000744834	1	56	0.0	-63.22	441.38	8.90	-54.32
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCN(C3=CC=C(Cl)C=C3F)C2)CC1	REAL300000744873	0	52	0.0	-61.98	401.09	8.53	-53.45
CNS(=O)(=O)CCCNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000744927	0	47	0.0	-70.32	365.66	2.14	-68.18
CNS(=O)(=O)CCCNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000744947	0	54	0.0	-63.45	431.89	5.38	-58.07
CNS(=O)(=O)CCCNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000744947	1	54	0.0	-64.16	432.47	5.39	-58.77
CC1=CC=CC(C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(C)C)=C1	REAL300000744992	0	55	0.0	-59.44	394.75	10.69	-48.75
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CN(C(F)F)C3=CC=CC=C23)CC1	REAL300000745056	0	50	0.0	-71.65	393.65	10.14	-61.51
C=CCCC(C)(C)CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000745103	0	52	0.0	-63.31	371.97	9.19	-54.12
C=CCCC(C)(C)CNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000745111	0	60	0.0	-68.06	443.84	12.03	-56.03
C=CCCC(C)(C)CNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000745111	1	60	0.0	-74.20	446.29	12.54	-61.66
C=CCCC(C)(C)CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000745113	0	59	0.0	-56.63	440.59	12.41	-44.22
C=CCCC(C)(C)CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000745113	1	59	0.0	-56.55	440.13	12.44	-44.11
COC1=CC(C)=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1C	REAL300000745151	0	50	0.0	-64.36	366.00	8.76	-55.60
COC1=CC(C)=CC(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=C1C	REAL300000745171	0	57	0.0	-60.33	432.72	12.04	-48.29
COC1=CC(C)=CC(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=C1C	REAL300000745171	1	57	0.0	-58.05	435.54	12.01	-46.04
CN1C(=O)OC2=CC=C(CNC(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)C=C21	REAL300000745249	0	49	0.0	-67.95	380.13	8.12	-59.83
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC(C)(C)C(=O)N2CCCC2)CC1	REAL300000745318	0	56	0.0	-74.19	393.69	7.66	-66.53
CN(C)C(=O)NCCC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000745380	0	58	0.0	-76.04	436.21	8.59	-67.45
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCC3=CC=CC=C32)CC1	REAL300000745429	0	47	0.0	-62.95	342.04	9.19	-53.76
O=C([O-])C12CCC1(C(=O)NC1CCC3=CC=CC=C31)C[N@H+](CC1=CC=CC=C1)C2	REAL300000745439	0	55	0.0	-51.62	417.09	12.71	-38.91
O=C([O-])C12CCC1(C(=O)NC1CCC3=CC=CC=C31)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000745439	1	55	0.0	-77.79	423.51	12.70	-65.09
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NC1CCC2=CC=CC=C21	REAL300000745442	0	54	0.0	-56.57	415.34	12.52	-44.05
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NC1CCC2=CC=CC=C21	REAL300000745442	1	54	0.0	-58.07	414.01	12.59	-45.48
COC(=O)CCNC(=O)CCNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000745490	0	52	0.0	-79.66	402.62	5.06	-74.60
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(C3(C)OCCO3)C=C2)CC1	REAL300000745556	0	55	0.0	-65.55	413.25	8.57	-56.98
CCC(C)(C)CCNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000745604	0	59	0.0	-67.37	429.24	10.92	-56.45
CCC(C)(C)CCNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000745604	1	59	0.0	-73.94	431.21	11.42	-62.52
CCC(C)(C)CCNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000745605	0	58	0.0	-53.19	426.07	10.78	-42.41
CCC(C)(C)CCNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000745605	1	58	0.0	-57.29	423.84	11.34	-45.95
CC1=C(C)C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CS1	REAL300000745632	0	46	0.0	-64.44	353.17	8.51	-55.93
CC1=C(C)C(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=CS1	REAL300000745645	0	54	0.0	-67.67	427.01	11.38	-56.29
CC1=C(C)C(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=CS1	REAL300000745645	1	54	0.0	-70.47	427.70	11.81	-58.66
CC1=C(C)C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=CS1	REAL300000745648	0	53	0.0	-55.20	422.39	11.61	-43.59
CC1=C(C)C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=CS1	REAL300000745648	1	53	0.0	-54.71	422.11	11.58	-43.13
CC1=NC=C(C(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)S1	REAL300000745677	0	45	0.0	-65.52	351.72	6.92	-58.60
CC1=NC=C(C(C)NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)S1	REAL300000745691	0	53	0.0	-64.44	424.50	9.35	-55.09
CC1=NC=C(C(C)NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)S1	REAL300000745691	1	53	0.0	-73.32	426.30	10.53	-62.79
CC1=NC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300000745694	0	52	0.0	-58.15	420.32	10.16	-47.99
CC1=NC=C(C(C)NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300000745694	1	52	0.0	-53.41	420.77	9.43	-43.98
CC1=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C(C)N1C1=CC(C)=CC=C1	REAL300000745818	0	60	0.0	-67.01	450.55	12.73	-54.28
CC1=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C(C)N1C1=CC=CC=C1	REAL300000745876	0	57	0.0	-67.81	432.41	12.18	-55.63
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(C3=NC4=CC=CC=C4N3)C=C2)CC1	REAL300000745971	0	53	0.0	-68.76	403.94	10.54	-58.22
CC12CC1(CNC(=O)C13CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C3)C2	REAL300000746009	0	52	0.0	-67.51	402.58	10.55	-56.96
CC12CC1(CNC(=O)C13CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C3)C2	REAL300000746009	1	52	0.0	-68.07	402.38	10.79	-57.28
CC12CC1(CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C1)C2	REAL300000746010	0	51	0.0	-56.44	398.29	11.33	-45.11
CC12CC1(CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C1)C2	REAL300000746010	1	51	0.0	-59.62	397.81	11.02	-48.60
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC3=C2OC(C)(C)CC3)CC1	REAL300000746100	0	54	0.0	-62.74	386.82	9.58	-53.16
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2C3CC4=C(Cl)C=CC=C4C32)CC1	REAL300000746168	0	48	0.0	-63.00	371.84	10.86	-52.14
COC(=O)C1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C2=CC=CC=C12	REAL300000746233	0	52	0.0	-65.08	393.01	10.80	-54.28
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000746289	0	59	0.0	-83.69	444.26	12.75	-70.94
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000746289	1	59	0.0	-83.67	444.20	12.75	-70.92
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000746290	0	62	0.0	-81.01	430.43	12.35	-68.66
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000746290	1	62	0.0	-79.95	431.10	12.23	-67.72
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCCC1	REAL300000746291	0	56	0.0	-82.79	413.23	11.55	-71.24
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCCC1	REAL300000746291	1	56	0.0	-77.58	413.26	11.55	-66.03
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300000746292	0	55	0.0	-77.15	406.44	10.16	-66.99
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300000746292	1	55	0.0	-77.07	401.78	10.02	-67.05
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000746293	0	56	0.0	-75.55	432.06	12.18	-63.37
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000746293	1	56	0.0	-79.58	432.01	12.18	-67.40
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000746294	0	59	0.0	-83.94	423.44	11.92	-72.02
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000746294	1	59	0.0	-83.64	428.78	12.01	-71.63
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000746295	0	54	0.0	-81.88	407.55	10.87	-71.01
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000746295	1	54	0.0	-48.15	399.99	11.11	-37.04
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CCC(=O)[O-]	REAL300000746296	0	46	0.0	-70.03	362.59	8.56	-61.47
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CCC(=O)[O-]	REAL300000746296	1	46	0.0	-69.84	357.93	8.41	-61.43
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000746297	0	62	0.0	-85.83	435.77	11.74	-74.09
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000746297	1	62	0.0	-61.66	441.27	11.83	-49.83
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000746298	0	59	0.0	-63.58	426.70	11.34	-52.24
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000746298	1	59	0.0	-71.60	426.48	11.33	-60.27
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CSCC(=O)[O-]	REAL300000746299	0	47	0.0	-79.31	380.94	8.97	-70.34
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CSCC(=O)[O-]	REAL300000746299	1	47	0.0	-79.37	380.78	8.98	-70.39
CCC(CC)(CC(=O)NCC1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000746300	0	58	0.0	-76.89	420.91	11.08	-65.81
CCC(CC)(CC(=O)NCC1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000746300	1	58	0.0	-76.82	424.81	11.31	-65.51
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C)(C)C(=O)[O-]	REAL300000746301	0	52	0.0	-69.75	389.24	9.51	-60.24
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C)(C)C(=O)[O-]	REAL300000746301	1	52	0.0	-69.76	394.72	9.76	-60.00
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000746302	0	54	0.0	-55.82	406.09	10.80	-45.02
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000746302	1	54	0.0	-55.37	400.79	10.71	-44.66
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000746303	0	54	0.0	-81.88	407.55	10.87	-71.01
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000746303	1	54	0.0	-48.15	399.99	11.11	-37.04
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CCC(C(=O)[O-])O1	REAL300000746304	0	51	0.0	-88.42	394.34	9.45	-78.97
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CCC(C(=O)[O-])O1	REAL300000746304	1	51	0.0	-88.29	399.87	9.70	-78.59
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000746305	0	58	0.0	-56.73	420.29	12.14	-44.59
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000746305	1	58	0.0	-54.76	425.03	11.61	-43.15
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000746306	0	56	0.0	-63.94	420.14	10.93	-53.01
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000746306	1	56	0.0	-63.82	414.50	10.68	-53.14
CC(OC(C)C(=O)NCC1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000746307	0	53	0.0	-83.51	414.23	10.02	-73.49
CC(OC(C)C(=O)NCC1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000746307	1	53	0.0	-86.59	408.06	9.80	-76.79
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000746308	0	54	0.0	-77.52	401.30	9.06	-68.46
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000746308	1	54	0.0	-76.45	401.81	8.94	-67.51
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCC1	REAL300000746309	0	53	0.0	-83.22	402.90	11.20	-72.02
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CCC1	REAL300000746309	1	53	0.0	-83.14	397.48	10.93	-72.21
CC(SC(C)C(=O)NCC1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000746310	0	53	0.0	-81.77	417.26	10.13	-71.64
CC(SC(C)C(=O)NCC1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000746310	1	53	0.0	-70.28	420.21	10.23	-60.05
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000746311	0	54	0.0	-90.26	405.74	12.07	-78.19
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000746311	1	54	0.0	-89.31	405.72	12.08	-77.23
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000746312	0	50	0.0	-76.32	403.19	11.52	-64.80
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000746312	1	50	0.0	-67.89	403.36	11.34	-56.55
CC(CC(=O)[O-])CC(=O)NCC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300000746313	0	52	0.0	-78.94	392.03	9.64	-69.30
CC(CC(=O)[O-])CC(=O)NCC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300000746313	1	52	0.0	-79.52	392.17	9.63	-69.89
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000746314	0	56	0.0	-84.55	408.44	10.58	-73.97
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000746314	1	56	0.0	-76.60	413.65	10.75	-65.85
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CC(C(=O)[O-])C1	REAL300000746315	0	50	0.0	-81.56	384.03	9.65	-71.91
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CC(C(=O)[O-])C1	REAL300000746315	1	50	0.0	-77.92	390.13	9.77	-68.15
CC1=CC=C(C)C(C(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CC2C)=C1C(=O)[O-]	REAL300000746316	0	56	0.0	-61.51	428.59	11.79	-49.72
CC1=CC=C(C)C(C(=O)NCC2C[N@H+](CC3=CC=CC=C3)CC2C)=C1C(=O)[O-]	REAL300000746316	1	56	0.0	-74.59	434.12	12.03	-62.56
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1C(C(=O)[O-])C1(C)C	REAL300000746317	0	53	0.0	-75.58	398.79	10.32	-65.26
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1C(C(=O)[O-])C1(C)C	REAL300000746317	1	53	0.0	-65.89	404.80	10.38	-55.51
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CCCC1C(=O)[O-]	REAL300000746318	0	53	0.0	-71.74	402.43	10.62	-61.12
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CCCC1C(=O)[O-]	REAL300000746318	1	53	0.0	-71.43	395.88	10.49	-60.94
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300000746319	0	61	0.0	-67.06	439.90	11.62	-55.44
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300000746319	1	61	0.0	-75.33	443.25	11.92	-63.41
CCC(C)(CC(=O)[O-])C(=O)NCC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300000746320	0	55	0.0	-73.80	408.50	10.10	-63.70
CCC(C)(CC(=O)[O-])C(=O)NCC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300000746320	1	55	0.0	-73.84	408.73	10.07	-63.77
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000746322	0	53	0.0	-83.09	418.86	10.33	-72.76
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C(C)(C)SCC(=O)[O-]	REAL300000746322	1	53	0.0	-83.12	413.08	10.11	-73.01
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000746323	0	55	0.0	-60.81	404.67	11.21	-49.60
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000746323	1	55	0.0	-61.13	404.18	11.28	-49.85
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000746324	0	57	0.0	-88.70	444.64	13.56	-75.14
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000746324	1	57	0.0	-70.53	446.75	12.46	-58.07
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1	REAL300000746325	0	56	0.0	-86.63	424.08	11.02	-75.61
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1	REAL300000746325	1	56	0.0	-86.13	417.76	10.76	-75.37
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000746326	0	57	0.0	-76.99	448.66	12.57	-64.42
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000746326	1	57	0.0	-78.57	445.38	12.40	-66.17
CC(C)CC(CC(=O)[O-])C(=O)NCC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300000746327	0	58	0.0	-73.50	433.55	10.78	-62.72
CC(C)CC(CC(=O)[O-])C(=O)NCC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300000746327	1	58	0.0	-65.13	429.52	10.96	-54.17
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000746328	0	58	0.0	-60.84	428.14	11.62	-49.22
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000746328	1	58	0.0	-80.78	422.44	11.74	-69.04
CC1=CC=C(C(CC(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CC2C)C(=O)[O-])C=C1	REAL300000746329	0	59	0.0	-79.87	458.08	13.00	-66.87
CC1=CC=C(C(CC(=O)NCC2C[N@H+](CC3=CC=CC=C3)CC2C)C(=O)[O-])C=C1	REAL300000746329	1	59	0.0	-75.75	453.41	12.86	-62.89
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300000746330	0	47	0.0	-71.17	373.14	9.28	-61.89
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300000746330	1	47	0.0	-82.91	372.15	9.31	-73.60
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C(C)(C)OCC(=O)[O-]	REAL300000746331	0	53	0.0	-86.63	409.06	9.85	-76.78
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C(C)(C)OCC(=O)[O-]	REAL300000746331	1	53	0.0	-86.64	403.29	9.62	-77.02
CC1=C(C(=O)[O-])C(C(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CC2C)=C(C)S1	REAL300000746332	0	53	0.0	-65.00	423.33	10.74	-54.26
CC1=C(C(=O)[O-])C(C(=O)NCC2C[N@H+](CC3=CC=CC=C3)CC2C)=C(C)S1	REAL300000746332	1	53	0.0	-75.17	422.58	10.66	-64.51
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CCCCCCC(=O)[O-]	REAL300000746333	0	58	0.0	-78.51	448.58	11.68	-66.83
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CCCCCCC(=O)[O-]	REAL300000746333	1	58	0.0	-78.48	443.92	11.54	-66.94
CCC1CC(C(=O)[O-])C(C(=O)NCC2C[N@H+](CC3=CC=CC=C3)CC2C)C1	REAL300000746334	0	59	0.0	-75.62	445.89	11.70	-63.92
CCC1CC(C(=O)[O-])C(C(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CC2C)C1	REAL300000746334	1	59	0.0	-81.04	439.03	11.50	-69.54
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CCCCCC(=O)[O-]	REAL300000746335	0	55	0.0	-81.21	427.08	10.90	-70.31
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CCCCCC(=O)[O-]	REAL300000746335	1	55	0.0	-81.16	422.42	10.76	-70.40
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(CC(=O)[O-])CC1	REAL300000746336	0	53	0.0	-65.75	405.95	10.45	-55.30
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(CC(=O)[O-])CC1	REAL300000746336	1	53	0.0	-71.49	411.72	10.50	-60.99
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CC1	REAL300000746337	0	50	0.0	-85.48	381.71	10.69	-74.79
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC1(C(=O)[O-])CC1	REAL300000746337	1	50	0.0	-80.92	387.77	10.75	-70.17
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300000746338	0	55	0.0	-76.08	412.82	8.80	-67.28
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300000746338	1	55	0.0	-76.40	412.05	8.93	-67.47
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=C(C(=O)[O-])CCCCC1	REAL300000746339	0	57	0.0	-91.06	421.68	12.45	-78.61
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=C(C(=O)[O-])CCCCC1	REAL300000746339	1	57	0.0	-90.01	421.47	12.45	-77.56
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CCC(C(=O)[O-])S1	REAL300000746340	0	51	0.0	-79.57	407.53	10.26	-69.31
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1CCC(C(=O)[O-])S1	REAL300000746340	1	51	0.0	-74.72	401.24	9.95	-64.77
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=C(C(=O)[O-])CCC1	REAL300000746341	0	51	0.0	-89.34	399.00	10.51	-78.83
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=C(C(=O)[O-])CCC1	REAL300000746341	1	51	0.0	-69.45	400.11	10.28	-59.17
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C12CC1(C(=O)[O-])CCC2	REAL300000746342	0	54	0.0	-88.69	405.03	11.72	-76.97
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C12CC1(C(=O)[O-])CCC2	REAL300000746342	1	54	0.0	-87.36	411.20	11.78	-75.58
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1C2CCC(CC2)C1C(=O)[O-]	REAL300000746343	0	60	0.0	-66.04	430.24	12.07	-53.97
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1C2CCC(CC2)C1C(=O)[O-]	REAL300000746343	1	60	0.0	-54.12	429.94	11.63	-42.49
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-]	REAL300000746344	0	59	0.0	-84.43	422.26	11.90	-72.53
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-]	REAL300000746344	1	59	0.0	-63.28	431.49	11.33	-51.95
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C(=O)[O-])C1CCCCC1	REAL300000746345	0	62	0.0	-78.98	459.63	12.59	-66.39
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(C(=O)[O-])C1CCCCC1	REAL300000746345	1	62	0.0	-84.39	450.16	11.93	-72.46
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CCCCC(=O)[O-]	REAL300000746346	0	52	0.0	-75.60	405.59	10.12	-65.48
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CCCCC(=O)[O-]	REAL300000746346	1	52	0.0	-75.48	400.93	9.98	-65.50
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=C(C(=O)[O-])CCCCCC1	REAL300000746347	0	60	0.0	-90.82	429.55	13.02	-77.80
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)C1=C(C(=O)[O-])CCCCCC1	REAL300000746347	1	60	0.0	-90.16	428.52	13.00	-77.16
CC1C[N@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(CC1=CC=CC=C1)C(=O)[O-]	REAL300000746348	0	59	0.0	-84.30	456.25	13.04	-71.26
CC1C[N@@H+](CC2=CC=CC=C2)CC1CNC(=O)CC(CC1=CC=CC=C1)C(=O)[O-]	REAL300000746348	1	59	0.0	-74.42	449.37	13.17	-61.25
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(CC3=CC=CC=C3)C=CCCC2)CC1	REAL300000746383	0	60	0.0	-67.43	428.71	12.44	-54.99
CC1(NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)COC1	REAL300000746461	0	49	0.0	-74.85	374.17	6.90	-67.95
CC1(NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)COC1	REAL300000746461	1	49	0.0	-74.47	371.54	7.63	-66.84
CC1(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)COC1	REAL300000746462	0	48	0.0	-55.87	366.24	7.27	-48.60
CC1(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)COC1	REAL300000746462	1	48	0.0	-56.91	368.67	6.94	-49.97
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC3=NC=CC=C3C=C2)CC1	REAL300000746499	0	48	0.0	-63.44	366.70	8.56	-54.88
CN1N=CC(Br)=C1CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000746562	0	43	0.0	-58.47	347.90	6.31	-52.16
CC1=C(NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)C=CS1	REAL300000746610	0	48	0.0	-67.33	380.74	10.25	-57.08
CC1=C(NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)C=CS1	REAL300000746610	1	48	0.0	-74.48	379.40	11.26	-63.22
CC1=C(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C=CS1	REAL300000746611	0	47	0.0	-58.65	373.23	10.91	-47.74
CC1=C(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C=CS1	REAL300000746611	1	47	0.0	-56.41	376.05	10.90	-45.51
C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@H]2CCCC3=CC=C(Cl)C=C32)CC1	REAL300000746654	0	50	0.0	-58.66	365.28	9.94	-48.72
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=NC(N3C=NC=N3)=C2)CC1	REAL300000746724	0	48	0.0	-74.03	376.05	10.04	-63.99
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C12CC1CCCC2	REAL300000746777	0	53	0.0	-62.97	368.55	9.78	-53.19
CC(NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)C12CC1CCCC2	REAL300000746789	0	61	0.0	-67.37	444.98	12.16	-55.21
CC(NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)C12CC1CCCC2	REAL300000746789	1	61	0.0	-69.12	441.58	12.40	-56.72
CC(NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C12CC1CCCC2	REAL300000746792	0	60	0.0	-54.01	437.94	12.98	-41.03
CC(NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C12CC1CCCC2	REAL300000746792	1	60	0.0	-56.63	436.86	12.98	-43.65
CCC(F)(F)C(C)(C)CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000746830	0	51	0.0	-68.09	367.09	8.65	-59.44
CCC(F)(F)C(C)(C)CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000746850	0	58	0.0	-62.84	433.33	11.90	-50.94
CCC(F)(F)C(C)(C)CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000746850	1	58	0.0	-62.44	435.25	11.89	-50.55
CCN1CCC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C1=O	REAL300000746876	0	47	0.0	-61.30	349.47	6.27	-55.03
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CC(NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1CC2CCC1CC2	REAL300000753439	0	63	0.0	-59.16	448.88	13.36	-45.80
CC(NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1CC2CCC1CC2	REAL300000753439	1	63	0.0	-57.18	450.04	13.28	-43.90
CC(N(C)C(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)C(C)(C)C	REAL300000753465	0	59	0.0	-75.41	411.76	12.82	-62.59
CC(N(C)C(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)C(C)(C)C	REAL300000753465	1	59	0.0	-73.72	412.05	12.95	-60.77
CC(N(C)C(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C(C)(C)C	REAL300000753466	0	58	0.0	-57.50	414.65	12.60	-44.90
CC(N(C)C(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C(C)(C)C	REAL300000753466	1	58	0.0	-51.78	409.18	12.38	-39.40
CCCOC1=CC=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000753502	0	50	0.0	-64.31	371.97	9.06	-55.25
CCCOC1=CC=CC=C1NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000753522	0	57	0.0	-56.31	439.79	12.33	-43.98
CCCOC1=CC=CC=C1NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000753522	1	57	0.0	-55.89	439.50	12.29	-43.60
CC1=CN=C(OC2CCN(C(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)CC2)N=C1	REAL300000753564	0	55	0.0	-74.74	396.54	6.36	-68.38
CCC1=CSC(CC2CCN(C(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)CC2)=N1	REAL300000753625	0	58	0.0	-68.13	421.27	10.08	-58.05
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CCC(C)(C)[NH+]1CCN(C(=O)CC(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300000753749	0	55	0.0	-74.49	383.61	10.66	-63.83
CCC(C)(C)[NH+]1CCN(C(=O)CC2(C(=O)[O-])CCCCCC2)CC1	REAL300000753750	0	58	0.0	-77.22	371.21	10.65	-66.57
CCC(C)(C)[NH+]1CCN(C(=O)CC2(C(=O)[O-])CCCC2)CC1	REAL300000753751	0	52	0.0	-73.81	350.88	9.85	-63.96
CCC(C)(C)[NH+]1CCN(C(=O)CC(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300000753752	0	52	0.0	-67.66	370.80	11.12	-56.54
CCC(C)(C)[NH+]1CCN(C(=O)CC2(C(=O)[O-])CCCCC2)CC1	REAL300000753753	0	55	0.0	-73.14	365.75	10.25	-62.89
CCC(C)(C)[NH+]1CCN(C(=O)C2CC=CCC2C(=O)[O-])CC1	REAL300000753754	0	50	0.0	-54.40	340.00	8.78	-45.62
CCC(C)(C)[NH+]1CCN(C(=O)CC2(CC(=O)[O-])CCCCC2)CC1	REAL300000753755	0	58	0.0	-60.75	376.68	10.05	-50.70
CCC(C)(C)[NH+]1CCN(C(=O)CC2(CC(=O)[O-])CCCC2)CC1	REAL300000753756	0	55	0.0	-61.48	367.45	9.64	-51.84
CCC(C)(C)[NH+]1CCN(C(=O)CC(CC)(CC)C(=O)[O-])CC1	REAL300000753757	0	54	0.0	-72.24	361.09	9.49	-62.75
CCC(C)(C)[NH+]1CCN(C(=O)CC2(C(=O)[O-])CC3=CC=CC=C3C2)CC1	REAL300000753758	0	56	0.0	-69.71	391.76	12.09	-57.62
CCC(C)(C)[NH+]1CCN(C(=O)C(C)(CC(=O)[O-])C2CCCCC2)CC1	REAL300000753759	0	61	0.0	-76.36	390.20	10.76	-65.60
CCC(C)(C)[NH+]1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1	REAL300000753760	0	50	0.0	-53.79	337.30	8.85	-44.94
CCC(C)(C)[NH+]1CCN(C(=O)C2CC=CCC2C(=O)[O-])CC1	REAL300000753761	0	50	0.0	-54.40	340.00	8.78	-45.62
CCC(C)(C)[NH+]1CCN(C(=O)C2C3C=CC(CC3)C2C(=O)[O-])CC1	REAL300000753762	0	54	0.0	-56.85	361.88	10.32	-46.53
CCC(C)(C)[NH+]1CCN(C(=O)CC(C)(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300000753763	0	55	0.0	-72.09	401.09	11.70	-60.39
CCC(C)(C)[NH+]1CCN(C(=O)CC2(CC(=O)[O-])CCC2)CC1	REAL300000753764	0	52	0.0	-64.77	354.57	9.12	-55.65
CCC(C)(C)[NH+]1CCN(C(=O)C(C)OC(C)C(=O)[O-])CC1	REAL300000753765	0	49	0.0	-79.24	348.42	8.08	-71.16
CCC(C)(C)[NH+]1CCN(C(=O)CC2(C(=O)[O-])CCOC2)CC1	REAL300000753766	0	50	0.0	-74.29	345.27	7.32	-66.97
CCC(C)(C)[NH+]1CCN(C(=O)CN(CC(=O)[O-])C2=CC=C(OC)C=C2)CC1	REAL300000753767	0	58	0.0	-71.90	419.22	9.75	-62.15
CCC(C)(C)[NH+]1CCN(C(=O)CN(CC(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300000753768	0	54	0.0	-68.27	406.43	11.00	-57.27
CCC(C)(C)[NH+]1CCN(C(=O)C(C)SC(C)C(=O)[O-])CC1	REAL300000753769	0	49	0.0	-78.83	354.17	8.45	-70.38
CCC(C)(C)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])CCCC2)CC1	REAL300000753770	0	50	0.0	-60.82	348.45	10.01	-50.81
CCC(C)(C)[NH+]1CCN(C(=O)CC2(C(=O)[O-])CCCC3=CC=CC=C32)CC1	REAL300000753771	0	59	0.0	-76.71	401.80	11.87	-64.84
CCC(C)(C)[NH+]1CCN(C(=O)C2=CC(F)=C(F)C=C2C(=O)[O-])CC1	REAL300000753772	0	46	0.0	-62.29	343.25	9.68	-52.61
CCC(C)(C)[NH+]1CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])CC1	REAL300000753773	0	52	0.0	-74.63	345.15	8.75	-65.88
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CCC(C)(C)[NH+]1CCN(C(=O)C2=C(C)SC(C)=C2C(=O)[O-])CC1	REAL300000753792	0	49	0.0	-66.49	364.31	9.06	-57.43
CCC(C)(C)[NH+]1CCN(C(=O)CCCCCCC(=O)[O-])CC1	REAL300000753793	0	54	0.0	-72.91	384.10	9.95	-62.96
CCC1CC(C(=O)[O-])C(C(=O)N2CC[NH+](C(C)(C)CC)CC2)C1	REAL300000753794	0	55	0.0	-49.96	371.54	9.87	-40.09
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CCC(C)(C)[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])S2)CC1	REAL300000753797	0	47	0.0	-71.18	341.18	8.42	-62.76
CCC(C)(C)[NH+]1CCN(C(=O)C23CC2(C(=O)[O-])CCC3)CC1	REAL300000753798	0	50	0.0	-77.49	346.77	9.64	-67.85
CCC(C)(C)[NH+]1CCN(C(=O)C2C3CCC(CC3)C2C(=O)[O-])CC1	REAL300000753799	0	56	0.0	-66.00	371.14	9.72	-56.28
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CN1C=NN=C1N1CCN(C(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)CC1	REAL300000753900	0	51	0.0	-80.88	366.90	9.42	-71.46
COC1=CC=C2CN(C(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)CC2=C1	REAL300000753960	0	48	0.0	-66.57	347.39	8.31	-58.26
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CC1=NOC(C(C)N(C)C(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=N1	REAL300000754052	0	47	0.0	-71.49	340.07	5.74	-65.75
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CC1=NOC(C(C)N(C)C(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=N1	REAL300000754068	0	54	0.0	-56.05	418.77	9.46	-46.59
CC1=NOC(C(C)N(C)C(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=N1	REAL300000754068	1	54	0.0	-62.20	418.40	9.46	-52.74
CC1=CC=C(C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C(F)(F)F)O1	REAL300000754166	0	46	0.0	-65.73	364.15	8.22	-57.51
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CC1=NOC(CN(C)C(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=N1	REAL300000754464	0	44	0.0	-74.39	325.85	5.45	-68.94
CC1=NOC(CN(C)C(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=N1	REAL300000754472	0	52	0.0	-74.67	402.27	9.49	-65.18
CC1=NOC(CN(C)C(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=N1	REAL300000754472	1	52	0.0	-82.40	402.45	9.10	-73.30
CC1=NOC(CN(C)C(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=N1	REAL300000754474	0	51	0.0	-61.12	400.97	9.14	-51.98
CC1=NOC(CN(C)C(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=N1	REAL300000754474	1	51	0.0	-64.49	400.53	9.10	-55.39
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CCCC1(C)CCCN(C(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300000811460	0	62	0.0	-55.80	441.13	14.09	-41.71
CCCC1(C)CCCN(C(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300000811460	1	62	0.0	-56.14	441.58	14.04	-42.10
CC1CCCC(C)N(C(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C1	REAL300000811486	0	52	0.0	-63.45	336.74	9.16	-54.29
CC1CCCC(C)N(C(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)C1	REAL300000811494	0	60	0.0	-62.94	397.09	12.29	-50.65
CC1CCCC(C)N(C(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)C1	REAL300000811494	1	60	0.0	-60.17	397.75	12.86	-47.31
CC1CCCC(C)N(C(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300000811496	0	59	0.0	-55.46	421.69	13.20	-42.26
CC1CCCC(C)N(C(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300000811496	1	59	0.0	-59.52	422.53	13.26	-46.26
C[NH+]1CCC(CC(=O)[O-])(C(=O)N2CC3C2C2CCC3C2)CC1	REAL300000811520	0	48	0.0	-69.13	330.10	9.48	-59.65
O=C([O-])C12CCC1(C(=O)N1CC3C1C1CCC3C1)C[N@H+](CC1=CC=CC=C1)C2	REAL300000811528	0	56	0.0	-79.71	409.39	13.33	-66.38
O=C([O-])C12CCC1(C(=O)N1CC3C1C1CCC3C1)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000811528	1	56	0.0	-80.12	395.84	13.63	-66.49
O=C([O-])C1(CC(=O)N2CC3C2C2CCC3C2)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000811530	0	55	0.0	-57.78	396.26	13.60	-44.18
O=C([O-])C1(CC(=O)N2CC3C2C2CCC3C2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000811530	1	55	0.0	-57.22	403.10	13.22	-44.00
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=NC(C3=CC=CC(Cl)=C3)=NO2)CC1	REAL300000811570	0	48	0.0	-63.76	393.27	7.36	-56.40
CN(C(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1CCCN(C2=CC=CC=C2)C1=O	REAL300000811683	0	57	0.0	-59.52	404.01	10.54	-48.98
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC=C2OC(C)(C)C)CC1	REAL300000811748	0	53	0.0	-64.24	378.54	9.21	-55.03
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(CNS(C)(=O)=O)C=C2)CC1	REAL300000811812	0	51	0.0	-72.34	399.88	4.76	-67.58
CC(OC1=CC=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC=C1	REAL300000811871	0	57	0.0	-63.68	425.91	11.99	-51.69
CC1=CC=CC(C2CCCCCN2C(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000811930	0	59	0.0	-65.61	398.47	12.30	-53.31
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=NC(C(F)(F)F)=CS2)CC1	REAL300000811998	0	42	0.0	-58.35	351.38	6.38	-51.97
CC(C)N1C2=CC=CC=C2N=C1CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000812064	0	55	0.0	-58.77	407.35	9.70	-49.07
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=NC2=CC=CC=C2N1C	REAL300000812134	0	52	0.0	-63.64	392.09	9.21	-54.43
CC1=C(C)SC(C(C)(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=N1	REAL300000812204	0	51	0.0	-62.89	381.89	7.79	-55.10
C[NH+]1CCC(CC(=O)[O-])(C(=O)N2CCSCC2C2=CC=C(Cl)C=C2)CC1	REAL300000812265	0	51	0.0	-67.07	380.23	11.18	-55.89
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2(C3=NC=CS3)CCCC2)CC1	REAL300000812331	0	49	0.0	-65.25	361.95	8.22	-57.03
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(OCC(C)(C)O)C=C2)CC1	REAL300000812398	0	54	0.0	-65.35	402.88	6.56	-58.79
CC(CC1=CC=C(Cl)C=C1)N(C)C(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000812465	0	52	0.0	-56.35	370.47	10.68	-45.67
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCCC2CC2=CC=CC=C2)CC1	REAL300000812535	0	56	0.0	-63.86	410.57	11.59	-52.27
COC(C1=CC=C(Cl)C=C1)C(C)NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000812600	0	53	0.0	-67.55	409.35	9.33	-58.22
C[NH+]1CCC(CC(=O)[O-])(C(=O)N2CCC(CN3CCCCC3=O)CC2)CC1	REAL300000812662	0	60	0.0	-67.21	410.84	9.62	-57.59
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(CC2=CC=CC=C2)C2=CC=CS2)CC1	REAL300000812725	0	53	0.0	-64.65	415.52	12.11	-52.54
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC(C)(C)CC2=CC=CC=C2)CC1	REAL300000812790	0	55	0.0	-64.06	395.69	10.82	-53.24
C[NH+]1CCC(CC(=O)[O-])(C(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)CC1	REAL300000812852	0	46	0.0	-68.52	350.01	8.66	-59.86
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(COCC3=CC=CC=C3)C=C2)CC1	REAL300000812911	0	57	0.0	-69.38	436.78	11.68	-57.70
CCOC1CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C12CCCC2	REAL300000812973	0	57	0.0	-63.42	406.02	9.47	-53.95
CC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1OCC(F)(F)F	REAL300000813088	0	50	0.0	-64.16	390.82	9.37	-54.79
CSC1CCCC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C1	REAL300000813139	0	50	0.0	-64.61	369.43	8.91	-55.70
CSC1CCCC(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300000813157	0	57	0.0	-56.45	438.43	12.08	-44.37
CSC1CCCC(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300000813157	1	57	0.0	-54.68	430.46	12.51	-42.17
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(COC3CCCC3)C=C2)CC1	REAL300000813292	0	57	0.0	-62.57	421.42	10.72	-51.85
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=NOC(C(C)(C)C)=N2)CC1	REAL300000813437	0	50	0.0	-64.84	379.41	5.51	-59.33
C[NH+]1CCC(CC(=O)[O-])(C(=O)N2CCC(NC(=O)C3=CC=CC=C3)CC2)CC1	REAL300000813544	0	57	0.0	-64.96	409.87	9.04	-55.92
CN(C(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1CCN(C)C1=O	REAL300000813590	0	47	0.0	-82.40	333.27	6.41	-75.99
CN(C(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)C1CCN(C)C1=O	REAL300000813598	0	55	0.0	-78.11	406.69	10.18	-67.93
CN(C(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)C1CCN(C)C1=O	REAL300000813598	1	55	0.0	-94.23	409.93	9.61	-84.62
CN(C(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1CCN(C)C1=O	REAL300000813600	0	54	0.0	-61.27	408.78	10.09	-51.18
CN(C(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1CCN(C)C1=O	REAL300000813600	1	54	0.0	-69.21	405.35	10.11	-59.10
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(C)(C)C2=CC=CC(F)=C2)CC1	REAL300000813638	0	49	0.0	-61.92	358.98	9.30	-52.62
CC(C)(NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1=CC=CC(F)=C1	REAL300000813658	0	56	0.0	-53.79	427.26	12.59	-41.20
CC(C)(NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=CC(F)=C1	REAL300000813658	1	56	0.0	-54.56	426.89	12.57	-41.99
CC1=CC=CC(C(C)(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000813696	0	52	0.0	-62.09	373.13	10.01	-52.08
CC1=CC=CC(C(C)(C)NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300000813716	0	59	0.0	-54.06	442.26	13.20	-40.86
CC1=CC=CC(C(C)(C)NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300000813716	1	59	0.0	-53.80	441.91	13.16	-40.64
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(C)(C)C2=CC=CC(Cl)=C2)CC1	REAL300000813762	0	49	0.0	-60.88	369.31	9.74	-51.14
CCCCC(COC)NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000813811	0	52	0.0	-61.13	382.73	7.60	-53.53
CCCCC(COC)NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000813819	0	60	0.0	-67.36	456.80	10.21	-57.15
CCCCC(COC)NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000813819	1	60	0.0	-63.63	455.64	10.29	-53.34
CCCCC(COC)NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000813821	0	59	0.0	-55.83	452.12	10.52	-45.31
CCCCC(COC)NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000813821	1	59	0.0	-53.73	451.01	10.83	-42.90
CC1=CC=C(C(C)CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000813859	0	52	0.0	-64.95	384.47	10.18	-54.77
CC1=CC=C(C(C)CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000813879	0	59	0.0	-58.67	453.06	13.44	-45.23
CC1=CC=C(C(C)CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)C=C1	REAL300000813879	1	59	0.0	-59.32	451.29	13.46	-45.86
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2CCCOC2C(C)(C)C)CC1	REAL300000813944	0	59	0.0	-66.46	397.32	8.42	-58.04
CC(C)N1C2=CC=CC=C2N=C1C(C)NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000814008	0	58	0.0	-64.43	426.46	10.48	-53.95
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC(C)(C)C2=CC=CC(F)=C2)CC1	REAL300000814073	0	52	0.0	-63.46	382.06	10.05	-53.41
CSCC(C)NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000814117	0	51	0.0	-67.68	403.07	9.83	-57.85
CSCC(C)NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000814117	1	51	0.0	-62.92	403.65	9.99	-52.93
CSCC(C)NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000814118	0	50	0.0	-56.92	396.79	10.51	-46.41
CSCC(C)NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000814118	1	50	0.0	-58.90	399.25	10.47	-48.43
CCC1=CC=C(C2CCCCCN2C(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)O1	REAL300000814164	0	59	0.0	-69.27	402.28	12.18	-57.09
CC1=CC=C(C2CCCCCN2C(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)O1	REAL300000814231	0	56	0.0	-69.62	381.73	11.42	-58.20
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2(C3=CC=CC=C3F)CC2)CC1	REAL300000814292	0	47	0.0	-65.72	357.10	9.16	-56.56
O=C([O-])C1(CC(=O)NC2(C3=CC=CC=C3F)CC2)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000814312	0	54	0.0	-49.85	421.68	12.45	-37.40
O=C([O-])C1(CC(=O)NC2(C3=CC=CC=C3F)CC2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000814312	1	54	0.0	-55.84	422.25	12.43	-43.41
CC1=CC=C(CC(C)NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)S1	REAL300000814369	0	49	0.0	-61.13	379.44	9.74	-51.39
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(CC2=CC=CC=C2)C2CC2)CC1	REAL300000814432	0	53	0.0	-65.52	386.75	11.14	-54.38
C[NH+]1CCC(CC(=O)[O-])(C(=O)N2CCN(C(=O)C3=CC=CC=C3F)CC2)CC1	REAL300000814505	0	54	0.0	-81.01	390.85	9.37	-71.64
CC1=CC=CC=C1C1CC(C)N(C(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C1	REAL300000814572	0	56	0.0	-65.23	391.06	11.58	-53.65
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(C2=CC=CS2)C2=CC=CS2)CC1	REAL300000814638	0	47	0.0	-62.21	384.58	10.28	-51.93
CCC(C)C(C)NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000814679	0	56	0.0	-73.92	411.27	11.55	-62.37
CCC(C)C(C)NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000814679	1	56	0.0	-68.39	410.00	10.43	-57.96
CCC(C)C(C)NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000814680	0	55	0.0	-56.48	410.50	11.33	-45.15
CCC(C)C(C)NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000814680	1	55	0.0	-56.03	405.78	10.99	-45.04
CCCC(O)(CCC)CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000814751	0	55	0.0	-62.95	391.50	6.52	-56.43
CCCC(O)(CCC)CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000814769	0	62	0.0	-54.98	459.50	9.67	-45.31
CCCC(O)(CCC)CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000814769	1	62	0.0	-58.05	459.64	9.78	-48.27
CNC(=O)CC1CCN(C(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)CC1	REAL300000814808	0	53	0.0	-71.74	369.99	6.47	-65.27
C[NH+]1CCC(CC(=O)[O-])(C(=O)N2CCC(OC(C)(C)C)CC2)CC1	REAL300000814866	0	56	0.0	-70.87	379.42	8.72	-62.15
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCC3=C(Cl)C=CC=C32)CC1	REAL300000814930	0	47	0.0	-60.35	365.21	9.94	-50.41
CCCN(C(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1CCC2=CC=CC=C2C1	REAL300000814995	0	59	0.0	-66.24	400.55	12.37	-53.87
CC1=CC=C2C(=C1)CCC2NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000815052	0	50	0.0	-68.40	370.20	10.11	-58.29
CC1=CC=C2C(=C1)CCC2NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000815071	0	57	0.0	-56.83	439.31	13.29	-43.54
CC1=CC=C2C(=C1)CCC2NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000815071	1	57	0.0	-54.31	434.40	13.25	-41.06
C[NH+]1CCC(CC(=O)[O-])(C(=O)N2CCOC3=CC=CC=C3C2)CC1	REAL300000815109	0	48	0.0	-65.20	340.93	8.62	-56.58
O=C([O-])C1(CC(=O)N2CCOC3=CC=CC=C3C2)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000815129	0	55	0.0	-56.43	415.24	12.62	-43.81
O=C([O-])C1(CC(=O)N2CCOC3=CC=CC=C3C2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000815129	1	55	0.0	-56.87	415.94	12.61	-44.26
CC1=CC=CC=C1C1(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)CCOCC1	REAL300000815201	0	60	0.0	-66.46	413.40	9.51	-56.95
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(C3=CC=CC(Cl)=C3)CCCC2)CC1	REAL300000815261	0	56	0.0	-61.95	416.78	12.27	-49.68
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(C3=CC=C(Cl)C=C3)CCCC2)CC1	REAL300000815321	0	56	0.0	-62.45	415.25	12.26	-50.19
CC1CCCC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C1	REAL300000815367	0	52	0.0	-63.49	361.52	9.00	-54.49
CC1CCCC(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)C1	REAL300000815375	0	60	0.0	-75.45	435.17	11.86	-63.59
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O=C([O-])C(CC(=O)NC[C@H]1CCCC[N@@H+]1CC1=CC=CC=C1)C1CCCCC1	REAL300000932116	0	62	0.0	-70.62	442.58	13.21	-57.41
O=C([O-])C(CC(=O)NC[C@H]1CCCC[N@H+]1CC1=CC=CC=C1)C1CCCCC1	REAL300000932116	1	62	0.0	-73.88	438.88	12.37	-61.51
O=C([O-])CCCCC(=O)NC[C@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932117	0	52	0.0	-71.17	394.03	10.57	-60.60
O=C([O-])CCCCC(=O)NC[C@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932117	1	52	0.0	-71.73	389.76	9.89	-61.84
O=C([O-])C1=C(C(=O)NC[C@H]2CCCC[N@@H+]2CC2=CC=CC=C2)CCCCCC1	REAL300000932118	0	60	0.0	-79.22	420.65	13.56	-65.66
O=C([O-])C1=C(C(=O)NC[C@H]2CCCC[N@H+]2CC2=CC=CC=C2)CCCCCC1	REAL300000932118	1	60	0.0	-81.08	418.26	12.95	-68.13
O=C([O-])C(CC(=O)NC[C@H]1CCCC[N@@H+]1CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300000932119	0	59	0.0	-68.39	438.82	13.90	-54.49
O=C([O-])C(CC(=O)NC[C@H]1CCCC[N@H+]1CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300000932119	1	59	0.0	-67.26	433.29	13.09	-54.17
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(C3=CC=CC(Cl)=C3)CCC2)CC1	REAL300000932154	0	53	0.0	-59.74	387.76	11.52	-48.22
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2CCC23CCOCC3)CC1	REAL300000932260	0	54	0.0	-66.28	382.41	7.58	-58.70
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2CC3(CO2)CCOCC3)CC1	REAL300000932324	0	55	0.0	-67.70	391.35	5.98	-61.72
CC(CC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300000932403	0	59	0.0	-72.12	428.26	12.68	-59.44
CC(CC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300000932403	1	59	0.0	-74.38	437.14	13.34	-61.04
O=C([O-])C1(CC(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)CCCCCC1	REAL300000932404	0	62	0.0	-74.56	419.54	12.10	-62.46
O=C([O-])C1(CC(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)CCCCCC1	REAL300000932404	1	62	0.0	-70.19	424.02	12.81	-57.38
O=C([O-])C1(CC(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)CCCC1	REAL300000932405	0	56	0.0	-70.83	402.83	11.36	-59.47
O=C([O-])C1(CC(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)CCCC1	REAL300000932405	1	56	0.0	-72.91	406.90	12.03	-60.88
CC(C)(CC(=O)[O-])CC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932406	0	55	0.0	-71.46	385.74	9.94	-61.52
CC(C)(CC(=O)[O-])CC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932406	1	55	0.0	-72.46	394.82	10.62	-61.84
O=C([O-])C(CC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1)C1=CC=CC=C1	REAL300000932407	0	56	0.0	-66.47	419.17	12.59	-53.88
O=C([O-])C(CC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1)C1=CC=CC=C1	REAL300000932407	1	56	0.0	-67.87	424.94	12.77	-55.10
O=C(CC1(C(=O)[O-])CCCCC1)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932408	0	59	0.0	-70.46	412.61	11.67	-58.79
O=C(CC1(C(=O)[O-])CCCCC1)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932408	1	59	0.0	-73.86	417.01	12.39	-61.47
O=C([O-])C1CC=CCC1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932409	0	54	0.0	-46.17	389.20	10.93	-35.24
O=C([O-])C1CC=CCC1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932409	1	54	0.0	-51.71	393.13	11.59	-40.12
O=C([O-])CCC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932410	0	46	0.0	-63.38	341.99	8.34	-55.04
O=C([O-])CCC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932410	1	46	0.0	-65.34	350.97	9.02	-56.32
O=C([O-])CC1(CC(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)CCCCC1	REAL300000932411	0	62	0.0	-60.19	420.52	11.55	-48.64
O=C([O-])CC1(CC(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)CCCCC1	REAL300000932411	1	62	0.0	-76.44	429.43	12.21	-64.23
O=C([O-])CC1(CC(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)CCCC1	REAL300000932412	0	59	0.0	-63.64	412.04	11.13	-52.51
O=C([O-])CC1(CC(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)CCCC1	REAL300000932412	1	59	0.0	-62.69	422.28	11.45	-51.24
O=C([O-])CSCC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932413	0	47	0.0	-74.19	369.31	8.86	-65.33
O=C([O-])CSCC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932413	1	47	0.0	-74.32	373.83	9.58	-64.74
CCC(CC)(CC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000932414	0	58	0.0	-68.61	400.28	11.06	-57.55
CCC(CC)(CC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000932414	1	58	0.0	-70.26	413.96	11.68	-58.58
CC(C)(CC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000932415	0	52	0.0	-64.15	372.55	9.43	-54.72
CC(C)(CC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000932415	1	52	0.0	-66.31	381.64	10.11	-56.20
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932416	0	54	0.0	-49.94	389.25	10.54	-39.40
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932416	1	54	0.0	-72.99	392.49	11.91	-61.08
O=C([O-])C1CC=CCC1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932417	0	54	0.0	-46.17	389.20	10.93	-35.24
O=C([O-])C1CC=CCC1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932417	1	54	0.0	-51.71	393.13	11.59	-40.12
O=C([O-])C1CCC(C(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)O1	REAL300000932418	0	51	0.0	-80.81	383.31	9.41	-71.40
O=C([O-])C1CCC(C(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)O1	REAL300000932418	1	51	0.0	-76.37	387.20	10.08	-66.29
O=C([O-])C1C2C=CC(CC2)C1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932419	0	58	0.0	-51.76	413.45	11.34	-40.42
O=C([O-])C1C2C=CC(CC2)C1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932419	1	58	0.0	-52.49	415.87	12.62	-39.87
O=C([O-])CC1(CC(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)CCC1	REAL300000932420	0	56	0.0	-65.12	402.91	10.54	-54.58
O=C([O-])CC1(CC(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)CCC1	REAL300000932420	1	56	0.0	-61.71	407.14	11.25	-50.46
CC(OC(C)C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000932421	0	53	0.0	-77.98	400.47	9.74	-68.24
CC(OC(C)C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000932421	1	53	0.0	-77.87	405.05	10.48	-67.39
O=C(CC1(C(=O)[O-])CCOC1)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932422	0	54	0.0	-72.44	389.10	8.56	-63.88
O=C(CC1(C(=O)[O-])CCOC1)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932422	1	54	0.0	-63.82	394.95	9.47	-54.35
O=C([O-])C1(CC(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)CCC1	REAL300000932423	0	53	0.0	-71.55	386.24	10.85	-60.70
O=C([O-])C1(CC(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)CCC1	REAL300000932423	1	53	0.0	-73.35	390.52	11.52	-61.83
CC(SC(C)C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000932424	0	53	0.0	-78.19	405.85	10.00	-68.19
CC(SC(C)C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300000932424	1	53	0.0	-77.70	410.38	10.72	-66.98
O=C([O-])C1=C(C(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)CCCC1	REAL300000932425	0	54	0.0	-79.77	389.77	12.00	-67.77
O=C([O-])C1=C(C(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)CCCC1	REAL300000932425	1	54	0.0	-79.63	398.73	12.67	-66.96
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932426	0	50	0.0	-74.49	392.43	11.38	-63.11
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932426	1	50	0.0	-62.90	396.64	12.01	-50.89
CC(CC(=O)[O-])CC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932427	0	52	0.0	-73.76	380.56	9.52	-64.24
CC(CC(=O)[O-])CC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932427	1	52	0.0	-73.62	384.97	10.23	-63.39
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932428	0	56	0.0	-72.94	390.27	11.17	-61.77
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932428	1	56	0.0	-71.46	401.31	11.20	-60.26
O=C([O-])C1CC(C(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300000932429	0	50	0.0	-72.83	368.72	9.53	-63.30
O=C([O-])C1CC(C(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)C1	REAL300000932429	1	50	0.0	-74.95	377.62	10.17	-64.78
CC1=CC=C(C)C(C(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)=C1C(=O)[O-]	REAL300000932430	0	56	0.0	-65.86	416.66	11.58	-54.28
CC1=CC=C(C)C(C(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)=C1C(=O)[O-]	REAL300000932430	1	56	0.0	-68.44	431.30	11.86	-56.58
CC1(C)C(C(=O)[O-])C1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932431	0	53	0.0	-66.90	388.69	10.04	-56.86
CC1(C)C(C(=O)[O-])C1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932431	1	53	0.0	-60.27	391.73	10.71	-49.56
O=C([O-])C1CCCC1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932432	0	53	0.0	-70.02	388.32	10.01	-60.01
O=C([O-])C1CCCC1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932432	1	53	0.0	-71.20	392.94	10.73	-60.47
CC(C)CC(C)(CC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932433	0	61	0.0	-59.64	427.01	11.64	-48.00
CC(C)CC(C)(CC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932433	1	61	0.0	-47.54	422.99	12.44	-35.10
CCC(C)(CC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932434	0	55	0.0	-68.82	391.56	9.72	-59.10
CCC(C)(CC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932434	1	55	0.0	-68.23	391.89	10.28	-57.95
CC(C)(SCC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932436	0	53	0.0	-76.75	397.08	10.03	-66.72
CC(C)(SCC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932436	1	53	0.0	-77.46	406.09	10.69	-66.77
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932437	0	55	0.0	-53.75	394.11	10.99	-42.76
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932437	1	55	0.0	-53.08	400.47	11.56	-41.52
O=C([O-])[C@]1(C2=CC=CC=C2)C[C@@H]1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932438	0	57	0.0	-59.80	418.21	12.00	-47.80
O=C([O-])[C@]1(C2=CC=CC=C2)C[C@@H]1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932438	1	57	0.0	-71.20	432.92	13.78	-57.42
O=C([O-])[C@H]1CCC[C@@H](C(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300000932439	0	56	0.0	-80.37	405.99	10.68	-69.69
O=C([O-])[C@H]1CCC[C@@H](C(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)C1	REAL300000932439	1	56	0.0	-79.53	410.36	11.38	-68.15
O=C([O-])C1CC1(C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1)C1=CC=CC=C1	REAL300000932440	0	57	0.0	-68.30	427.97	12.35	-55.95
O=C([O-])C1CC1(C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1)C1=CC=CC=C1	REAL300000932440	1	57	0.0	-53.92	438.02	12.46	-41.46
CC(C)CC(CC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932441	0	58	0.0	-59.21	408.79	11.27	-47.94
CC(C)CC(CC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932441	1	58	0.0	-64.30	421.33	11.42	-52.88
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932442	0	58	0.0	-64.93	411.41	11.19	-53.74
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932442	1	58	0.0	-63.72	418.16	11.48	-52.24
CC1=CC=C(C(CC(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300000932443	0	59	0.0	-66.72	440.58	13.27	-53.45
CC1=CC=C(C(CC(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300000932443	1	59	0.0	-68.13	446.35	13.44	-54.69
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932444	0	47	0.0	-75.72	353.45	9.97	-65.75
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932444	1	47	0.0	-75.76	357.39	10.62	-65.14
CC(C)(OCC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932445	0	53	0.0	-79.40	387.29	9.54	-69.86
CC(C)(OCC(=O)[O-])C(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932445	1	53	0.0	-79.95	396.29	10.20	-69.75
CC1=C(C(=O)[O-])C(C(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)=C(C)S1	REAL300000932446	0	53	0.0	-67.72	411.58	10.57	-57.15
CC1=C(C(=O)[O-])C(C(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)=C(C)S1	REAL300000932446	1	53	0.0	-65.47	417.94	10.92	-54.55
O=C([O-])CCCCCCC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300000932447	0	58	0.0	-74.43	432.91	11.46	-62.97
O=C([O-])CCCCCCC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932447	1	58	0.0	-73.53	436.86	12.13	-61.40
CCC1CC(C(=O)[O-])C(C(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300000932448	0	59	0.0	-71.07	423.65	11.32	-59.75
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O=C([O-])CCCCC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1	REAL300000932460	1	52	0.0	-71.13	393.97	10.58	-60.55
O=C([O-])C1=C(C(=O)NC[C@@H]2CCCC[N@@H+]2CC2=CC=CC=C2)CCCCCC1	REAL300000932461	0	60	0.0	-79.58	413.33	12.97	-66.61
O=C([O-])C1=C(C(=O)NC[C@@H]2CCCC[N@H+]2CC2=CC=CC=C2)CCCCCC1	REAL300000932461	1	60	0.0	-79.21	422.41	13.64	-65.57
O=C([O-])C(CC(=O)NC[C@@H]1CCCC[N@@H+]1CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300000932462	0	59	0.0	-65.59	434.20	13.18	-52.41
O=C([O-])C(CC(=O)NC[C@@H]1CCCC[N@H+]1CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300000932462	1	59	0.0	-64.24	438.61	13.89	-50.35
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC[C@@H]2CC=CC[C@H]2C(F)(F)F)CC1	REAL300000932500	0	50	0.0	-63.31	371.53	9.16	-54.15
CC(CC(=O)NCC1CC[N@@H+]1C1CCCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300000932531	0	59	0.0	-70.62	413.04	11.56	-59.06
CC(CC(=O)NCC1CC[N@H+]1C1CCCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300000932531	1	59	0.0	-78.71	408.57	10.63	-68.08
O=C(CC1(C(=O)[O-])CCCCCC1)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932532	0	62	0.0	-73.05	406.49	10.79	-62.26
O=C(CC1(C(=O)[O-])CCCCCC1)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932532	1	62	0.0	-72.02	377.28	10.38	-61.64
O=C(CC1(C(=O)[O-])CCCC1)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932533	0	56	0.0	-73.51	389.24	9.99	-63.52
O=C(CC1(C(=O)[O-])CCCC1)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932533	1	56	0.0	-77.19	379.42	8.63	-68.56
CC(C)(CC(=O)[O-])CC(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932534	0	55	0.0	-72.31	374.53	8.75	-63.56
CC(C)(CC(=O)[O-])CC(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932534	1	55	0.0	-75.54	364.39	9.05	-66.49
O=C([O-])C(CC(=O)NCC1CC[N@@H+]1C1CCCCCC1)C1=CC=CC=C1	REAL300000932535	0	56	0.0	-66.56	406.01	11.27	-55.29
O=C([O-])C(CC(=O)NCC1CC[N@H+]1C1CCCCCC1)C1=CC=CC=C1	REAL300000932535	1	56	0.0	-74.90	396.40	10.06	-64.84
O=C(CC1(C(=O)[O-])CCCCC1)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932536	0	59	0.0	-74.79	399.49	10.32	-64.47
O=C(CC1(C(=O)[O-])CCCCC1)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932536	1	59	0.0	-81.68	388.78	9.77	-71.91
O=C([O-])C1CC=CCC1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932537	0	54	0.0	-78.62	387.66	9.47	-69.15
O=C([O-])C1CC=CCC1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932537	1	54	0.0	-52.24	354.91	9.58	-42.66
O=C([O-])CC1(CC(=O)NCC2CC[N@@H+]2C2CCCCCC2)CCCCC1	REAL300000932538	0	62	0.0	-66.97	415.65	10.31	-56.66
O=C([O-])CC1(CC(=O)NCC2CC[N@H+]2C2CCCCCC2)CCCCC1	REAL300000932538	1	62	0.0	-66.62	409.55	9.89	-56.73
O=C([O-])CC1(CC(=O)NCC2CC[N@@H+]2C2CCCCCC2)CCCC1	REAL300000932539	0	59	0.0	-60.77	402.17	9.79	-50.98
O=C([O-])CC1(CC(=O)NCC2CC[N@H+]2C2CCCCCC2)CCCC1	REAL300000932539	1	59	0.0	-65.29	391.80	9.08	-56.21
O=C([O-])CSCC(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932540	0	47	0.0	-74.50	353.53	7.71	-66.79
O=C([O-])CSCC(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932540	1	47	0.0	-74.12	353.45	7.69	-66.43
CCC(CC)(CC(=O)NCC1CC[N@@H+]1C1CCCCCC1)C(=O)[O-]	REAL300000932541	0	58	0.0	-73.13	400.27	9.81	-63.32
CCC(CC)(CC(=O)NCC1CC[N@H+]1C1CCCCCC1)C(=O)[O-]	REAL300000932541	1	58	0.0	-70.28	392.31	9.99	-60.29
O=C([O-])C1(CC(=O)NCC2CC[N@@H+]2C2CCCCCC2)CC2=CC=CC=C2C1	REAL300000932542	0	60	0.0	-73.28	428.87	11.92	-61.36
O=C([O-])C1(CC(=O)NCC2CC[N@H+]2C2CCCCCC2)CC2=CC=CC=C2C1	REAL300000932542	1	60	0.0	-76.36	417.31	11.50	-64.86
CC(CC(=O)[O-])(C(=O)NCC1CC[N@@H+]1C1CCCCCC1)C1CCCCC1	REAL300000932543	0	65	0.0	-62.92	433.18	10.96	-51.96
CC(CC(=O)[O-])(C(=O)NCC1CC[N@H+]1C1CCCCCC1)C1CCCCC1	REAL300000932543	1	65	0.0	-59.77	430.35	11.50	-48.27
CC(C)(CC(=O)NCC1CC[N@@H+]1C1CCCCCC1)C(=O)[O-]	REAL300000932544	0	52	0.0	-66.54	363.97	8.08	-58.46
CC(C)(CC(=O)NCC1CC[N@H+]1C1CCCCCC1)C(=O)[O-]	REAL300000932544	1	52	0.0	-68.34	353.07	7.39	-60.95
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932545	0	54	0.0	-46.26	365.10	9.52	-36.74
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932545	1	54	0.0	-83.46	366.70	9.86	-73.60
O=C([O-])C1CC=CCC1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932546	0	54	0.0	-78.62	387.66	9.47	-69.15
O=C([O-])C1CC=CCC1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932546	1	54	0.0	-52.24	354.91	9.58	-42.66
O=C([O-])C1CCC(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)O1	REAL300000932547	0	51	0.0	-83.84	359.78	8.59	-75.25
O=C([O-])C1CCC(C(=O)NCC2CC[N@H+]2C2CCCCCC2)O1	REAL300000932547	1	51	0.0	-86.28	358.77	7.32	-78.96
O=C([O-])C1C2C=CC(CC2)C1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932548	0	58	0.0	-55.25	394.90	9.44	-45.81
O=C([O-])C1C2C=CC(CC2)C1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932548	1	58	0.0	-49.87	374.09	9.60	-40.27
O=C([O-])CC1(CC(=O)NCC2CC[N@@H+]2C2CCCCCC2)CCC1	REAL300000932549	0	56	0.0	-66.43	390.05	9.18	-57.25
O=C([O-])CC1(CC(=O)NCC2CC[N@H+]2C2CCCCCC2)CCC1	REAL300000932549	1	56	0.0	-60.28	380.11	8.53	-51.75
CC(OC(C)C(=O)NCC1CC[N@@H+]1C1CCCCCC1)C(=O)[O-]	REAL300000932550	0	53	0.0	-79.70	388.53	8.28	-71.42
CC(OC(C)C(=O)NCC1CC[N@H+]1C1CCCCCC1)C(=O)[O-]	REAL300000932550	1	53	0.0	-81.63	375.60	7.81	-73.82
O=C(CC1(C(=O)[O-])CCOC1)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932551	0	54	0.0	-74.72	384.67	7.60	-67.12
O=C(CC1(C(=O)[O-])CCOC1)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932551	1	54	0.0	-77.34	367.12	6.80	-70.54
O=C(CC1(C(=O)[O-])CCC1)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932552	0	53	0.0	-74.14	372.66	9.46	-64.68
O=C(CC1(C(=O)[O-])CCC1)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932552	1	53	0.0	-72.91	370.91	9.12	-63.79
CC(SC(C)C(=O)NCC1CC[N@@H+]1C1CCCCCC1)C(=O)[O-]	REAL300000932553	0	53	0.0	-78.04	394.31	8.52	-69.52
CC(SC(C)C(=O)NCC1CC[N@H+]1C1CCCCCC1)C(=O)[O-]	REAL300000932553	1	53	0.0	-80.31	381.64	8.00	-72.31
O=C([O-])C1=C(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)CCCC1	REAL300000932554	0	54	0.0	-62.09	387.38	10.13	-51.96
O=C([O-])C1=C(C(=O)NCC2CC[N@H+]2C2CCCCCC2)CCCC1	REAL300000932554	1	54	0.0	-86.90	370.64	9.96	-76.94
O=C([O-])C1(CC(=O)NCC2CC[N@@H+]2C2CCCCCC2)CCCC2=CC=CC=C21	REAL300000932555	0	63	0.0	-74.89	437.45	11.93	-62.96
O=C([O-])C1(CC(=O)NCC2CC[N@H+]2C2CCCCCC2)CCCC2=CC=CC=C21	REAL300000932555	1	63	0.0	-77.68	426.74	11.25	-66.43
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932556	0	50	0.0	-65.76	384.76	10.12	-55.64
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932556	1	50	0.0	-55.47	370.65	8.43	-47.04
CC(CC(=O)[O-])CC(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932557	0	52	0.0	-74.02	364.78	8.37	-65.65
CC(CC(=O)[O-])CC(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932557	1	52	0.0	-77.49	354.59	8.66	-68.83
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932558	0	56	0.0	-78.37	373.14	9.23	-69.14
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932558	1	56	0.0	-73.92	387.43	9.92	-64.00
O=C([O-])C1CC(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)C1	REAL300000932559	0	50	0.0	-75.66	360.09	8.15	-67.51
O=C([O-])C1CC(C(=O)NCC2CC[N@H+]2C2CCCCCC2)C1	REAL300000932559	1	50	0.0	-81.17	349.16	7.45	-73.72
CC1=CC=C(C)C(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)=C1C(=O)[O-]	REAL300000932560	0	56	0.0	-61.04	408.57	10.22	-50.82
CC1=CC=C(C)C(C(=O)NCC2CC[N@H+]2C2CCCCCC2)=C1C(=O)[O-]	REAL300000932560	1	56	0.0	-71.02	408.73	10.30	-60.72
CC1(C)C(C(=O)[O-])C1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932561	0	53	0.0	-61.12	372.01	8.86	-52.26
CC1(C)C(C(=O)[O-])C1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932561	1	53	0.0	-64.09	372.54	8.39	-55.70
O=C([O-])C1CCCC1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932562	0	53	0.0	-74.87	378.52	8.93	-65.94
O=C([O-])C1CCCC1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932562	1	53	0.0	-51.09	368.81	9.39	-41.70
CC(CC(=O)[O-])(C(=O)NCC1CC[N@@H+]1C1CCCCCC1)C1=CSC=C1	REAL300000932563	0	56	0.0	-63.65	410.68	10.32	-53.33
CC(CC(=O)[O-])(C(=O)NCC1CC[N@H+]1C1CCCCCC1)C1=CSC=C1	REAL300000932563	1	56	0.0	-68.94	385.33	9.86	-59.08
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932564	0	61	0.0	-62.36	410.44	10.34	-52.02
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932564	1	61	0.0	-66.75	418.28	10.42	-56.33
CC(CC(=O)[O-])(C(=O)NCC1CC[N@@H+]1C1CCCCCC1)C1=CC=C(F)C=C1	REAL300000932565	0	59	0.0	-66.98	419.82	11.32	-55.66
CC(CC(=O)[O-])(C(=O)NCC1CC[N@H+]1C1CCCCCC1)C1=CC=C(F)C=C1	REAL300000932565	1	59	0.0	-71.47	397.96	11.17	-60.30
CCC(C)(CC(=O)[O-])C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932566	0	55	0.0	-69.60	378.91	8.23	-61.37
CCC(C)(CC(=O)[O-])C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932566	1	55	0.0	-70.05	383.21	8.61	-61.44
CC(C)(SCC(=O)[O-])C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932568	0	53	0.0	-78.13	385.34	8.84	-69.29
CC(C)(SCC(=O)[O-])C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932568	1	53	0.0	-78.85	393.33	8.87	-69.98
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O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932569	1	55	0.0	-50.12	384.93	9.85	-40.27
O=C([O-])C1(CC(=O)NCC2CC[N@@H+]2C2CCCCCC2)CCC2=CC=CC=C21	REAL300000932570	0	60	0.0	-71.59	423.58	12.08	-59.51
O=C([O-])C1(CC(=O)NCC2CC[N@H+]2C2CCCCCC2)CCC2=CC=CC=C21	REAL300000932570	1	60	0.0	-78.72	415.72	11.18	-67.54
O=C([O-])[C@]1(C2=CC=CC=C2)C[C@@H]1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932571	0	57	0.0	-65.69	418.26	10.70	-54.99
O=C([O-])[C@]1(C2=CC=CC=C2)C[C@@H]1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932571	1	57	0.0	-83.61	420.19	11.99	-71.62
O=C([O-])[C@H]1CCC[C@@H](C(=O)NCC2CC[N@@H+]2C2CCCCCC2)C1	REAL300000932572	0	56	0.0	-81.85	394.99	9.21	-72.64
O=C([O-])[C@H]1CCC[C@@H](C(=O)NCC2CC[N@H+]2C2CCCCCC2)C1	REAL300000932572	1	56	0.0	-83.75	381.80	8.67	-75.08
O=C([O-])C1CC1(C(=O)NCC1CC[N@@H+]1C1CCCCCC1)C1=CC=CC=C1	REAL300000932573	0	57	0.0	-75.40	420.83	11.20	-64.20
O=C([O-])C1CC1(C(=O)NCC1CC[N@H+]1C1CCCCCC1)C1=CC=CC=C1	REAL300000932573	1	57	0.0	-74.43	397.40	10.93	-63.50
O=C([O-])C1(CC(=O)NCC2CC[N@@H+]2C2CCCCCC2)CC(F)(F)C1(F)F	REAL300000932574	0	53	0.0	-68.05	395.20	9.60	-58.45
O=C([O-])C1(CC(=O)NCC2CC[N@H+]2C2CCCCCC2)CC(F)(F)C1(F)F	REAL300000932574	1	53	0.0	-73.58	381.55	9.02	-64.56
CC(C)CC(CC(=O)[O-])C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932575	0	58	0.0	-44.21	407.65	9.91	-34.30
CC(C)CC(CC(=O)[O-])C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932575	1	58	0.0	-69.34	385.79	9.10	-60.24
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932576	0	58	0.0	-64.12	401.78	10.16	-53.96
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932576	1	58	0.0	-61.02	402.61	10.13	-50.89
CC1=CC=C(C(CC(=O)NCC2CC[N@@H+]2C2CCCCCC2)C(=O)[O-])C=C1	REAL300000932577	0	59	0.0	-68.78	426.81	11.96	-56.82
CC1=CC=C(C(CC(=O)NCC2CC[N@H+]2C2CCCCCC2)C(=O)[O-])C=C1	REAL300000932577	1	59	0.0	-75.59	417.79	10.73	-64.86
CC(C)(OCC(=O)[O-])C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932578	0	53	0.0	-80.93	375.54	8.35	-72.58
CC(C)(OCC(=O)[O-])C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932578	1	53	0.0	-81.86	383.54	8.38	-73.48
CC1=C(C(=O)[O-])C(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)=C(C)S1	REAL300000932579	0	53	0.0	-67.56	394.85	9.27	-58.29
CC1=C(C(=O)[O-])C(C(=O)NCC2CC[N@H+]2C2CCCCCC2)=C(C)S1	REAL300000932579	1	53	0.0	-59.10	395.40	9.38	-49.72
O=C([O-])CCCCCCC(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932580	0	58	0.0	-74.15	416.67	10.27	-63.88
O=C([O-])CCCCCCC(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932580	1	58	0.0	-75.93	408.40	9.41	-66.52
CCC1CC(C(=O)[O-])C(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)C1	REAL300000932581	0	59	0.0	-60.59	412.48	10.46	-50.13
CCC1CC(C(=O)[O-])C(C(=O)NCC2CC[N@H+]2C2CCCCCC2)C1	REAL300000932581	1	59	0.0	-76.87	413.68	9.74	-67.13
O=C([O-])CCCCCC(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932582	0	55	0.0	-76.31	395.17	9.49	-66.82
O=C([O-])CCCCCC(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932582	1	55	0.0	-78.59	386.90	8.63	-69.96
O=C([O-])CC1(CC(=O)NCC2CC[N@@H+]2C2CCCCCC2)CC1	REAL300000932583	0	53	0.0	-69.32	385.39	9.06	-60.26
O=C([O-])CC1(CC(=O)NCC2CC[N@H+]2C2CCCCCC2)CC1	REAL300000932583	1	53	0.0	-62.36	366.36	8.13	-54.23
O=C(CC1(C(=O)[O-])CC1)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932584	0	50	0.0	-75.83	361.69	9.30	-66.53
O=C(CC1(C(=O)[O-])CC1)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932584	1	50	0.0	-79.89	346.83	8.44	-71.45
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932585	0	55	0.0	-65.31	377.32	7.58	-57.73
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932585	1	55	0.0	-62.52	393.95	7.28	-55.24
O=C([O-])C1=C(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)CCCCC1	REAL300000932586	0	57	0.0	-63.18	403.15	10.26	-52.92
O=C([O-])C1=C(C(=O)NCC2CC[N@H+]2C2CCCCCC2)CCCCC1	REAL300000932586	1	57	0.0	-63.93	388.45	9.49	-54.44
O=C([O-])C1CCC(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)S1	REAL300000932587	0	51	0.0	-79.98	355.25	8.74	-71.24
O=C([O-])C1CCC(C(=O)NCC2CC[N@H+]2C2CCCCCC2)S1	REAL300000932587	1	51	0.0	-75.99	366.57	7.87	-68.12
O=C([O-])C1=C(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)CCC1	REAL300000932588	0	51	0.0	-58.94	368.23	8.57	-50.37
O=C([O-])C1=C(C(=O)NCC2CC[N@H+]2C2CCCCCC2)CCC1	REAL300000932588	1	51	0.0	-87.01	358.08	8.14	-78.87
O=C([O-])C12CC1(C(=O)NCC1CC[N@@H+]1C1CCCCCC1)CCC2	REAL300000932589	0	54	0.0	-79.77	377.78	10.29	-69.48
O=C([O-])C12CC1(C(=O)NCC1CC[N@H+]1C1CCCCCC1)CCC2	REAL300000932589	1	54	0.0	-81.44	379.19	9.80	-71.64
O=C([O-])C1C2CCC(CC2)C1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932590	0	60	0.0	-54.90	403.92	10.20	-44.70
O=C([O-])C1C2CCC(CC2)C1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932590	1	60	0.0	-50.34	388.69	9.88	-40.46
O=C([O-])[C@H]1CCCCC[C@H]1C(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932591	0	59	0.0	-62.75	388.08	9.68	-53.07
O=C([O-])[C@H]1CCCCC[C@H]1C(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932591	1	59	0.0	-74.10	386.74	9.47	-64.63
O=C([O-])C(CC(=O)NCC1CC[N@@H+]1C1CCCCCC1)C1CCCCC1	REAL300000932592	0	62	0.0	-77.23	431.45	10.93	-66.30
O=C([O-])C(CC(=O)NCC1CC[N@H+]1C1CCCCCC1)C1CCCCC1	REAL300000932592	1	62	0.0	-74.12	412.30	10.73	-63.39
O=C([O-])CCCCC(=O)NCC1CC[N@@H+]1C1CCCCCC1	REAL300000932593	0	52	0.0	-71.11	373.67	8.71	-62.40
O=C([O-])CCCCC(=O)NCC1CC[N@H+]1C1CCCCCC1	REAL300000932593	1	52	0.0	-73.23	365.40	7.85	-65.38
O=C([O-])C1=C(C(=O)NCC2CC[N@@H+]2C2CCCCCC2)CCCCCC1	REAL300000932594	0	60	0.0	-83.62	408.42	11.73	-71.89
O=C([O-])C1=C(C(=O)NCC2CC[N@H+]2C2CCCCCC2)CCCCCC1	REAL300000932594	1	60	0.0	-87.68	393.70	10.94	-76.74
O=C([O-])C(CC(=O)NCC1CC[N@@H+]1C1CCCCCC1)CC1=CC=CC=C1	REAL300000932595	0	59	0.0	-76.09	431.42	11.62	-64.47
O=C([O-])C(CC(=O)NCC1CC[N@H+]1C1CCCCCC1)CC1=CC=CC=C1	REAL300000932595	1	59	0.0	-79.43	420.46	10.93	-68.50
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2CC[N@@H+]2C2CCCCCC2)C=C1	REAL300000932596	0	60	0.0	-65.27	434.42	9.65	-55.62
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2CC[N@H+]2C2CCCCCC2)C=C1	REAL300000932596	1	60	0.0	-65.73	439.33	9.72	-56.01
O=C([O-])CC(C(=O)NCC1CC[N@@H+]1C1CCCCCC1)C1=CC=C(Cl)C=C1	REAL300000932597	0	56	0.0	-62.32	421.67	10.87	-51.45
O=C([O-])CC(C(=O)NCC1CC[N@H+]1C1CCCCCC1)C1=CC=C(Cl)C=C1	REAL300000932597	1	56	0.0	-62.74	426.57	10.94	-51.80
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000932598	1	50	0.0	-70.49	380.98	11.29	-59.20
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000932598	1	50	0.0	-74.45	386.78	11.17	-63.28
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000932599	1	53	0.0	-77.69	368.43	10.94	-66.75
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000932599	1	53	0.0	-79.62	370.48	9.34	-70.28
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCCC1	REAL300000932600	1	47	0.0	-72.67	352.91	9.69	-62.98
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCCC1	REAL300000932600	1	47	0.0	-71.08	350.59	9.21	-61.87
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300000932601	1	46	0.0	-73.81	343.23	8.57	-65.24
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300000932601	1	46	0.0	-74.34	344.36	8.44	-65.90
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000932602	1	47	0.0	-67.37	374.10	11.11	-56.26
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000932602	1	47	0.0	-71.11	373.34	11.09	-60.02
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000932603	1	50	0.0	-81.02	361.45	10.51	-70.51
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000932603	1	50	0.0	-77.59	365.54	10.25	-67.34
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000932605	1	53	0.0	-83.33	375.37	9.88	-73.45
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000932605	1	53	0.0	-82.73	378.94	10.04	-72.69
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000932606	1	50	0.0	-61.67	370.78	9.61	-52.06
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000932606	1	50	0.0	-68.20	364.65	8.98	-59.22
CCC(CC)(CC(=O)NCC1C2=CC=CC=C2C[N@H+]1C)C(=O)[O-]	REAL300000932607	1	49	0.0	-75.66	357.26	8.98	-66.68
CCC(CC)(CC(=O)NCC1C2=CC=CC=C2C[N@@H+]1C)C(=O)[O-]	REAL300000932607	1	49	0.0	-72.35	359.51	8.91	-63.44
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000932608	1	51	0.0	-75.11	390.35	11.37	-63.74
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000932608	1	51	0.0	-75.82	395.46	12.06	-63.76
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000932614	1	50	0.0	-74.69	398.75	11.06	-63.63
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000932614	1	50	0.0	-71.16	401.80	11.49	-59.67
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000932615	1	47	0.0	-66.78	353.52	8.91	-57.87
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000932615	1	47	0.0	-67.03	351.42	9.48	-57.55
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000932617	1	45	0.0	-81.95	346.35	7.18	-74.77
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000932617	1	45	0.0	-79.37	338.64	7.73	-71.64
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2C3=CC=CC=C3C[N@H+]2C)C=C1	REAL300000932618	1	53	0.0	-73.07	420.07	9.80	-63.27
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2C3=CC=CC=C3C[N@@H+]2C)C=C1	REAL300000932618	1	53	0.0	-74.78	421.63	9.81	-64.97
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000932619	1	49	0.0	-69.72	407.27	11.04	-58.68
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000932619	1	49	0.0	-71.16	408.84	11.03	-60.13
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCC1	REAL300000932620	1	44	0.0	-75.54	334.71	8.71	-66.83
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCC1	REAL300000932620	1	44	0.0	-77.44	339.79	9.37	-68.07
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000932622	1	45	0.0	-80.82	343.04	9.88	-70.94
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000932622	1	45	0.0	-64.84	344.93	9.19	-55.65
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000932623	1	54	0.0	-81.13	402.98	12.11	-69.02
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000932623	1	54	0.0	-76.82	399.29	12.25	-64.57
CN1CC2=CC=CC=C2C1CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000932635	0	52	0.0	-66.54	385.21	7.41	-59.13
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000932638	1	51	0.0	-69.93	393.64	12.00	-57.93
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000932638	1	51	0.0	-75.81	388.21	12.07	-63.74
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000932642	1	44	0.0	-71.06	355.02	8.94	-62.12
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000932642	1	44	0.0	-71.56	361.19	9.57	-61.99
CC1=CC=C(C(CC(=O)NCC2C3=CC=CC=C3C[N@H+]2C)C(=O)[O-])C=C1	REAL300000932645	1	50	0.0	-68.66	394.85	11.41	-57.25
CC1=CC=C(C(CC(=O)NCC2C3=CC=CC=C3C[N@@H+]2C)C(=O)[O-])C=C1	REAL300000932645	1	50	0.0	-68.77	396.64	11.65	-57.12
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CCCCCCC(=O)[O-]	REAL300000932648	1	49	0.0	-76.49	381.74	9.33	-67.16
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CCCCCCC(=O)[O-]	REAL300000932648	1	49	0.0	-75.95	386.50	9.96	-65.99
C[N@@H+]1CC2=CC=CC=C2C1CNC(=O)CCCCCC(=O)[O-]	REAL300000932650	1	46	0.0	-78.08	360.25	8.55	-69.53
C[N@H+]1CC2=CC=CC=C2C1CNC(=O)CCCCCC(=O)[O-]	REAL300000932650	1	46	0.0	-78.75	365.00	9.18	-69.57
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O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NC1CC2CC1C1CC12	REAL300000935634	1	55	0.0	-54.46	401.55	12.23	-42.23
C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@@H]2CCCO[C@H]2C2=CC=C(Cl)C=C2)CC1	REAL300000935673	0	54	0.0	-69.24	414.98	9.91	-59.33
C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@@H]2C[C@H]2C(F)(F)F)CC1	REAL300000935717	0	40	0.0	-66.43	315.01	7.05	-59.38
O=C([O-])C12CCC1(C(=O)N[C@@H]1C[C@H]1C(F)(F)F)C[N@H+](CC1=CC=CC=C1)C2	REAL300000935725	0	48	0.0	-78.71	386.44	10.62	-68.09
O=C([O-])C12CCC1(C(=O)N[C@@H]1C[C@H]1C(F)(F)F)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000935725	1	48	0.0	-78.56	388.10	10.23	-68.33
O=C([O-])C1(CC(=O)N[C@@H]2C[C@H]2C(F)(F)F)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000935727	0	47	0.0	-55.18	380.33	10.23	-44.95
O=C([O-])C1(CC(=O)N[C@@H]2C[C@H]2C(F)(F)F)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000935727	1	47	0.0	-63.50	382.90	9.91	-53.59
CCOC(=O)C=CC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1	REAL300000935770	0	53	0.0	-65.28	407.66	10.76	-54.52
CO[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CCCC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935800	1	55	0.0	-66.87	413.35	7.18	-59.69
CO[C@H]1C[C@@H](CNC(=O)CC(C)(C)CC(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935801	1	54	0.0	-73.75	403.18	6.96	-66.79
CO[C@H]1C[C@@H](CNC(=O)CC(C(=O)[O-])C2=CC=CC=C2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935802	1	55	0.0	-76.56	434.04	9.49	-67.07
CO[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CCCCC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935803	1	58	0.0	-60.89	426.30	7.48	-53.41
CO[C@H]1C[C@@H](CNC(=O)C2CC=CCC2C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935804	1	53	0.0	-84.41	409.89	7.62	-76.79
CO[C@H]1C[C@@H](CNC(=O)CCC(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935805	1	45	0.0	-62.91	359.33	5.35	-57.56
CO[C@H]1C[C@@H](CNC(=O)CC2(CC(=O)[O-])CCCC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935806	1	58	0.0	-62.99	428.96	6.95	-56.04
CO[C@H]1C[C@@H](CNC(=O)CSCC(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935807	1	46	0.0	-75.75	382.18	5.92	-69.83
CCC(CC)(CC(=O)NC[C@@H]1C[C@H](OC)CN1C1=CC(C)=[NH+]C=N1)C(=O)[O-]	REAL300000935808	1	57	0.0	-79.74	422.32	8.02	-71.72
CO[C@H]1C[C@@H](CNC(=O)CC(C)(C)C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935809	1	51	0.0	-61.70	390.57	6.45	-55.25
CO[C@H]1C[C@@H](CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935810	1	53	0.0	-45.36	400.63	7.05	-38.31
CO[C@H]1C[C@@H](CNC(=O)C2CC=CCC2C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935811	1	53	0.0	-84.41	409.89	7.62	-76.79
CO[C@H]1C[C@@H](CNC(=O)CC2(CC(=O)[O-])CCC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935813	1	55	0.0	-65.20	416.28	7.64	-57.56
CO[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CCOC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935815	1	53	0.0	-81.36	403.38	5.88	-75.48
CO[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CCC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935816	1	52	0.0	-83.74	399.01	7.88	-75.86
CO[C@H]1C[C@@H](CNC(=O)C(C)SC(C)C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935817	1	52	0.0	-70.46	420.41	6.07	-64.39
CO[C@H]1C[C@@H](CNC(=O)C2=C(C(=O)[O-])CCCC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935818	1	53	0.0	-62.25	409.33	8.32	-53.93
CO[C@H]1C[C@@H](CNC(=O)CC(C)CC(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935819	1	51	0.0	-76.50	393.43	6.58	-69.92
CO[C@H]1C[C@@H](CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935820	1	55	0.0	-67.99	409.84	6.43	-61.56
CO[C@H]1C[C@@H](CNC(=O)C2CC(C(=O)[O-])C2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935821	1	49	0.0	-73.16	385.55	6.56	-66.60
CO[C@H]1C[C@@H](CNC(=O)C2=C(C)C=CC(C)=C2C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935822	1	55	0.0	-70.60	430.11	8.74	-61.86
CO[C@H]1C[C@@H](CNC(=O)C2C(C(=O)[O-])C2(C)C)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935823	1	52	0.0	-75.49	400.81	7.12	-68.37
CO[C@H]1C[C@@H](CNC(=O)C2CCCC2C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935824	1	52	0.0	-78.38	401.21	7.03	-71.35
CO[C@H]1C[C@@H](CNC(=O)C(C)(CC(=O)[O-])CC(C)C)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935825	1	60	0.0	-63.27	440.48	7.43	-55.84
CCC(C)(CC(=O)[O-])C(=O)NC[C@@H]1C[C@H](OC)CN1C1=CC(C)=[NH+]C=N1	REAL300000935826	1	54	0.0	-66.93	398.15	4.79	-62.14
CO[C@H]1C[C@@H](CNC(=O)C(C)(C)SCC(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935827	1	52	0.0	-82.25	406.63	5.17	-77.08
CO[C@H]1C[C@@H](CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935828	1	54	0.0	-55.26	405.83	6.82	-48.44
CO[C@H]1C[C@@H](CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935829	1	55	0.0	-88.14	410.98	5.87	-82.27
CO[C@H]1C[C@@H](CNC(=O)C(CC(=O)[O-])CC(C)C)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935830	1	57	0.0	-55.15	433.05	6.98	-48.17
CO[C@H]1C[C@@H](CNC(=O)[C@H]2C[C@H]2C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935831	1	46	0.0	-67.13	369.02	6.02	-61.11
CO[C@H]1C[C@@H](CNC(=O)CCCCCCC(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935833	1	57	0.0	-75.02	445.32	8.48	-66.54
CCC1CC(C(=O)[O-])C(C(=O)NC[C@@H]2C[C@H](OC)CN2C2=CC(C)=[NH+]C=N2)C1	REAL300000935834	1	58	0.0	-66.70	442.88	7.26	-59.44
CO[C@H]1C[C@@H](CNC(=O)CCCCCC(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935835	1	54	0.0	-79.26	423.82	7.70	-71.56
CO[C@H]1C[C@@H](CNC(=O)CC2(CC(=O)[O-])CC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935836	1	52	0.0	-64.37	407.17	5.99	-58.38
CO[C@H]1C[C@@H](CNC(=O)CC2(C(=O)[O-])CC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935837	1	49	0.0	-86.39	383.74	7.51	-78.88
CO[C@H]1C[C@@H](CNC(=O)C2=C(C(=O)[O-])CCCCC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935839	1	56	0.0	-62.52	425.04	8.31	-54.21
CO[C@H]1C[C@@H](CNC(=O)C2CCC(C(=O)[O-])S2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935840	1	50	0.0	-67.03	402.93	6.90	-60.13
CO[C@H]1C[C@@H](CNC(=O)C2=C(C(=O)[O-])CCC2)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935841	1	50	0.0	-60.90	396.23	7.03	-53.87
CO[C@H]1C[C@@H](CNC(=O)C23CC2(C(=O)[O-])CCC3)N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935842	1	53	0.0	-81.36	409.80	7.40	-73.96
CO[C@H]1C[C@@H](CNC(=O)[C@@H]2CCCCC[C@@H]2C(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935843	1	58	0.0	-84.63	423.85	8.87	-75.76
CO[C@H]1C[C@@H](CNC(=O)CCCCC(=O)[O-])N(C2=CC(C)=[NH+]C=N2)C1	REAL300000935844	1	51	0.0	-70.47	402.33	6.92	-63.55
C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@@H]2CC=CC[C@H]2C(F)(F)F)CC1	REAL300000935882	0	47	0.0	-59.99	353.08	9.19	-50.80
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2C3C2C2CCC3C2)CC1	REAL300000935928	0	48	0.0	-65.04	337.09	9.56	-55.48
O=C([O-])C12CCC1(C(=O)NC1C3C1C1CCC3C1)C[N@H+](CC1=CC=CC=C1)C2	REAL300000935936	0	56	0.0	-74.29	414.99	12.16	-62.13
O=C([O-])C12CCC1(C(=O)NC1C3C1C1CCC3C1)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000935936	1	56	0.0	-68.25	387.21	13.03	-55.22
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NC1C2C1C1CCC2C1	REAL300000935938	0	55	0.0	-54.82	406.05	12.06	-42.76
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NC1C2C1C1CCC2C1	REAL300000935938	1	55	0.0	-57.80	405.49	12.01	-45.79
CC1=CC=C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C=C1OCCCCCO	REAL300000935978	0	60	0.0	-65.90	447.12	7.92	-57.98
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(CC2=CC=CN=C2)C2CCCC2)CC1	REAL300000936041	0	58	0.0	-68.16	418.27	10.62	-57.54
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(C3CC3)C=C2F)CC1	REAL300000936101	0	47	0.0	-62.59	353.81	10.16	-52.43
O=C([O-])C1(CC(=O)NC2=CC=C(C3CC3)C=C2F)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000936121	0	54	0.0	-56.84	420.46	13.38	-43.46
O=C([O-])C1(CC(=O)NC2=CC=C(C3CC3)C=C2F)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000936121	1	54	0.0	-54.40	422.46	13.35	-41.05
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=CC3=C2OCCCO3)CC1	REAL300000936166	0	49	0.0	-67.92	360.35	7.99	-59.93
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCC(C)(C)CC2C2=CC=CC=C2)CC1	REAL300000936230	0	62	0.0	-61.74	438.82	12.27	-49.47
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(C2=CC=CC(C#N)=C2)C(F)(F)F)CC1	REAL300000936327	0	47	0.0	-68.53	378.17	9.69	-58.84
COC(=O)C1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC2=CC=CC=C21	REAL300000936432	0	52	0.0	-72.03	395.95	10.74	-61.29
CC1CC(C)(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)CCO1	REAL300000936478	0	50	0.0	-65.14	347.01	6.38	-58.76
CC1CC(C)(NC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)CCO1	REAL300000936486	0	58	0.0	-72.43	424.93	10.37	-62.06
CC1CC(C)(NC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)CCO1	REAL300000936486	1	58	0.0	-74.85	417.57	9.66	-65.19
CC1CC(C)(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)CCO1	REAL300000936488	0	57	0.0	-54.33	415.88	9.56	-44.77
CC1CC(C)(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)CCO1	REAL300000936488	1	57	0.0	-52.57	416.84	10.11	-42.46
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2(C3CCCCO3)CCC2)CC1	REAL300000936526	0	54	0.0	-63.52	377.63	8.48	-55.04
C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@@H]2C[C@H]2C2CCOCC2)CC1	REAL300000936573	0	51	0.0	-64.94	370.50	7.52	-57.42
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O=C([O-])C12CCC1(C(=O)N[C@@H]1C[C@H]1C1CCOCC1)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000936586	1	59	0.0	-55.97	441.24	10.75	-45.22
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)N[C@@H]1C[C@H]1C1CCOCC1	REAL300000936589	0	58	0.0	-59.59	439.51	10.36	-49.23
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)N[C@@H]1C[C@H]1C1CCOCC1	REAL300000936589	1	58	0.0	-53.82	435.33	10.74	-43.08
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=C3C=CNC3=CC=C2)CC1	REAL300000936623	0	47	0.0	-66.80	356.82	8.22	-58.58
O=C([O-])C1(CC(=O)NCC2=C3C=CNC3=CC=C2)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000936642	0	54	0.0	-59.10	425.76	11.39	-47.71
O=C([O-])C1(CC(=O)NCC2=C3C=CNC3=CC=C2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000936642	1	54	0.0	-59.07	425.31	11.43	-47.64
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=NOC3=CC(F)=CC=C32)CC1	REAL300000936687	0	45	0.0	-70.05	355.73	7.59	-62.46
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC2=CN=CC=C2O1	REAL300000936754	0	48	0.0	-63.96	368.57	7.74	-56.22
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCCN3N=CC=C23)CC1	REAL300000936805	0	47	0.0	-62.64	339.81	6.66	-55.98
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O=C([O-])C12CCC1(C(=O)NC1CCCN3N=CC=C13)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000936817	1	55	0.0	-76.83	418.64	10.09	-66.74
O=C([O-])C1(CC(=O)NC2CCCN3N=CC=C23)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000936820	0	54	0.0	-61.53	411.60	9.93	-51.60
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CC(C)C1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1O	REAL300000937137	0	50	0.0	-63.56	368.19	7.13	-56.43
CC(C)C1=CC(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1O	REAL300000937157	0	57	0.0	-57.02	438.36	10.35	-46.67
CC(C)C1=CC(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1O	REAL300000937157	1	57	0.0	-62.05	437.90	10.06	-51.99
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O=C([O-])C1=C(C(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)CCCC1	REAL300000949463	1	51	0.0	-90.13	407.28	11.95	-78.18
O=C([O-])C1=C(C(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)CCCC1	REAL300000949463	1	51	0.0	-69.03	409.73	11.33	-57.70
CC(CC(=O)[O-])CC(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949464	1	49	0.0	-82.91	393.79	9.55	-73.36
CC(CC(=O)[O-])CC(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949464	1	49	0.0	-84.26	394.12	9.61	-74.65
O=C([O-])[C@H]1CCCC[C@H]1C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949465	1	53	0.0	-86.23	408.96	11.15	-75.08
O=C([O-])[C@H]1CCCC[C@H]1C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949465	1	53	0.0	-86.94	409.67	10.50	-76.44
O=C([O-])C1CC(C(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)C1	REAL300000949466	1	47	0.0	-81.22	385.56	9.46	-71.76
O=C([O-])C1CC(C(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)C1	REAL300000949466	1	47	0.0	-83.51	386.17	9.52	-73.99
CC1(C)C(C(=O)[O-])C1C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949467	1	50	0.0	-65.21	401.00	10.07	-55.14
CC1(C)C(C(=O)[O-])C1C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949467	1	50	0.0	-72.07	405.46	10.26	-61.81
O=C([O-])C1CCCC1C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949468	1	50	0.0	-73.86	396.28	10.40	-63.46
O=C([O-])C1CCCC1C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949468	1	50	0.0	-58.05	397.49	10.40	-47.65
CCC(C)(CC(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949469	1	52	0.0	-78.60	404.55	9.74	-68.86
CCC(C)(CC(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949469	1	52	0.0	-77.95	404.38	9.76	-68.19
O=C([O-])[C@H]1CCC[C@@H](C(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)C1	REAL300000949470	1	53	0.0	-90.44	419.78	10.70	-79.74
O=C([O-])[C@H]1CCC[C@@H](C(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)C1	REAL300000949470	1	53	0.0	-91.10	418.85	10.69	-80.41
O=C([O-])[C@@H]1C[C@@H]1C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949471	1	44	0.0	-61.60	369.30	8.95	-52.65
O=C([O-])[C@@H]1C[C@@H]1C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949471	1	44	0.0	-85.39	367.94	9.00	-76.39
CC(C)(OCC(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949472	1	50	0.0	-89.40	404.88	9.51	-79.89
CC(C)(OCC(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949472	1	50	0.0	-90.75	404.66	9.53	-81.22
O=C([O-])CCCCCC(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949473	1	52	0.0	-85.23	423.87	10.64	-74.59
O=C([O-])CCCCCC(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949473	1	52	0.0	-85.68	423.82	10.68	-75.00
O=C([O-])CC1(CC(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)CC1	REAL300000949474	1	50	0.0	-82.28	404.68	10.24	-72.04
O=C([O-])CC1(CC(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)CC1	REAL300000949474	1	50	0.0	-74.99	408.74	10.29	-64.70
O=C([O-])C1(CC(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)CC1	REAL300000949475	1	47	0.0	-85.72	389.83	9.78	-75.94
O=C([O-])C1(CC(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)CC1	REAL300000949475	1	47	0.0	-82.72	383.81	10.48	-72.24
O=C([O-])C1=C(C(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)CCC1	REAL300000949476	1	48	0.0	-91.51	395.18	10.17	-81.34
O=C([O-])C1=C(C(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C(F)(F)F)CCC1	REAL300000949476	1	48	0.0	-72.11	396.85	10.06	-62.05
O=C([O-])C12CC1(C(=O)N[C@@H]1C[N@H+](CC3=CC=CC=C3)C[C@H]1C(F)(F)F)CCC2	REAL300000949477	1	51	0.0	-83.55	406.22	11.45	-72.10
O=C([O-])C12CC1(C(=O)N[C@@H]1C[N@@H+](CC3=CC=CC=C3)C[C@H]1C(F)(F)F)CCC2	REAL300000949477	1	51	0.0	-82.32	407.37	11.51	-70.81
O=C([O-])CCCCC(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949478	1	49	0.0	-80.59	402.38	9.86	-70.73
O=C([O-])CCCCC(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(F)(F)F	REAL300000949478	1	49	0.0	-80.71	402.32	9.90	-70.81
O=C([O-])C12CCC1(C(=O)NC[C@]13C[C@H]1COC3)C[N@H+](CC1=CC=CC=C1)C2	REAL300000949497	0	53	0.0	-72.72	405.72	9.72	-63.00
O=C([O-])C12CCC1(C(=O)NC[C@]13C[C@H]1COC3)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000949497	1	53	0.0	-71.54	406.12	8.80	-62.74
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NC[C@]12C[C@H]1COC2	REAL300000949498	0	52	0.0	-54.80	397.35	9.32	-45.48
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NC[C@]12C[C@H]1COC2	REAL300000949498	1	52	0.0	-56.35	399.84	9.31	-47.04
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2C3(CC3)C23CC3)CC1	REAL300000949520	0	48	0.0	-63.51	362.71	9.67	-53.84
O=C([O-])C12CCC1(C(=O)NCC1C3(CC3)C13CC3)C[N@H+](CC1=CC=CC=C1)C2	REAL300000949528	0	56	0.0	-73.85	431.84	13.19	-60.66
O=C([O-])C12CCC1(C(=O)NCC1C3(CC3)C13CC3)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000949528	1	56	0.0	-75.95	435.98	12.60	-63.35
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NCC1C2(CC2)C12CC2	REAL300000949530	0	55	0.0	-57.08	431.30	12.89	-44.19
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NCC1C2(CC2)C12CC2	REAL300000949530	1	55	0.0	-54.40	427.55	12.96	-41.44
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(C)(C)C2=CC=C(F)C=C2F)CC1	REAL300000949576	0	49	0.0	-62.71	359.90	9.36	-53.35
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(C)(C)C2=CC=C(F)C=C2)CC1	REAL300000949636	0	49	0.0	-60.58	358.10	9.28	-51.30
CC(C)(NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1=CC=C(F)C=C1	REAL300000949656	0	56	0.0	-55.97	423.79	12.57	-43.40
CC(C)(NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=C(F)C=C1	REAL300000949656	1	56	0.0	-53.63	426.90	12.57	-41.06
CC1=CC(C(F)(F)F)=NN1CCNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000949698	0	49	0.0	-64.22	390.12	7.68	-56.54
CCN(C(=O)CNC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC=C1	REAL300000949766	0	53	0.0	-64.56	398.93	8.96	-55.60
CN(C)C1=CC=[NH+]C(CNC(=O)CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300000949797	0	48	0.0	-70.08	376.52	8.35	-61.73
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(C(=O)[O-])CCCCCC2)=C1	REAL300000949798	0	51	0.0	-70.41	365.97	7.40	-63.01
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(C(=O)[O-])CCCC2)=C1	REAL300000949799	0	45	0.0	-67.76	343.80	7.07	-60.69
CN(C)C1=CC=[NH+]C(CNC(=O)CC(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300000949800	0	45	0.0	-66.39	364.32	7.78	-58.61
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(C(=O)[O-])CCCCC2)=C1	REAL300000949801	0	48	0.0	-69.32	356.41	7.40	-61.92
CN(C)C1=CC=[NH+]C(CNC(=O)C2CC=CCC2C(=O)[O-])=C1	REAL300000949802	0	43	0.0	-69.01	340.51	6.34	-62.67
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(CC(=O)[O-])CCCCC2)=C1	REAL300000949803	0	51	0.0	-55.02	368.03	7.20	-47.82
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(CC(=O)[O-])CCCC2)=C1	REAL300000949804	0	48	0.0	-57.94	359.91	6.78	-51.16
CCC(CC)(CC(=O)NCC1=CC(N(C)C)=CC=[NH+]1)C(=O)[O-]	REAL300000949805	0	47	0.0	-68.65	353.24	6.68	-61.97
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(C(=O)[O-])CC3=CC=CC=C3C2)=C1	REAL300000949806	0	49	0.0	-67.94	386.53	9.20	-58.74
CN(C)C1=CC=[NH+]C(CNC(=O)C(C)(CC(=O)[O-])C2CCCCC2)=C1	REAL300000949807	0	54	0.0	-61.19	390.91	8.35	-52.84
CN(C)C1=CC=[NH+]C(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])=C1	REAL300000949808	0	43	0.0	-44.06	332.43	6.24	-37.82
CN(C)C1=CC=[NH+]C(CNC(=O)C2CC=CCC2C(=O)[O-])=C1	REAL300000949809	0	43	0.0	-69.01	340.51	6.34	-62.67
CN(C)C1=CC=[NH+]C(CNC(=O)C2C3C=CC(CC3)C2C(=O)[O-])=C1	REAL300000949810	0	47	0.0	-46.41	358.41	7.07	-39.34
CN(C)C1=CC=[NH+]C(CNC(=O)CC(C)(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300000949811	0	48	0.0	-63.60	387.50	8.99	-54.61
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(CC(=O)[O-])CCC2)=C1	REAL300000949812	0	45	0.0	-56.04	347.90	6.29	-49.75
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(C(=O)[O-])CCOC2)=C1	REAL300000949813	0	43	0.0	-68.00	335.21	4.55	-63.45
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2=CC(N(C)C)=CC=[NH+]2)C=C1	REAL300000949814	0	51	0.0	-67.45	412.45	7.00	-60.45
CN(C)C1=CC=[NH+]C(CNC(=O)CN(CC(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300000949815	0	47	0.0	-63.65	399.66	8.22	-55.43
CC(SC(C)C(=O)NCC1=CC(N(C)C)=CC=[NH+]1)C(=O)[O-]	REAL300000949816	0	42	0.0	-70.73	351.32	5.79	-64.94
CN(C)C1=CC=[NH+]C(CNC(=O)C2=C(C(=O)[O-])CCCC2)=C1	REAL300000949817	0	43	0.0	-75.00	338.04	7.67	-67.33
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(C(=O)[O-])CCCC3=CC=CC=C32)=C1	REAL300000949818	0	52	0.0	-68.23	395.16	9.06	-59.17
CN(C)C1=CC=[NH+]C(CNC(=O)C2=CC(F)=C(F)C=C2C(=O)[O-])=C1	REAL300000949819	0	39	0.0	-57.94	337.18	7.00	-50.94
CN(C)C1=CC=[NH+]C(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])=C1	REAL300000949820	0	45	0.0	-70.06	340.57	6.18	-63.88
CC1=CC=C(C)C(C(=O)NCC2=CC(N(C)C)=CC=[NH+]2)=C1C(=O)[O-]	REAL300000949821	0	45	0.0	-65.26	369.78	7.21	-58.05
CN(C)C1=CC=[NH+]C(CNC(=O)C(C)(CC(=O)[O-])C2=CSC=C2)=C1	REAL300000949822	0	45	0.0	-61.15	364.73	7.19	-53.96
CN(C)C1=CC=[NH+]C(CNC(=O)C(CC(=O)[O-])C2=C(F)C=CC=C2Cl)=C1	REAL300000949823	0	45	0.0	-64.39	378.89	7.68	-56.71
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1=CC(N(C)C)=CC=[NH+]1	REAL300000949824	0	50	0.0	-43.63	363.99	7.62	-36.01
CCC(CC(=O)[O-])(C(=O)NCC1=CC(N(C)C)=CC=[NH+]1)C1=CC=C(C)C=C1	REAL300000949825	0	54	0.0	-61.20	405.17	9.23	-51.97
CN(C)C1=CC=[NH+]C(CNC(=O)C(C)(CC(=O)[O-])C2=CC=C(F)C=C2)=C1	REAL300000949826	0	48	0.0	-55.60	379.42	8.20	-47.40
CN(C)C1=CC=NC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000949827	1	50	0.0	-62.23	372.76	6.74	-55.49
CN(C)C1=CC=[NH+]C(CNC(=O)C(C)(C)SCC(=O)[O-])=C1	REAL300000949828	0	42	0.0	-71.21	345.40	5.70	-65.51
CN(C)C1=CC=[NH+]C(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])=C1	REAL300000949829	0	44	0.0	-40.97	336.81	7.00	-33.97
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(C(=O)[O-])CCC3=CC=CC=C32)=C1	REAL300000949830	0	49	0.0	-70.04	384.78	8.89	-61.15
CN(C)C1=CC=[NH+]C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300000949831	0	46	0.0	-57.08	374.26	7.91	-49.17
CN(C)C1=CC=[NH+]C(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)=C1	REAL300000949832	0	45	0.0	-74.27	350.54	6.41	-67.86
CN(C)C1=CC=[NH+]C(CNC(=O)C2(C3=CC=CC=C3)CC2C(=O)[O-])=C1	REAL300000949833	0	46	0.0	-66.01	372.73	8.11	-57.90
CN(C)C1=CC=[NH+]C(CNC(=O)CC2(C(=O)[O-])CC(F)(F)C2(F)F)=C1	REAL300000949834	0	42	0.0	-64.31	350.59	6.76	-57.55
CC(C)CC(CC(=O)[O-])C(=O)NCC1=CC(N(C)C)=CC=[NH+]1	REAL300000949835	0	47	0.0	-58.52	360.11	6.99	-51.53
CN(C)C1=CC=[NH+]C(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C(=O)[O-])=C1	REAL300000949836	0	47	0.0	-58.94	354.82	7.08	-51.86
CC1=CC=C(C(CC(=O)NCC2=CC(N(C)C)=CC=[NH+]2)C(=O)[O-])C=C1	REAL300000949837	0	48	0.0	-64.02	385.96	8.80	-55.22
CC1=C(C(=O)[O-])C(C(=O)NCC2=CC(N(C)C)=CC=[NH+]2)=C(C)S1	REAL300000949838	0	42	0.0	-56.02	354.49	6.23	-49.79
CN(C)C1=CC=[NH+]C(CNC(=O)CCCCCCC(=O)[O-])=C1	REAL300000949839	0	47	0.0	-68.35	375.83	7.12	-61.23
CCC1CC(C(=O)[O-])C(C(=O)NCC2=CC(N(C)C)=CC=[NH+]2)C1	REAL300000949840	0	48	0.0	-69.16	373.96	7.05	-62.11
CN(C)C1=CC=[NH+]C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300000949841	0	44	0.0	-56.07	344.65	4.54	-51.53
CN(C)C1=CC=[NH+]C(CNC(=O)C2=C(C(=O)[O-])CCCCC2)=C1	REAL300000949842	0	46	0.0	-76.07	353.15	8.02	-68.05
CN(C)C1=CC=[NH+]C(CNC(=O)C2CCC(C(=O)[O-])S2)=C1	REAL300000949843	0	40	0.0	-61.18	334.86	5.59	-55.59
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CCC(CC(=O)[O-])(C(=O)NCC1CC[N@@H+]1C)C1=CC=C(C)C=C1	REAL300000953688	0	49	0.0	-60.91	360.11	9.01	-51.90
CCC(CC(=O)[O-])(C(=O)NCC1CC[N@H+]1C)C1=CC=C(C)C=C1	REAL300000953688	1	49	0.0	-61.26	358.46	8.94	-52.32
C[N@@H+]1CCC1CNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000953689	0	43	0.0	-67.76	330.90	7.89	-59.87
C[N@H+]1CCC1CNC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000953689	1	43	0.0	-68.64	327.52	8.21	-60.43
C[N@@H+]1CCC1CNC(=O)C1(CC(=O)[O-])CCC2=CC(Br)=CC=C21	REAL300000953690	0	44	0.0	-62.98	357.38	9.32	-53.66
C[N@H+]1CCC1CNC(=O)C1(CC(=O)[O-])CCC2=CC(Br)=CC=C21	REAL300000953690	1	44	0.0	-61.54	360.52	9.04	-52.50
C[N@@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000953691	0	44	0.0	-70.89	338.81	8.28	-62.61
C[N@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000953691	1	44	0.0	-73.20	334.61	8.46	-64.74
C[N@@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000953692	0	37	0.0	-68.09	303.93	5.92	-62.17
C[N@H+]1CCC1CNC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000953692	1	37	0.0	-70.91	300.34	6.55	-64.36
CN1CCC1CNC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000953693	1	53	0.0	-74.06	401.27	6.75	-67.31
CN1CCC1CNC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000953693	1	53	0.0	-75.88	398.41	6.19	-69.69
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CC1=CC(C(N)=O)=CC=C1NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000960171	0	54	0.0	-59.61	421.61	8.87	-50.74
CC1=CC(C(N)=O)=CC=C1NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000960171	1	54	0.0	-58.44	418.29	8.78	-49.66
C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@@H]2CCCC3=CC=CN=C32)CC1	REAL300000960258	0	49	0.0	-68.99	356.86	8.59	-60.40
O=C([O-])C1(CC(=O)N[C@@H]2CCCC3=CC=CN=C32)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000960278	0	56	0.0	-65.47	427.80	11.37	-54.10
O=C([O-])C1(CC(=O)N[C@@H]2CCCC3=CC=CN=C32)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000960278	1	56	0.0	-60.63	426.39	11.63	-49.00
C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@H]2CCCC3=CC=CN=C32)CC1	REAL300000960316	0	49	0.0	-69.17	357.04	8.59	-60.58
O=C([O-])C1(CC(=O)N[C@H]2CCCC3=CC=CN=C32)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000960336	0	56	0.0	-61.06	427.40	11.66	-49.40
O=C([O-])C1(CC(=O)N[C@H]2CCCC3=CC=CN=C32)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000960336	1	56	0.0	-59.58	427.13	11.44	-48.14
COC1=CC=C(C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C2CCC2)C=C1	REAL300000960423	0	57	0.0	-60.69	410.41	9.99	-50.70
CC(C)C(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CN(C)N=C1	REAL300000960483	0	52	0.0	-65.73	380.18	7.97	-57.76
CC(C)C(NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1=CN(C)N=C1	REAL300000960503	0	59	0.0	-54.77	440.93	11.09	-43.68
CC(C)C(NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1=CN(C)N=C1	REAL300000960503	1	59	0.0	-58.28	446.00	11.04	-47.24
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(C)CCC3(CC2)OCCO3)CC1	REAL300000960546	0	58	0.0	-64.84	403.29	7.93	-56.91
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(C2CC2)C2CCCOC2)CC1	REAL300000960631	0	54	0.0	-62.87	379.53	8.19	-54.68
CN1CC2=CC=C(NC(=O)C3(CC(=O)[O-])CC[NH+](C)CC3)C=C2C1=O	REAL300000960694	0	48	0.0	-71.88	364.30	7.72	-64.16
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCOC23CCCCC3)CC1	REAL300000960754	0	54	0.0	-62.27	378.20	8.46	-53.81
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC(C2CCOC2)C(F)(F)F)CC1	REAL300000960818	0	47	0.0	-58.30	353.10	6.36	-51.94
CC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC=C1OC(F)F	REAL300000960887	0	47	0.0	-65.83	359.14	8.25	-57.58
CC1=CC(OC(F)F)=CC=C1NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000960957	0	47	0.0	-65.77	357.83	8.39	-57.38
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300000960988	0	60	0.0	-78.31	402.61	12.00	-66.31
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(C(=O)[O-])CCCCCC1	REAL300000960989	0	63	0.0	-74.79	393.40	11.48	-63.31
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(C(=O)[O-])CCCC1	REAL300000960990	0	57	0.0	-76.42	372.25	10.63	-65.79
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300000960991	0	56	0.0	-72.23	360.19	9.37	-62.86
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000960992	0	57	0.0	-73.89	390.42	11.48	-62.41
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000960993	0	60	0.0	-78.30	387.19	11.63	-66.67
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CC=CCC1C(=O)[O-]	REAL300000960994	0	55	0.0	-79.80	370.02	10.82	-68.98
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(CC(=O)[O-])CCCCC1	REAL300000960995	0	63	0.0	-56.62	401.87	11.48	-45.14
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000960996	0	60	0.0	-60.26	395.37	10.93	-49.33
CC[NH+](CC)CC(CC)(CC)NC(=O)CSCC(=O)[O-]	REAL300000960997	0	48	0.0	-73.60	344.70	8.66	-64.94
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(CC)(CC)C(=O)[O-]	REAL300000960998	0	59	0.0	-73.05	386.84	10.92	-62.13
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(C(=O)[O-])CC2=CC=CC=C2C1	REAL300000960999	0	61	0.0	-73.70	414.65	13.51	-60.19
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C)(CC(=O)[O-])C1CCCCC1	REAL300000961000	0	66	0.0	-66.51	420.29	12.60	-53.91
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C)(C)C(=O)[O-]	REAL300000961001	0	53	0.0	-65.48	353.03	9.56	-55.92
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000961002	0	55	0.0	-51.39	362.24	10.57	-40.82
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CC=CCC1C(=O)[O-]	REAL300000961003	0	55	0.0	-79.80	370.02	10.82	-68.98
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CCC(C(=O)[O-])O1	REAL300000961004	0	52	0.0	-83.46	357.31	9.29	-74.17
CC[NH+](CC)CC(CC)(CC)NC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000961005	0	59	0.0	-45.90	387.86	11.40	-34.50
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000961006	0	60	0.0	-68.92	421.47	12.87	-56.05
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(CC(=O)[O-])CCC1	REAL300000961007	0	57	0.0	-61.68	376.17	10.66	-51.02
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C)OC(C)C(=O)[O-]	REAL300000961008	0	54	0.0	-81.99	374.98	9.68	-72.31
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(C(=O)[O-])CCOC1	REAL300000961009	0	55	0.0	-70.54	365.69	8.44	-62.10
CC[NH+](CC)CC(CC)(CC)NC(=O)CN(CC(=O)[O-])C1=CC=C(OC)C=C1	REAL300000961010	0	63	0.0	-73.08	437.46	10.73	-62.35
CC[NH+](CC)CC(CC)(CC)NC(=O)CN(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000961011	0	59	0.0	-68.58	430.14	12.30	-56.28
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(C(=O)[O-])CCC1	REAL300000961012	0	54	0.0	-75.46	361.12	10.32	-65.14
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C)SC(C)C(=O)[O-]	REAL300000961013	0	54	0.0	-77.64	376.50	9.94	-67.70
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000961014	0	55	0.0	-62.52	359.07	11.18	-51.34
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(C(=O)[O-])CCCC2=CC=CC=C21	REAL300000961015	0	64	0.0	-74.11	424.07	13.69	-60.42
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(F)=C(F)C=C1C(=O)[O-]	REAL300000961016	0	51	0.0	-62.68	364.94	11.14	-51.54
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C)CC(=O)[O-]	REAL300000961017	0	53	0.0	-74.49	350.45	9.00	-65.49
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000961018	0	57	0.0	-75.76	363.18	9.94	-65.82
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(C)C=CC(C)=C1C(=O)[O-]	REAL300000961019	0	57	0.0	-69.76	389.34	11.08	-58.68
CC[NH+](CC)CC(CC)(CC)NC(=O)C1C(C(=O)[O-])C1(C)C	REAL300000961020	0	54	0.0	-58.65	353.85	9.40	-49.25
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CCCC1C(=O)[O-]	REAL300000961021	0	54	0.0	-67.90	349.60	10.30	-57.60
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C)(CC(=O)[O-])C1=CSC=C1	REAL300000961022	0	57	0.0	-73.95	386.93	11.51	-62.44
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C)(CC(=O)[O-])CC(C)C	REAL300000961023	0	62	0.0	-70.04	383.46	11.29	-58.75
CC[NH+](CC)CC(CC)(CC)NC(=O)C(CC)(CC(=O)[O-])C1=CC=C(C)C=C1	REAL300000961024	0	66	0.0	-67.29	439.35	13.42	-53.87
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C)(CC(=O)[O-])C1=CC=C(F)C=C1	REAL300000961025	0	60	0.0	-74.59	402.71	12.56	-62.03
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C)(CC)CC(=O)[O-]	REAL300000961026	0	56	0.0	-67.36	363.03	9.39	-57.97
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C)(C)SCC(=O)[O-]	REAL300000961028	0	54	0.0	-79.70	376.46	10.02	-69.68
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	REAL300000961029	0	56	0.0	-43.56	351.47	10.75	-32.81
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(C(=O)[O-])CCC2=CC=CC=C21	REAL300000961030	0	61	0.0	-75.24	415.61	12.80	-62.44
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@H]1C[C@]1(C(=O)[O-])C1=CC=CC=C1	REAL300000961031	0	58	0.0	-87.12	401.91	13.16	-73.96
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1	REAL300000961032	0	57	0.0	-80.27	375.26	11.02	-69.25
CC[NH+](CC)CC(CC)(CC)NC(=O)C1(C2=CC=CC=C2)CC1C(=O)[O-]	REAL300000961033	0	58	0.0	-67.63	394.94	12.05	-55.58
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(C(=O)[O-])CC(F)(F)C1(F)F	REAL300000961034	0	54	0.0	-66.79	384.34	10.13	-56.66
CC[NH+](CC)CC(CC)(CC)NC(=O)C(CC(=O)[O-])CC(C)C	REAL300000961035	0	59	0.0	-71.11	393.93	10.56	-60.55
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@]1(C)C(=O)[O-]	REAL300000961036	0	59	0.0	-71.64	382.42	11.53	-60.11
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C(=O)[O-])C1=CC=C(C)C=C1	REAL300000961037	0	60	0.0	-70.25	417.29	12.50	-57.75
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C)(C)OCC(=O)[O-]	REAL300000961038	0	54	0.0	-83.57	366.72	9.40	-74.17
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(C)SC(C)=C1C(=O)[O-]	REAL300000961039	0	54	0.0	-52.52	370.80	10.70	-41.82
CC[NH+](CC)CC(CC)(CC)NC(=O)CCCCCCC(=O)[O-]	REAL300000961040	0	59	0.0	-73.34	409.84	11.49	-61.85
CCC1CC(C(=O)[O-])C(C(=O)NC(CC)(CC)C[NH+](CC)CC)C1	REAL300000961041	0	60	0.0	-70.74	396.26	11.48	-59.26
CC[NH+](CC)CC(CC)(CC)NC(=O)CCCCCC(=O)[O-]	REAL300000961042	0	56	0.0	-76.41	388.34	10.71	-65.70
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1(CC(=O)[O-])CC1	REAL300000961043	0	54	0.0	-57.43	360.33	10.51	-46.92
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300000961044	0	56	0.0	-50.83	361.08	8.45	-42.38
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(C(=O)[O-])CCCCC1	REAL300000961045	0	58	0.0	-50.03	380.52	10.79	-39.24
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CCC(C(=O)[O-])S1	REAL300000961046	0	52	0.0	-74.58	358.63	10.20	-64.38
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(C(=O)[O-])CCC1	REAL300000961047	0	52	0.0	-83.10	349.73	10.87	-72.23
CC[NH+](CC)CC(CC)(CC)NC(=O)C12CC1(C(=O)[O-])CCC2	REAL300000961048	0	55	0.0	-82.17	368.76	11.36	-70.81
CC[NH+](CC)CC(CC)(CC)NC(=O)C1C2CCC(CC2)C1C(=O)[O-]	REAL300000961049	0	61	0.0	-47.02	388.08	10.84	-36.18
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@@H]1CCCCC[C@@H]1C(=O)[O-]	REAL300000961050	0	60	0.0	-74.89	390.17	11.56	-63.33
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C(=O)[O-])C1CCCCC1	REAL300000961051	0	63	0.0	-74.38	418.08	12.40	-61.98
CC[NH+](CC)CC(CC)(CC)NC(=O)CCCCC(=O)[O-]	REAL300000961052	0	53	0.0	-71.08	364.78	10.02	-61.06
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(C(=O)[O-])CCCCCC1	REAL300000961053	0	61	0.0	-87.36	390.30	12.75	-74.61
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(CC1=CC=CC=C1)C(=O)[O-]	REAL300000961054	0	60	0.0	-78.50	419.93	12.69	-65.81
CC[NH+](CC)CC(CC)(CC)NC(=O)C(CC(=O)[O-])CC1=CC=C(Cl)C=C1	REAL300000961055	0	60	0.0	-36.30	421.94	12.91	-23.39
CC[NH+](CC)CC(CC)(CC)NC(=O)C(CC(=O)[O-])C1=CC=C(OC)C=C1	REAL300000961056	0	61	0.0	-39.46	415.74	11.10	-28.36
CC[NH+](CC)CC(CC)(CC)NC(=O)C(CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000961057	0	57	0.0	-36.80	403.01	12.32	-24.48
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2C3CCC(C3)C2(C)C)CC1	REAL300000961088	0	56	0.0	-63.56	377.02	9.38	-54.18
CC1(C)C2CCC(C2)C1CNC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000961108	0	63	0.0	-55.99	444.37	13.31	-42.68
CC1(C)C2CCC(C2)C1CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000961108	1	63	0.0	-56.00	443.51	13.36	-42.64
COCC(C)(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1CC1	REAL300000961134	0	50	0.0	-64.92	356.94	7.23	-57.69
COCC(C)(NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2)C1CC1	REAL300000961142	0	58	0.0	-74.28	420.58	10.64	-63.64
COCC(C)(NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2)C1CC1	REAL300000961142	1	58	0.0	-51.19	420.13	10.93	-40.26
COCC(C)(NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)C1CC1	REAL300000961144	0	57	0.0	-58.81	423.85	10.02	-48.79
COCC(C)(NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)C1CC1	REAL300000961144	1	57	0.0	-56.14	426.69	10.00	-46.14
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C2NC(C3CC3)=NC2=C1	REAL300000961186	0	56	0.0	-73.74	420.69	10.07	-63.67
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C2N=C(C3CC3)NC2=C1	REAL300000961186	1	56	0.0	-68.96	420.71	10.09	-58.87
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCN2N=CC3=CC=CC=C32)CC1	REAL300000961270	0	49	0.0	-72.00	375.46	8.40	-63.60
CC1=CC=C(F)C(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=C1	REAL300000961320	0	46	0.0	-61.03	353.05	8.84	-52.19
CC1=CC=C(F)C(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=C1	REAL300000961332	0	54	0.0	-70.98	425.17	11.73	-59.25
CC1=CC=C(F)C(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=C1	REAL300000961332	1	54	0.0	-71.67	427.25	12.19	-59.48
CC1=CC=C(F)C(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300000961335	0	53	0.0	-57.34	418.18	12.08	-45.26
CC1=CC=C(F)C(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300000961335	1	53	0.0	-60.13	417.93	12.05	-48.08
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2CCCN(C3=CC=C(F)C=C3)C2=O)CC1	REAL300000961375	0	54	0.0	-82.78	407.51	9.57	-73.21
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CC(C)(CNC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)OC(F)F	REAL300000964777	1	53	0.0	-58.10	406.06	9.04	-49.06
CC(=O)NCC1=NC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CS1	REAL300000964820	0	49	0.0	-74.44	392.70	4.24	-70.20
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CN(C)C1=CC=C(C(CNC(=O)CC2(CC(=O)[O-])CCCC2)[NH+](C)C)C=C1	REAL300000967422	0	60	0.0	-66.25	427.86	10.97	-55.28
CN(C)C1=CC=C(C(CNC(=O)CSCC(=O)[O-])[NH+](C)C)C=C1	REAL300000967423	0	48	0.0	-74.96	384.83	7.90	-67.06
CCC(CC)(CC(=O)NCC(C1=CC=C(N(C)C)C=C1)[NH+](C)C)C(=O)[O-]	REAL300000967424	0	59	0.0	-71.12	419.25	10.03	-61.09
CN(C)C1=CC=C(C(CNC(=O)CC(C)(C)C(=O)[O-])[NH+](C)C)C=C1	REAL300000967425	0	53	0.0	-68.85	391.69	8.38	-60.47
CN(C)C1=CC=C(C(CNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967426	0	55	0.0	-50.09	403.71	9.52	-40.57
CN(C)C1=CC=C(C(CNC(=O)C2CC=CCC2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967427	0	55	0.0	-78.25	411.50	9.66	-68.59
CN(C)C1=CC=C(C(CNC(=O)C2CCC(C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300000967428	0	52	0.0	-82.85	397.58	8.34	-74.51
CN(C)C1=CC=C(C(CNC(=O)C2C3C=CC(CC3)C2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967429	0	59	0.0	-44.95	419.67	11.44	-33.51
CN(C)C1=CC=C(C(CNC(=O)CC2(CC(=O)[O-])CCC2)[NH+](C)C)C=C1	REAL300000967430	0	57	0.0	-68.76	414.43	10.43	-58.33
CC(OC(C)C(=O)NCC(C1=CC=C(N(C)C)C=C1)[NH+](C)C)C(=O)[O-]	REAL300000967431	0	54	0.0	-78.40	416.08	8.79	-69.61
CN(C)C1=CC=C(C(CNC(=O)CC2(C(=O)[O-])CCOC2)[NH+](C)C)C=C1	REAL300000967432	0	55	0.0	-76.95	401.11	8.62	-68.33
CN(C)C1=CC=C(C(CNC(=O)CC2(C(=O)[O-])CCC2)[NH+](C)C)C=C1	REAL300000967433	0	54	0.0	-72.20	397.31	10.68	-61.52
CC(SC(C)C(=O)NCC(C1=CC=C(N(C)C)C=C1)[NH+](C)C)C(=O)[O-]	REAL300000967434	0	54	0.0	-78.59	421.28	9.06	-69.53
CN(C)C1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])CCCC2)[NH+](C)C)C=C1	REAL300000967435	0	55	0.0	-63.38	408.08	11.20	-52.18
CN(C)C1=CC=C(C(CNC(=O)C2=CC(F)=C(F)C=C2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967436	0	51	0.0	-77.48	404.48	11.21	-66.27
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=C(N(C)C)C=C1)[NH+](C)C	REAL300000967437	0	53	0.0	-74.30	395.07	8.54	-65.76
CN(C)C1=CC=C(C(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967438	0	57	0.0	-69.84	410.52	10.14	-59.70
CN(C)C1=CC=C(C(CNC(=O)C2CC(C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300000967439	0	51	0.0	-78.53	384.06	9.38	-69.15
CC1=CC=C(C)C(C(=O)NCC(C2=CC=C(N(C)C)C=C2)[NH+](C)C)=C1C(=O)[O-]	REAL300000967440	0	57	0.0	-52.17	427.33	11.51	-40.66
CN(C)C1=CC=C(C(CNC(=O)C2C(C(=O)[O-])C2(C)C)[NH+](C)C)C=C1	REAL300000967441	0	54	0.0	-69.49	399.12	9.88	-59.61
CN(C)C1=CC=C(C(CNC(=O)C2CCCC2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967442	0	54	0.0	-53.34	393.06	10.37	-42.97
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC(C1=CC=C(N(C)C)C=C1)[NH+](C)C	REAL300000967443	0	62	0.0	-63.59	439.15	10.78	-52.81
CCC(C)(CC(=O)[O-])C(=O)NCC(C1=CC=C(N(C)C)C=C1)[NH+](C)C	REAL300000967444	0	56	0.0	-69.26	406.00	8.74	-60.52
CN(C)C1=CC=C(C(CNC(=O)C(C)(C)SCC(=O)[O-])[NH+](C)C)C=C1	REAL300000967446	0	54	0.0	-77.29	416.12	9.00	-68.29
CN(C)C1=CC=C(C(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967447	0	56	0.0	-55.48	406.11	10.92	-44.56
CN(C)C1=CC=C(C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C2=CC=CC=C2)[NH+](C)C)C=C1	REAL300000967448	0	58	0.0	-60.33	441.39	11.13	-49.20
CN(C)C1=CC=C(C(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300000967449	0	57	0.0	-81.41	421.94	9.73	-71.68
CN(C)C1=CC=C(C(CNC(=O)C2(C3=CC=CC=C3)CC2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967450	0	58	0.0	-73.26	447.00	11.08	-62.18
CC(C)CC(CC(=O)[O-])C(=O)NCC(C1=CC=C(N(C)C)C=C1)[NH+](C)C	REAL300000967451	0	59	0.0	-65.96	432.18	9.85	-56.11
CN(C)C1=CC=C(C(CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C(=O)[O-])[NH+](C)C)C=C1	REAL300000967452	0	59	0.0	-60.47	426.45	10.13	-50.34
CC1=CC=C(C(CC(=O)NCC(C2=CC=C(N(C)C)C=C2)[NH+](C)C)C(=O)[O-])C=C1	REAL300000967453	0	60	0.0	-73.76	457.91	11.78	-61.98
CN(C)C1=CC=C(C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967454	0	48	0.0	-75.91	366.94	8.94	-66.97
CN(C)C1=CC=C(C(CNC(=O)C(C)(C)OCC(=O)[O-])[NH+](C)C)C=C1	REAL300000967455	0	54	0.0	-80.03	406.32	8.51	-71.52
CC1=C(C(=O)[O-])C(C(=O)NCC(C2=CC=C(N(C)C)C=C2)[NH+](C)C)=C(C)S1	REAL300000967456	0	54	0.0	-54.51	422.25	10.41	-44.10
CN(C)C1=CC=C(C(CNC(=O)CCCCCCC(=O)[O-])[NH+](C)C)C=C1	REAL300000967457	0	59	0.0	-74.92	446.43	10.41	-64.51
CCC1CC(C(=O)[O-])C(C(=O)NCC(C2=CC=C(N(C)C)C=C2)[NH+](C)C)C1	REAL300000967458	0	60	0.0	-55.75	431.95	10.89	-44.86
CN(C)C1=CC=C(C(CNC(=O)CCCCCC(=O)[O-])[NH+](C)C)C=C1	REAL300000967459	0	56	0.0	-76.48	426.47	9.67	-66.81
CN(C)C1=CC=C(C(CNC(=O)CC2(CC(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300000967460	0	54	0.0	-68.47	404.77	9.91	-58.56
CN(C)C1=CC=C(C(CNC(=O)CC2(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300000967461	0	51	0.0	-76.85	393.14	8.60	-68.25
CN(C)C1=CC=C(C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967462	0	56	0.0	-59.81	415.04	7.61	-52.20
CN(C)C1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])CCCCC2)[NH+](C)C)C=C1	REAL300000967463	0	58	0.0	-63.54	425.76	10.26	-53.28
CN(C)C1=CC=C(C(CNC(=O)C2CCC(C(=O)[O-])S2)[NH+](C)C)C=C1	REAL300000967464	0	52	0.0	-71.33	403.99	8.90	-62.43
CN(C)C1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])CCC2)[NH+](C)C)C=C1	REAL300000967465	0	52	0.0	-82.44	395.60	9.17	-73.27
CN(C)C1=CC=C(C(CNC(=O)C23CC2(C(=O)[O-])CCC3)[NH+](C)C)C=C1	REAL300000967466	0	55	0.0	-83.23	405.08	11.35	-71.88
CN(C)C1=CC=C(C(CNC(=O)C2C3CCC(CC3)C2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967467	0	61	0.0	-45.28	427.66	11.00	-34.28
CN(C)C1=CC=C(C(CNC(=O)[C@@H]2CCCCC[C@@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300000967468	0	60	0.0	-70.33	425.41	10.74	-59.59
CN(C)C1=CC=C(C(CNC(=O)CC(C(=O)[O-])C2CCCCC2)[NH+](C)C)C=C1	REAL300000967469	0	63	0.0	-77.19	457.83	11.34	-65.85
CN(C)C1=CC=C(C(CNC(=O)CCCCC(=O)[O-])[NH+](C)C)C=C1	REAL300000967470	0	53	0.0	-72.44	403.43	8.85	-63.59
CN(C)C1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])CCCCCC2)[NH+](C)C)C=C1	REAL300000967471	0	61	0.0	-84.56	429.74	12.83	-71.73
CN(C)C1=CC=C(C(CNC(=O)CC(CC2=CC=CC=C2)C(=O)[O-])[NH+](C)C)C=C1	REAL300000967472	0	60	0.0	-73.17	460.09	11.97	-61.20
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(F)CN(C(=O)OC(C)(C)C)C2)CC1	REAL300000967505	0	57	0.0	-63.56	427.09	7.66	-55.90
C[C@@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=CC2=CC=CC=C21	REAL300000967571	0	52	0.0	-66.52	384.97	11.14	-55.38
CC1=CC=CN=C1C(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C(C)(C)C	REAL300000967639	0	57	0.0	-59.87	402.51	9.94	-49.93
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CN=C3COCCN23)CC1	REAL300000967700	0	48	0.0	-69.54	360.48	5.92	-63.62
O=C([O-])C1(CC(=O)NCC2=CN=C3COCCN23)CC[N@H+](CC2=CC=CC=C2)C1	REAL300000967720	0	55	0.0	-62.39	425.61	9.16	-53.23
O=C([O-])C1(CC(=O)NCC2=CN=C3COCCN23)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000967720	1	55	0.0	-60.79	427.29	9.18	-51.61
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(C(=O)[O-])CCCC1	REAL300000967728	0	59	0.0	-84.01	424.31	12.27	-71.74
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(C(=O)[O-])CCCC1	REAL300000967728	1	59	0.0	-77.95	423.81	12.03	-65.92
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300000967729	0	58	0.0	-79.02	418.95	10.85	-68.17
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300000967729	1	58	0.0	-78.25	407.89	10.25	-68.00
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000967730	0	59	0.0	-81.52	449.82	13.38	-68.14
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC(C(=O)[O-])C1=CC=CC=C1	REAL300000967730	1	59	0.0	-81.84	443.17	13.40	-68.44
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000967731	0	62	0.0	-83.26	432.46	12.70	-70.56
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(C(=O)[O-])CCCCC1	REAL300000967731	1	62	0.0	-78.81	434.02	12.40	-66.41
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000967732	0	57	0.0	-59.73	407.54	10.83	-48.90
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000967732	1	57	0.0	-58.73	411.86	11.43	-47.30
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CCC(=O)[O-]	REAL300000967733	0	49	0.0	-73.16	368.40	9.26	-63.90
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CCC(=O)[O-]	REAL300000967733	1	49	0.0	-72.71	364.04	8.64	-64.07
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000967734	0	62	0.0	-71.93	438.52	12.08	-59.85
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(CC(=O)[O-])CCCC1	REAL300000967734	1	62	0.0	-71.06	437.78	12.06	-59.00
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CSCC(=O)[O-]	REAL300000967735	0	50	0.0	-81.31	391.26	9.83	-71.48
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CSCC(=O)[O-]	REAL300000967735	1	50	0.0	-81.28	391.30	9.83	-71.45
CCC(CC)(CC(=O)NCC1CC[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000967736	0	61	0.0	-84.06	430.65	12.02	-72.04
CCC(CC)(CC(=O)NCC1CC[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000967736	1	61	0.0	-84.25	430.62	12.02	-72.23
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC(C)(C)C(=O)[O-]	REAL300000967737	0	55	0.0	-72.42	395.33	9.75	-62.67
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC(C)(C)C(=O)[O-]	REAL300000967737	1	55	0.0	-72.42	395.28	9.74	-62.68
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000967738	0	57	0.0	-60.31	411.32	11.19	-49.12
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]	REAL300000967738	1	57	0.0	-59.94	405.99	11.08	-48.86
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000967739	0	57	0.0	-59.73	407.54	10.83	-48.90
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1CC=CCC1C(=O)[O-]	REAL300000967739	1	57	0.0	-58.73	411.86	11.43	-47.30
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1CCC(C(=O)[O-])O1	REAL300000967740	0	54	0.0	-86.18	400.45	9.74	-76.44
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1CCC(C(=O)[O-])O1	REAL300000967740	1	54	0.0	-80.01	404.24	10.10	-69.91
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000967741	0	61	0.0	-61.48	442.57	12.35	-49.13
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1C2C=CC(CC2)C1C(=O)[O-]	REAL300000967741	1	61	0.0	-68.54	433.80	12.41	-56.13
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000967742	0	59	0.0	-72.00	424.90	11.50	-60.50
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(CC(=O)[O-])CCC1	REAL300000967742	1	59	0.0	-70.04	424.32	11.28	-58.76
CC(OC(C)C(=O)NCC1CC[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000967743	0	56	0.0	-86.95	414.62	9.99	-76.96
CC(OC(C)C(=O)NCC1CC[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000967743	1	56	0.0	-87.85	425.68	10.60	-77.25
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000967744	0	57	0.0	-85.74	415.62	9.77	-75.97
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(C(=O)[O-])CCOC1	REAL300000967744	1	57	0.0	-79.28	415.09	9.53	-69.75
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(C(=O)[O-])CCC1	REAL300000967745	0	56	0.0	-85.15	407.71	11.79	-73.36
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)CC1(C(=O)[O-])CCC1	REAL300000967745	1	56	0.0	-78.43	410.68	10.76	-67.67
CC(SC(C)C(=O)NCC1CC[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000967746	0	56	0.0	-85.44	426.22	10.46	-74.98
CC(SC(C)C(=O)NCC1CC[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300000967746	1	56	0.0	-85.23	437.10	11.04	-74.19
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000967747	0	57	0.0	-68.78	424.95	12.21	-56.57
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1=C(C(=O)[O-])CCCC1	REAL300000967747	1	57	0.0	-92.33	411.82	12.30	-80.03
CC(CC(=O)[O-])CC(=O)NCC1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300000967748	0	55	0.0	-81.34	402.54	10.49	-70.85
CC(CC(=O)[O-])CC(=O)NCC1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300000967748	1	55	0.0	-81.29	402.51	10.49	-70.80
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000967749	0	59	0.0	-84.60	425.43	11.42	-73.18
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	REAL300000967749	1	59	0.0	-73.11	418.22	11.19	-61.92
CC1C[N@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1CC(C(=O)[O-])C1	REAL300000967750	0	53	0.0	-72.96	393.86	10.16	-62.80
CC1C[N@@H+](CC2=CC=CC=C2)CCC1CNC(=O)C1CC(C(=O)[O-])C1	REAL300000967750	1	53	0.0	-82.25	395.20	10.43	-71.82
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CC(C)[NH+]1CCN(C(C)(C)CNC(=O)CC2(C(=O)[O-])CCC2)CC1	REAL300000974947	0	57	0.0	-81.37	394.19	7.62	-73.75
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C(C)SC(C)C(=O)[O-])CC1	REAL300000974948	0	57	0.0	-75.87	413.97	6.83	-69.04
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2=C(C(=O)[O-])CCCC2)CC1	REAL300000974949	0	58	0.0	-86.06	402.24	8.67	-77.39
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2=CC(F)=C(F)C=C2C(=O)[O-])CC1	REAL300000974950	0	54	0.0	-73.50	399.76	7.97	-65.53
CC(CC(=O)[O-])CC(=O)NCC(C)(C)N1CC[NH+](C(C)C)CC1	REAL300000974951	0	56	0.0	-74.61	388.74	6.34	-68.27
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])CC1	REAL300000974952	0	60	0.0	-82.20	408.74	7.41	-74.79
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2CC(C(=O)[O-])C2)CC1	REAL300000974953	0	54	0.0	-73.40	384.45	6.50	-66.90
CC1=CC=C(C)C(C(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)=C1C(=O)[O-]	REAL300000974954	0	60	0.0	-81.07	432.62	8.27	-72.80
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2C(C(=O)[O-])C2(C)C)CC1	REAL300000974955	0	57	0.0	-55.91	402.68	7.11	-48.80
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2CCCC2C(=O)[O-])CC1	REAL300000974956	0	57	0.0	-71.43	400.67	7.07	-64.36
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C(C)(CC(=O)[O-])C2=CSC=C2)CC1	REAL300000974957	0	60	0.0	-73.87	428.04	8.29	-65.58
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC(C)(C)N1CC[NH+](C(C)C)CC1	REAL300000974958	0	65	0.0	-75.12	434.89	8.40	-66.72
CCC(C)(CC(=O)[O-])C(=O)NCC(C)(C)N1CC[NH+](C(C)C)CC1	REAL300000974959	0	59	0.0	-67.89	399.67	6.55	-61.34
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C(C)(C)SCC(=O)[O-])CC1	REAL300000974961	0	57	0.0	-77.14	409.78	6.81	-70.33
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])CC1	REAL300000974962	0	59	0.0	-66.99	401.69	7.94	-59.05
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300000974963	0	61	0.0	-73.30	432.50	9.15	-64.15
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)CC1	REAL300000974964	0	60	0.0	-80.39	414.76	7.40	-72.99
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2(C3=CC=CC=C3)CC2C(=O)[O-])CC1	REAL300000974965	0	61	0.0	-75.79	440.22	9.24	-66.55
CC(C)CC(CC(=O)[O-])C(=O)NCC(C)(C)N1CC[NH+](C(C)C)CC1	REAL300000974966	0	62	0.0	-50.74	423.54	7.98	-42.76
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C(=O)[O-])CC1	REAL300000974967	0	62	0.0	-64.13	419.43	7.95	-56.18
CC1=CC=C(C(CC(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)C(=O)[O-])C=C1	REAL300000974968	0	63	0.0	-78.12	450.13	9.56	-68.56
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300000974969	0	51	0.0	-76.85	364.25	6.81	-70.04
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C(C)(C)OCC(=O)[O-])CC1	REAL300000974970	0	57	0.0	-81.30	399.99	6.32	-74.98
CC1=C(C(=O)[O-])C(C(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)=C(C)S1	REAL300000974971	0	57	0.0	-77.37	424.26	7.52	-69.85
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)CCCCCCC(=O)[O-])CC1	REAL300000974972	0	62	0.0	-72.91	440.63	8.24	-64.67
CCC1CC(C(=O)[O-])C(C(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)C1	REAL300000974973	0	63	0.0	-73.58	431.37	7.69	-65.89
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)CCCCCC(=O)[O-])CC1	REAL300000974974	0	59	0.0	-75.94	419.13	7.46	-68.48
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300000974975	0	57	0.0	-62.42	400.20	6.96	-55.46
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)CC2(C(=O)[O-])CC2)CC1	REAL300000974976	0	54	0.0	-73.00	385.30	6.29	-66.71
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300000974977	0	59	0.0	-78.19	409.04	5.33	-72.86
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2=C(C(=O)[O-])CCCCC2)CC1	REAL300000974978	0	61	0.0	-88.58	418.12	9.05	-79.53
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2CCC(C(=O)[O-])S2)CC1	REAL300000974979	0	55	0.0	-65.10	398.52	6.59	-58.51
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2=C(C(=O)[O-])CCC2)CC1	REAL300000974980	0	55	0.0	-72.00	391.59	6.76	-65.24
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C23CC2(C(=O)[O-])CCC3)CC1	REAL300000974981	0	58	0.0	-52.01	404.05	7.72	-44.29
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2C3CCC(CC3)C2C(=O)[O-])CC1	REAL300000974982	0	64	0.0	-62.59	423.87	8.92	-53.67
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)[C@@H]2CCCCC[C@@H]2C(=O)[O-])CC1	REAL300000974983	0	63	0.0	-82.81	418.77	8.47	-74.34
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)CC(C(=O)[O-])C2CCCCC2)CC1	REAL300000974984	0	66	0.0	-76.80	451.68	9.15	-67.65
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)CCCCC(=O)[O-])CC1	REAL300000974985	0	56	0.0	-70.12	397.63	6.68	-63.44
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)C2=C(C(=O)[O-])CCCCCC2)CC1	REAL300000974986	0	64	0.0	-87.84	425.59	9.50	-78.34
CC(C)[NH+]1CCN(C(C)(C)CNC(=O)CC(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300000974987	0	63	0.0	-82.39	452.76	9.76	-72.63
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=NC=CC=C2Br)CC1	REAL300000975023	0	42	0.0	-63.36	338.77	6.84	-56.52
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCN2CC(C)(C)OC3=CC=CC=C32)CC1	REAL300000975086	0	59	0.0	-69.50	422.81	8.10	-61.40
CC1=CC(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CC([N+](=O)[O-])=C1	REAL300000975144	0	45	0.0	-66.82	349.61	9.33	-57.49
CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=CC([N+](=O)[O-])=C1	REAL300000975164	0	52	0.0	-57.18	415.94	12.50	-44.68
CC1=CC(NC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=CC([N+](=O)[O-])=C1	REAL300000975164	1	52	0.0	-60.47	417.87	12.24	-48.23
C=CC(C)(CC)NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000975184	0	54	0.0	-66.37	396.85	10.03	-56.34
C=CC(C)(CC)NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000975184	1	54	0.0	-62.05	393.64	10.57	-51.48
C=CC(C)(CC)NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000975185	0	53	0.0	-51.76	387.82	10.50	-41.26
C=CC(C)(CC)NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000975185	1	53	0.0	-50.67	385.88	10.41	-40.26
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=CC(OC(F)(F)F)=C2)CC1	REAL300000975225	0	47	0.0	-61.21	371.64	7.99	-53.22
C[C@H](COC(C)(C)C)NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000975274	0	52	0.0	-60.29	374.37	7.31	-52.98
C[C@H](COC(C)(C)C)NC(=O)C12CCC1(C(=O)[O-])C[N@H+](CC1=CC=CC=C1)C2	REAL300000975282	0	60	0.0	-67.84	447.95	9.71	-58.13
C[C@H](COC(C)(C)C)NC(=O)C12CCC1(C(=O)[O-])C[N@@H+](CC1=CC=CC=C1)C2	REAL300000975282	1	60	0.0	-62.48	447.36	9.95	-52.53
C[C@H](COC(C)(C)C)NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000975284	0	59	0.0	-55.99	443.38	10.47	-45.52
C[C@H](COC(C)(C)C)NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000975284	1	59	0.0	-55.88	442.92	10.49	-45.39
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2CC2CC2=CC=CC=C2)CC1	REAL300000975329	0	53	0.0	-64.31	397.60	11.12	-53.19
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(OC3=NC=CN=C3C#N)C=C2)CC1	REAL300000975389	0	50	0.0	-70.63	401.64	6.65	-63.98
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2OCC3=CC=CC=C32)CC1	REAL300000975485	0	48	0.0	-62.94	361.28	7.57	-55.37
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)NCC1OCC2=CC=CC=C21	REAL300000975505	0	55	0.0	-56.73	429.92	10.77	-45.96
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)NCC1OCC2=CC=CC=C21	REAL300000975505	1	55	0.0	-60.03	429.47	10.44	-49.59
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC(C)(C)C2=CCOCC2)CC1	REAL300000975543	0	54	0.0	-65.72	381.71	7.79	-57.93
C[NH+]1CCC(CC(=O)[O-])(C(=O)N[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL300000975590	0	47	0.0	-63.63	353.41	9.56	-54.07
O=C([O-])C12CCC1(C(=O)N[C@@H]1C[C@H]1C1=CC=CC=C1)C[N@H+](CC1=CC=CC=C1)C2	REAL300000975600	0	55	0.0	-70.96	426.41	12.50	-58.46
O=C([O-])C12CCC1(C(=O)N[C@@H]1C[C@H]1C1=CC=CC=C1)C[N@@H+](CC1=CC=CC=C1)C2	REAL300000975600	1	55	0.0	-77.70	426.88	12.49	-65.21
O=C(CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1)N[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300000975603	0	54	0.0	-52.75	421.02	12.50	-40.25
O=C(CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1)N[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300000975603	1	54	0.0	-53.28	421.87	12.53	-40.75
CC(CC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)(C(=O)[O-])C1=CC=CC=C1	REAL300000975611	0	52	0.0	-71.26	381.98	8.39	-62.87
CC(CC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)(C(=O)[O-])C1=CC=CC=C1	REAL300000975611	1	52	0.0	-78.85	388.29	8.36	-70.49
O=C(CC1(C(=O)[O-])CCCCCC1)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975612	0	55	0.0	-76.10	375.45	7.78	-68.32
O=C(CC1(C(=O)[O-])CCCCCC1)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975612	1	55	0.0	-78.84	375.11	7.85	-70.99
O=C(CC1(C(=O)[O-])CCCC1)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975613	0	49	0.0	-77.73	358.27	6.98	-70.75
O=C(CC1(C(=O)[O-])CCCC1)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975613	1	49	0.0	-74.03	357.93	7.05	-66.98
CC(C)(CC(=O)[O-])CC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975614	0	48	0.0	-68.73	337.82	5.56	-63.17
CC(C)(CC(=O)[O-])CC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975614	1	48	0.0	-72.67	345.88	5.62	-67.05
O=C([O-])C(CC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C1=CC=CC=C1	REAL300000975615	0	49	0.0	-66.53	366.91	8.36	-58.17
O=C([O-])C(CC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C1=CC=CC=C1	REAL300000975615	1	49	0.0	-71.13	373.22	8.31	-62.82
O=C(CC1(C(=O)[O-])CCCCC1)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975616	0	52	0.0	-68.23	361.88	7.57	-60.66
O=C(CC1(C(=O)[O-])CCCCC1)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975616	1	52	0.0	-74.72	368.14	7.42	-67.30
O=C([O-])C1CC=CCC1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975617	0	47	0.0	-77.24	352.76	6.30	-70.94
O=C([O-])C1CC=CCC1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975617	1	47	0.0	-55.71	345.42	6.26	-49.45
O=C([O-])CC1(CC(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)CCCCC1	REAL300000975618	0	55	0.0	-60.89	374.41	7.25	-53.64
O=C([O-])CC1(CC(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)CCCCC1	REAL300000975618	1	55	0.0	-67.91	380.51	7.23	-60.68
O=C([O-])CC1(CC(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)CCCC1	REAL300000975619	0	52	0.0	-63.62	371.74	6.77	-56.85
O=C([O-])CC1(CC(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)CCCC1	REAL300000975619	1	52	0.0	-67.84	371.39	6.83	-61.01
O=C([O-])CSCC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975620	0	40	0.0	-70.67	316.83	4.52	-66.15
O=C([O-])CSCC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975620	1	40	0.0	-70.84	317.33	4.41	-66.43
CCC(CC)(CC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C(=O)[O-]	REAL300000975621	0	51	0.0	-66.02	352.25	6.67	-59.35
CCC(CC)(CC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C(=O)[O-]	REAL300000975621	1	51	0.0	-74.32	360.32	6.73	-67.59
O=C(CC1(C(=O)[O-])CC2=CC=CC=C2C1)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975622	0	53	0.0	-67.90	389.09	9.29	-58.61
O=C(CC1(C(=O)[O-])CC2=CC=CC=C2C1)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975622	1	53	0.0	-74.02	395.62	9.09	-64.93
CC(CC(=O)[O-])(C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C1CCCCC1	REAL300000975623	0	58	0.0	-63.70	395.34	8.39	-55.31
CC(CC(=O)[O-])(C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C1CCCCC1	REAL300000975623	1	58	0.0	-66.29	401.56	8.38	-57.91
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975624	0	47	0.0	-54.25	339.17	6.24	-48.01
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975624	1	47	0.0	-53.15	337.79	6.04	-47.11
O=C([O-])C1CC=CCC1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975625	0	47	0.0	-77.24	352.76	6.30	-70.94
O=C([O-])C1CC=CCC1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975625	1	47	0.0	-55.71	345.42	6.26	-49.45
O=C([O-])C1CCC(C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)O1	REAL300000975626	0	44	0.0	-75.88	330.40	5.03	-70.85
O=C([O-])C1CCC(C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)O1	REAL300000975626	1	44	0.0	-77.35	332.48	5.00	-72.35
O=C([O-])C1C2C=CC(CC2)C1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975627	0	51	0.0	-59.83	369.89	7.03	-52.80
O=C([O-])C1C2C=CC(CC2)C1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975627	1	51	0.0	-58.59	362.87	6.99	-51.60
CC(CC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000975628	0	52	0.0	-67.71	398.72	8.91	-58.80
CC(CC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300000975628	1	52	0.0	-68.03	397.48	8.70	-59.33
O=C([O-])CC1(CC(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)CCC1	REAL300000975629	0	49	0.0	-64.86	358.88	6.24	-58.62
O=C([O-])CC1(CC(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)CCC1	REAL300000975629	1	49	0.0	-65.19	356.96	6.17	-59.02
CC(OC(C)C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C(=O)[O-]	REAL300000975630	0	46	0.0	-74.31	349.87	5.52	-68.79
CC(OC(C)C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C(=O)[O-]	REAL300000975630	1	46	0.0	-78.96	356.10	5.50	-73.46
O=C(CC1(C(=O)[O-])CCOC1)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975631	0	47	0.0	-79.20	349.55	4.48	-74.72
O=C(CC1(C(=O)[O-])CCOC1)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975631	1	47	0.0	-75.62	347.62	4.42	-71.20
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)C=C1	REAL300000975632	0	55	0.0	-70.47	416.84	7.02	-63.45
COC1=CC=C(N(CC(=O)[O-])CC(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)C=C1	REAL300000975632	1	55	0.0	-70.32	415.59	6.82	-63.50
O=C([O-])CN(CC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C1=CC=C(Cl)C=C1	REAL300000975633	0	51	0.0	-66.40	404.06	8.25	-58.15
O=C([O-])CN(CC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C1=CC=C(Cl)C=C1	REAL300000975633	1	51	0.0	-66.72	402.81	8.04	-58.68
O=C(CC1(C(=O)[O-])CCC1)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975634	0	46	0.0	-78.11	341.66	6.50	-71.61
O=C(CC1(C(=O)[O-])CCC1)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975634	1	46	0.0	-76.60	343.53	5.74	-70.86
CC(SC(C)C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C(=O)[O-]	REAL300000975635	0	46	0.0	-73.51	355.55	5.78	-67.73
CC(SC(C)C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C(=O)[O-]	REAL300000975635	1	46	0.0	-77.70	361.33	5.75	-71.95
O=C([O-])C1=C(C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)CCCC1	REAL300000975636	0	47	0.0	-60.14	352.17	6.94	-53.20
O=C([O-])C1=C(C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)CCCC1	REAL300000975636	1	47	0.0	-67.55	350.28	6.88	-60.67
O=C(CC1(C(=O)[O-])CCCC2=CC=CC=C21)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975637	0	56	0.0	-72.11	399.25	9.51	-62.60
O=C(CC1(C(=O)[O-])CCCC2=CC=CC=C21)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975637	1	56	0.0	-80.08	405.86	9.06	-71.02
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975638	0	43	0.0	-62.68	339.82	6.93	-55.75
O=C([O-])C1=CC(F)=C(F)C=C1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975638	1	43	0.0	-77.15	347.90	7.10	-70.05
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975639	0	49	0.0	-70.38	346.10	6.20	-64.18
O=C([O-])[C@H]1CCCC[C@H]1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975639	1	49	0.0	-77.84	351.65	6.90	-70.94
CC1=CC=C(C)C(C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)=C1C(=O)[O-]	REAL300000975640	0	49	0.0	-63.34	366.30	7.18	-56.16
CC1=CC=C(C)C(C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)=C1C(=O)[O-]	REAL300000975640	1	49	0.0	-66.08	371.04	7.29	-58.79
CC1(C)C(C(=O)[O-])C1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975641	0	46	0.0	-63.15	338.22	5.82	-57.33
CC1(C)C(C(=O)[O-])C1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975641	1	46	0.0	-66.53	347.49	5.91	-60.62
O=C([O-])C1CCCC1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975642	0	46	0.0	-59.75	334.42	6.03	-53.72
O=C([O-])C1CCCC1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975642	1	46	0.0	-58.90	333.14	5.83	-53.07
CC(CC(=O)[O-])(C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C1=CSC=C1	REAL300000975643	0	49	0.0	-63.34	369.19	7.22	-56.12
CC(CC(=O)[O-])(C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C1=CSC=C1	REAL300000975643	1	49	0.0	-65.42	373.83	7.08	-58.34
O=C([O-])CC(C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C1=C(F)C=CC=C1Cl	REAL300000975644	0	49	0.0	-63.45	381.74	7.77	-55.68
O=C([O-])CC(C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C1=C(F)C=CC=C1Cl	REAL300000975644	1	49	0.0	-66.47	386.41	7.63	-58.84
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975645	0	54	0.0	-66.61	380.42	7.30	-59.31
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975645	1	54	0.0	-71.78	382.38	7.30	-64.48
CCC(CC(=O)[O-])(C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C1=CC=C(C)C=C1	REAL300000975646	0	58	0.0	-72.89	418.21	9.19	-63.70
CCC(CC(=O)[O-])(C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C1=CC=C(C)C=C1	REAL300000975646	1	58	0.0	-65.64	416.61	9.16	-56.48
CC(CC(=O)[O-])(C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C1=CC=C(F)C=C1	REAL300000975647	0	52	0.0	-62.78	383.80	8.23	-54.55
CC(CC(=O)[O-])(C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C1=CC=C(F)C=C1	REAL300000975647	1	52	0.0	-64.63	390.03	8.22	-56.41
CCC(C)(CC(=O)[O-])C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975648	0	48	0.0	-69.71	347.36	5.39	-64.32
CCC(C)(CC(=O)[O-])C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975648	1	48	0.0	-69.66	347.01	5.47	-64.19
CC(C)(SCC(=O)[O-])C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975650	0	46	0.0	-77.50	357.48	5.65	-71.85
CC(C)(SCC(=O)[O-])C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975650	1	46	0.0	-72.87	351.17	5.65	-67.22
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975651	0	48	0.0	-53.26	349.57	6.72	-46.54
O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975651	1	48	0.0	-52.19	341.57	6.64	-45.55
O=C(CC1(C(=O)[O-])CCC2=CC=CC=C21)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975652	0	53	0.0	-71.69	390.09	9.10	-62.59
O=C(CC1(C(=O)[O-])CCC2=CC=CC=C21)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975652	1	53	0.0	-77.61	392.75	9.10	-68.51
O=C([O-])[C@]1(C2=CC=CC=C2)C[C@@H]1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975653	0	50	0.0	-74.66	388.25	7.94	-66.72
O=C([O-])[C@]1(C2=CC=CC=C2)C[C@@H]1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975653	1	50	0.0	-69.73	379.88	7.83	-61.90
O=C([O-])[C@H]1CCC[C@@H](C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)C1	REAL300000975654	0	49	0.0	-75.76	356.01	6.45	-69.31
O=C([O-])[C@H]1CCC[C@@H](C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)C1	REAL300000975654	1	49	0.0	-75.54	353.93	6.23	-69.31
O=C([O-])C1CC1(C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C1=CC=CC=C1	REAL300000975655	0	50	0.0	-62.66	385.49	7.98	-54.68
O=C([O-])C1CC1(C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)C1=CC=CC=C1	REAL300000975655	1	50	0.0	-80.86	387.01	8.07	-72.79
O=C([O-])C1(CC(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)CC(F)(F)C1(F)F	REAL300000975656	0	46	0.0	-65.12	353.24	6.69	-58.43
O=C([O-])C1(CC(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)CC(F)(F)C1(F)F	REAL300000975656	1	46	0.0	-66.09	366.05	5.99	-60.10
CC(C)CC(CC(=O)[O-])C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975657	0	51	0.0	-63.21	364.59	7.07	-56.14
CC(C)CC(CC(=O)[O-])C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975657	1	51	0.0	-62.79	369.01	6.75	-56.04
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975658	0	51	0.0	-64.22	360.57	7.17	-57.05
C[C@]1(C(=O)[O-])[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975658	1	51	0.0	-75.20	366.43	7.29	-67.91
CC1=CC=C(C(CC(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)C(=O)[O-])C=C1	REAL300000975659	0	52	0.0	-68.84	389.46	8.40	-60.44
CC1=CC=C(C(CC(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)C(=O)[O-])C=C1	REAL300000975659	1	52	0.0	-69.36	389.96	8.29	-61.07
CC(C)(OCC(=O)[O-])C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975660	0	46	0.0	-81.02	347.69	5.16	-75.86
CC(C)(OCC(=O)[O-])C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975660	1	46	0.0	-75.79	341.37	5.16	-70.63
CC1=C(C(=O)[O-])C(C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)=C(C)S1	REAL300000975661	0	46	0.0	-65.89	359.82	6.23	-59.66
CC1=C(C(=O)[O-])C(C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)=C(C)S1	REAL300000975661	1	46	0.0	-74.10	366.69	6.25	-67.85
O=C([O-])CCCCCCC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975662	0	51	0.0	-70.74	379.97	7.08	-63.66
O=C([O-])CCCCCCC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975662	1	51	0.0	-73.90	388.03	7.14	-66.76
CCC1CC(C(=O)[O-])C(C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)C1	REAL300000975663	0	52	0.0	-59.88	373.68	7.28	-52.60
CCC1CC(C(=O)[O-])C(C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)C1	REAL300000975663	1	52	0.0	-70.34	376.96	7.05	-63.29
O=C([O-])CCCCCC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975664	0	48	0.0	-72.02	358.47	6.30	-65.72
O=C([O-])CCCCCC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975664	1	48	0.0	-76.02	366.53	6.36	-69.66
O=C([O-])CC1(CC(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)CC1	REAL300000975665	0	46	0.0	-65.83	340.61	5.94	-59.89
O=C([O-])CC1(CC(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)CC1	REAL300000975665	1	46	0.0	-67.89	350.65	5.95	-61.94
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975666	0	48	0.0	-63.37	348.60	4.61	-58.76
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975666	1	48	0.0	-63.16	349.29	4.36	-58.80
O=C([O-])C1=C(C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)CCCCC1	REAL300000975667	0	50	0.0	-77.13	359.45	8.08	-69.05
O=C([O-])C1=C(C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)CCCCC1	REAL300000975667	1	50	0.0	-68.71	365.93	6.88	-61.83
O=C([O-])C1CCC(C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)S1	REAL300000975668	0	44	0.0	-75.22	344.67	5.42	-69.80
O=C([O-])C1CCC(C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)S1	REAL300000975668	1	44	0.0	-71.47	338.63	5.43	-66.04
O=C([O-])C1=C(C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)CCC1	REAL300000975669	0	44	0.0	-62.21	339.09	5.64	-56.57
O=C([O-])C1=C(C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)CCC1	REAL300000975669	1	44	0.0	-69.18	337.18	5.59	-63.59
O=C([O-])C12CC1(C(=O)NCC1C[N@@H+]3CC4CC3(C4)CO1)CCC2	REAL300000975670	0	47	0.0	-65.30	346.38	6.21	-59.09
O=C([O-])C12CC1(C(=O)NCC1C[N@H+]3CC4CC3(C4)CO1)CCC2	REAL300000975670	1	47	0.0	-81.99	349.68	7.20	-74.79
O=C([O-])C1C2CCC(CC2)C1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975671	0	53	0.0	-51.78	368.98	7.56	-44.22
O=C([O-])C1C2CCC(CC2)C1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975671	1	53	0.0	-58.09	372.02	7.00	-51.09
O=C([O-])[C@H]1CCCCC[C@H]1C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975672	0	52	0.0	-56.20	370.25	6.64	-49.56
O=C([O-])[C@H]1CCCCC[C@H]1C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975672	1	52	0.0	-78.70	364.45	7.42	-71.28
O=C(CC(C(=O)[O-])C1CCCCC1)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975673	0	55	0.0	-71.39	392.75	8.09	-63.30
O=C(CC(C(=O)[O-])C1CCCCC1)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975673	1	55	0.0	-79.43	399.08	8.05	-71.38
O=C([O-])C1=C(C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)CCCCCC1	REAL300000975674	0	53	0.0	-84.07	374.04	8.59	-75.48
O=C([O-])C1=C(C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)CCCCCC1	REAL300000975674	1	53	0.0	-76.77	365.52	8.48	-68.29
O=C([O-])C(CC(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)CC1=CC=CC=C1	REAL300000975675	0	52	0.0	-71.95	393.84	8.70	-63.25
O=C([O-])C(CC(=O)NCC1C[N@H+]2CC3CC2(C3)CO1)CC1=CC=CC=C1	REAL300000975675	1	52	0.0	-79.79	400.15	8.66	-71.13
O=C([O-])CC(CC1=CC=C(Cl)C=C1)C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL300000975676	0	52	0.0	-63.18	408.23	8.57	-54.61
O=C([O-])CC(CC1=CC=C(Cl)C=C1)C(=O)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL300000975676	1	52	0.0	-69.51	408.44	9.24	-60.27
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2C[N@@H+]3CC4CC3(C4)CO2)C=C1	REAL300000975677	0	53	0.0	-67.18	403.91	6.64	-60.54
COC1=CC=C(C(CC(=O)[O-])C(=O)NCC2C[N@H+]3CC4CC3(C4)CO2)C=C1	REAL300000975677	1	53	0.0	-67.49	402.00	6.59	-60.90
O=C([O-])CC(C(=O)NCC1C[N@@H+]2CC3CC2(C3)CO1)C1=CC=C(Cl)C=C1	REAL300000975678	0	49	0.0	-63.88	391.15	7.86	-56.02
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CC1=CC=CC=C1C(CF)NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1	REAL300000984224	0	49	0.0	-63.35	360.35	9.54	-53.81
CC1=CC=CC=C1C(CF)NC(=O)CC1(C(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300000984244	0	56	0.0	-59.04	431.37	12.83	-46.21
CC1=CC=CC=C1C(CF)NC(=O)CC1(C(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300000984244	1	56	0.0	-56.17	435.35	13.29	-42.88
C[NH+]1CCC(CC(=O)[O-])(C(=O)NC2=CC=C(C#N)C(OC(F)(F)F)=C2)CC1	REAL300000984339	0	45	0.0	-61.29	365.16	8.21	-53.08
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(C3=NNC=C3)C=C2)CC1	REAL300000984406	0	50	0.0	-66.29	384.53	8.24	-58.05
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2CCC3(CCOC3)O2)CC1	REAL300000984468	0	52	0.0	-60.59	378.25	5.51	-55.08
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCC23CCC(CC2)C3(C)C)CC1	REAL300000984532	0	59	0.0	-63.58	403.75	10.13	-53.45
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC3=CC=C(F)C=C3NC2=O)CC1	REAL300000984596	0	49	0.0	-60.65	382.72	7.28	-53.37
CCC1=NC(C(NC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)C2=CC=CC=C2)=NO1	REAL300000984660	0	54	0.0	-64.86	417.66	8.39	-56.47
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCCC(N2CCOCC2)C(F)(F)F)CC1	REAL300000984719	0	55	0.0	-62.78	400.19	5.15	-57.63
CC1=CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)=CS1	REAL300000984761	0	43	0.0	-63.20	337.51	7.94	-55.26
CC1=CC(CNC(=O)C23CCC2(C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C3)=CS1	REAL300000984769	0	51	0.0	-71.25	406.38	11.38	-59.87
CC1=CC(CNC(=O)C23CCC2(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C3)=CS1	REAL300000984769	1	51	0.0	-65.92	410.37	10.56	-55.36
CC1=CC(CNC(=O)CC2(C(=O)[O-])CC[N@H+](CC3=CC=CC=C3)C2)=CS1	REAL300000984771	0	50	0.0	-53.93	403.16	11.15	-42.78
CC1=CC(CNC(=O)CC2(C(=O)[O-])CC[N@@H+](CC3=CC=CC=C3)C2)=CS1	REAL300000984771	1	50	0.0	-56.05	404.65	11.17	-44.88
CC(NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=NN(C2=CC=CC=C2)C=C1	REAL300000984814	0	53	0.0	-63.53	404.30	10.14	-53.39
C[C@@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C2OC(C)CC2=C1	REAL300000984883	0	54	0.0	-66.46	400.15	9.64	-56.82
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2=CC=C(C(F)C(F)(F)F)C=C2)CC1	REAL300000984946	0	49	0.0	-68.09	389.84	9.99	-58.10
COCCN1CC(CNC(=O)C2(CC(=O)[O-])CC[NH+](C)CC2)CC1=O	REAL300000985013	0	54	0.0	-67.06	405.12	5.94	-61.12
C[C@H](NC(=O)C1(CC(=O)[O-])CC[NH+](C)CC1)C1=CC=C2OC(C)CC2=C1	REAL300000985082	0	54	0.0	-62.93	400.19	9.64	-53.29
CC(C)[NH+]1CCN(C2(CNC(=O)CC3(C(=O)[O-])CCCC3)CCCC2)CC1	REAL300000985113	0	64	0.0	-70.65	435.55	9.50	-61.15
CC(C)N1CC[NH+](C2(CNC(=O)CC3(C(=O)[O-])CCCC3)CCCC2)CC1	REAL300000985113	1	64	0.0	-66.43	436.55	9.35	-57.08
CC(C)[NH+]1CCN(C2(CNC(=O)CC(C)(C)CC(=O)[O-])CCCC2)CC1	REAL300000985114	0	63	0.0	-71.71	422.69	7.80	-63.91
CC(C)N1CC[NH+](C2(CNC(=O)CC(C)(C)CC(=O)[O-])CCCC2)CC1	REAL300000985114	1	63	0.0	-69.24	424.51	7.92	-61.32
CC(C)[NH+]1CCN(C2(CNC(=O)CC3(C(=O)[O-])CCCCC3)CCCC2)CC1	REAL300000985115	0	67	0.0	-73.68	444.99	9.58	-64.10
CC(C)N1CC[NH+](C2(CNC(=O)CC3(C(=O)[O-])CCCCC3)CCCC2)CC1	REAL300000985115	1	67	0.0	-67.26	443.81	9.50	-57.76
CC(C)[NH+]1CCN(C2(CNC(=O)C3CC=CCC3C(=O)[O-])CCCC2)CC1	REAL300000985116	0	62	0.0	-86.61	430.43	8.69	-77.92
CC(C)N1CC[NH+](C2(CNC(=O)C3CC=CCC3C(=O)[O-])CCCC2)CC1	REAL300000985116	1	62	0.0	-68.13	421.30	8.93	-59.20
CC(C)[NH+]1CCN(C2(CNC(=O)CCC(=O)[O-])CCCC2)CC1	REAL300000985117	0	54	0.0	-65.43	378.84	6.19	-59.24
CC(C)N1CC[NH+](C2(CNC(=O)CCC(=O)[O-])CCCC2)CC1	REAL300000985117	1	54	0.0	-60.82	380.65	6.31	-54.51
CC(C)[NH+]1CCN(C2(CNC(=O)CC3(CC(=O)[O-])CCCC3)CCCC2)CC1	REAL300000985118	0	67	0.0	-63.09	448.91	9.27	-53.82
CC(C)N1CC[NH+](C2(CNC(=O)CC3(CC(=O)[O-])CCCC3)CCCC2)CC1	REAL300000985118	1	67	0.0	-61.79	449.72	9.08	-52.71
CC(C)[NH+]1CCN(C2(CNC(=O)CSCC(=O)[O-])CCCC2)CC1	REAL300000985119	0	55	0.0	-73.71	401.70	6.76	-66.95
CC(C)N1CC[NH+](C2(CNC(=O)CSCC(=O)[O-])CCCC2)CC1	REAL300000985119	1	55	0.0	-71.03	403.51	6.88	-64.15
CCC(CC)(CC(=O)NCC1(N2CC[NH+](C(C)C)CC2)CCCC1)C(=O)[O-]	REAL300000985120	0	66	0.0	-73.27	441.18	8.96	-64.31
CCC(CC)(CC(=O)NCC1([NH+]2CCN(C(C)C)CC2)CCCC1)C(=O)[O-]	REAL300000985120	1	66	0.0	-68.33	438.94	9.03	-59.30
CC(C)[NH+]1CCN(C2(CNC(=O)CC(C)(C)C(=O)[O-])CCCC2)CC1	REAL300000985121	0	60	0.0	-65.11	409.50	7.28	-57.83
CC(C)N1CC[NH+](C2(CNC(=O)CC(C)(C)C(=O)[O-])CCCC2)CC1	REAL300000985121	1	60	0.0	-61.28	411.90	7.41	-53.87
CC(C)[NH+]1CCN(C2(CNC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985122	0	62	0.0	-60.97	422.96	8.42	-52.55
CC(C)N1CC[NH+](C2(CNC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985122	1	62	0.0	-44.68	424.05	8.48	-36.20
CC(C)[NH+]1CCN(C2(CNC(=O)C3CC=CCC3C(=O)[O-])CCCC2)CC1	REAL300000985123	0	62	0.0	-86.61	430.43	8.69	-77.92
CC(C)N1CC[NH+](C2(CNC(=O)C3CC=CCC3C(=O)[O-])CCCC2)CC1	REAL300000985123	1	62	0.0	-68.13	421.30	8.93	-59.20
CC(C)[NH+]1CCN(C2(CNC(=O)C3CCC(C(=O)[O-])O3)CCCC2)CC1	REAL300000985124	0	59	0.0	-80.91	415.22	7.28	-73.63
CC(C)N1CC[NH+](C2(CNC(=O)C3CCC(C(=O)[O-])O3)CCCC2)CC1	REAL300000985124	1	59	0.0	-77.39	414.03	7.19	-70.20
CC(C)[NH+]1CCN(C2(CNC(=O)CC3(CC(=O)[O-])CCC3)CCCC2)CC1	REAL300000985125	0	64	0.0	-63.38	434.86	8.75	-54.63
CC(C)N1CC[NH+](C2(CNC(=O)CC3(CC(=O)[O-])CCC3)CCCC2)CC1	REAL300000985125	1	64	0.0	-62.55	434.11	8.37	-54.18
CC(C)[NH+]1CCN(C2(CNC(=O)C(C)OC(C)C(=O)[O-])CCCC2)CC1	REAL300000985126	0	61	0.0	-69.05	432.36	7.70	-61.35
CC(C)N1CC[NH+](C2(CNC(=O)C(C)OC(C)C(=O)[O-])CCCC2)CC1	REAL300000985126	1	61	0.0	-74.31	433.78	7.83	-66.48
CC(C)[NH+]1CCN(C2(CNC(=O)CC3(C(=O)[O-])CCOC3)CCCC2)CC1	REAL300000985127	0	62	0.0	-69.33	423.53	6.99	-62.34
CC(C)N1CC[NH+](C2(CNC(=O)CC3(C(=O)[O-])CCOC3)CCCC2)CC1	REAL300000985127	1	62	0.0	-71.21	424.54	6.84	-64.37
CC(C)[NH+]1CCN(C2(CNC(=O)CC3(C(=O)[O-])CCC3)CCCC2)CC1	REAL300000985128	0	61	0.0	-71.22	422.35	8.22	-63.00
CC(C)N1CC[NH+](C2(CNC(=O)CC3(C(=O)[O-])CCC3)CCCC2)CC1	REAL300000985128	1	61	0.0	-67.68	416.99	8.64	-59.04
CC(C)[NH+]1CCN(C2(CNC(=O)C(C)SC(C)C(=O)[O-])CCCC2)CC1	REAL300000985129	0	61	0.0	-58.79	439.70	8.01	-50.78
CC(C)N1CC[NH+](C2(CNC(=O)C(C)SC(C)C(=O)[O-])CCCC2)CC1	REAL300000985129	1	61	0.0	-75.58	439.97	8.05	-67.53
CC(C)[NH+]1CCN(C2(CNC(=O)C3=C(C(=O)[O-])CCCC3)CCCC2)CC1	REAL300000985130	0	62	0.0	-73.60	432.23	9.46	-64.14
CC(C)N1CC[NH+](C2(CNC(=O)C3=C(C(=O)[O-])CCCC3)CCCC2)CC1	REAL300000985130	1	62	0.0	-58.36	430.74	9.30	-49.06
CC(CC(=O)[O-])CC(=O)NCC1(N2CC[NH+](C(C)C)CC2)CCCC1	REAL300000985131	0	60	0.0	-74.56	412.94	7.42	-67.14
CC(CC(=O)[O-])CC(=O)NCC1([NH+]2CCN(C(C)C)CC2)CCCC1	REAL300000985131	1	60	0.0	-70.67	414.75	7.54	-63.13
CC(C)[NH+]1CCN(C2(CNC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985132	0	64	0.0	-71.44	429.97	8.65	-62.79
CC(C)N1CC[NH+](C2(CNC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985132	1	64	0.0	-72.94	424.38	8.04	-64.90
CC(C)[NH+]1CCN(C2(CNC(=O)C3CC(C(=O)[O-])C3)CCCC2)CC1	REAL300000985133	0	58	0.0	-70.66	406.42	7.64	-63.02
CC(C)N1CC[NH+](C2(CNC(=O)C3CC(C(=O)[O-])C3)CCCC2)CC1	REAL300000985133	1	58	0.0	-68.34	403.51	7.26	-61.08
CC(C)[NH+]1CCN(C2(CNC(=O)C3C(C(=O)[O-])C3(C)C)CCCC2)CC1	REAL300000985134	0	61	0.0	-64.06	422.60	8.37	-55.69
CC(C)N1CC[NH+](C2(CNC(=O)C3C(C(=O)[O-])C3(C)C)CCCC2)CC1	REAL300000985134	1	61	0.0	-64.35	419.00	7.82	-56.53
CC(C)[NH+]1CCN(C2(CNC(=O)C3CCCC3C(=O)[O-])CCCC2)CC1	REAL300000985135	0	61	0.0	-74.98	418.60	8.26	-66.72
CC(C)N1CC[NH+](C2(CNC(=O)C3CCCC3C(=O)[O-])CCCC2)CC1	REAL300000985135	1	61	0.0	-48.11	416.29	8.08	-40.03
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1(N2CC[NH+](C(C)C)CC2)CCCC1	REAL300000985136	0	69	0.0	-76.97	459.22	9.46	-67.51
CC(C)CC(C)(CC(=O)[O-])C(=O)NCC1([NH+]2CCN(C(C)C)CC2)CCCC1	REAL300000985136	1	69	0.0	-64.14	458.74	9.52	-54.62
CCC(C)(CC(=O)[O-])C(=O)NCC1(N2CC[NH+](C(C)C)CC2)CCCC1	REAL300000985137	0	63	0.0	-68.69	423.87	7.63	-61.06
CCC(C)(CC(=O)[O-])C(=O)NCC1([NH+]2CCN(C(C)C)CC2)CCCC1	REAL300000985137	1	63	0.0	-64.76	425.68	7.74	-57.02
CC(C)[NH+]1CCN(C2(CNC(=O)C(C)(C)SCC(=O)[O-])CCCC2)CC1	REAL300000985138	0	61	0.0	-76.91	434.00	7.89	-69.02
CC(C)[NH+]1CCN(C2(CNC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985139	0	63	0.0	-68.40	423.20	8.83	-59.57
CC(C)N1CC[NH+](C2(CNC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985139	1	63	0.0	-49.11	421.11	8.60	-40.51
CC(C)[NH+]1CCN(C2(CNC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)CCCC2)CC1	REAL300000985140	0	64	0.0	-82.68	435.59	8.51	-74.17
CC(C)N1CC[NH+](C2(CNC(=O)[C@@H]3CCC[C@H](C(=O)[O-])C3)CCCC2)CC1	REAL300000985140	1	64	0.0	-78.36	434.00	8.23	-70.13
CC(C)CC(CC(=O)[O-])C(=O)NCC1(N2CC[NH+](C(C)C)CC2)CCCC1	REAL300000985141	0	66	0.0	-74.50	447.48	9.15	-65.35
CC(C)CC(CC(=O)[O-])C(=O)NCC1([NH+]2CCN(C(C)C)CC2)CCCC1	REAL300000985141	1	66	0.0	-53.90	448.97	9.27	-44.63
CC(C)[NH+]1CCN(C2(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])CCCC2)CC1	REAL300000985142	0	55	0.0	-72.03	381.20	7.85	-64.18
CC(C)N1CC[NH+](C2(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])CCCC2)CC1	REAL300000985142	1	55	0.0	-71.85	385.91	6.74	-65.11
CC(C)[NH+]1CCN(C2(CNC(=O)C(C)(C)OCC(=O)[O-])CCCC2)CC1	REAL300000985143	0	61	0.0	-81.07	424.20	7.40	-73.67
CC(C)N1CC[NH+](C2(CNC(=O)C(C)(C)OCC(=O)[O-])CCCC2)CC1	REAL300000985143	1	61	0.0	-77.37	426.01	7.51	-69.86
CC(C)[NH+]1CCN(C2(CNC(=O)CCCCCCC(=O)[O-])CCCC2)CC1	REAL300000985144	0	66	0.0	-72.86	464.83	9.32	-63.54
CC(C)N1CC[NH+](C2(CNC(=O)CCCCCCC(=O)[O-])CCCC2)CC1	REAL300000985144	1	66	0.0	-70.98	466.65	9.44	-61.54
CCC1CC(C(=O)[O-])C(C(=O)NCC2(N3CC[NH+](C(C)C)CC3)CCCC2)C1	REAL300000985145	0	67	0.0	-71.27	456.90	9.14	-62.13
CCC1CC(C(=O)[O-])C(C(=O)NCC2([NH+]3CCN(C(C)C)CC3)CCCC2)C1	REAL300000985145	1	67	0.0	-59.71	455.10	8.95	-50.76
CC(C)[NH+]1CCN(C2(CNC(=O)CCCCCC(=O)[O-])CCCC2)CC1	REAL300000985146	0	63	0.0	-75.83	443.34	8.54	-67.29
CC(C)N1CC[NH+](C2(CNC(=O)CCCCCC(=O)[O-])CCCC2)CC1	REAL300000985146	1	63	0.0	-73.38	445.15	8.66	-64.72
CC(C)[NH+]1CCN(C2(CNC(=O)CC3(CC(=O)[O-])CC3)CCCC2)CC1	REAL300000985147	0	61	0.0	-63.88	426.82	8.36	-55.52
CC(C)N1CC[NH+](C2(CNC(=O)CC3(CC(=O)[O-])CC3)CCCC2)CC1	REAL300000985147	1	61	0.0	-56.75	427.81	8.20	-48.55
CC(C)[NH+]1CCN(C2(CNC(=O)CC3(C(=O)[O-])CC3)CCCC2)CC1	REAL300000985148	0	58	0.0	-72.79	402.75	8.67	-64.12
CC(C)N1CC[NH+](C2(CNC(=O)CC3(C(=O)[O-])CC3)CCCC2)CC1	REAL300000985148	1	58	0.0	-70.69	405.06	8.47	-62.22
CC(C)[NH+]1CCN(C2(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985149	0	63	0.0	-67.64	430.55	6.77	-60.87
CC(C)N1CC[NH+](C2(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985149	1	63	0.0	-57.90	428.57	6.31	-51.59
CC(C)[NH+]1CCN(C2(CNC(=O)C3=C(C(=O)[O-])CCCCC3)CCCC2)CC1	REAL300000985150	0	65	0.0	-78.18	443.73	10.48	-67.70
CC(C)N1CC[NH+](C2(CNC(=O)C3=C(C(=O)[O-])CCCCC3)CCCC2)CC1	REAL300000985150	1	65	0.0	-59.12	446.49	9.40	-49.72
CC(C)[NH+]1CCN(C2(CNC(=O)C3CCC(C(=O)[O-])S3)CCCC2)CC1	REAL300000985151	0	59	0.0	-68.14	423.69	8.05	-60.09
CC(C)N1CC[NH+](C2(CNC(=O)C3CCC(C(=O)[O-])S3)CCCC2)CC1	REAL300000985151	1	59	0.0	-63.26	424.97	7.86	-55.40
CC(C)[NH+]1CCN(C2(CNC(=O)C3=C(C(=O)[O-])CCC3)CCCC2)CC1	REAL300000985152	0	59	0.0	-73.32	415.60	7.88	-65.44
CC(C)N1CC[NH+](C2(CNC(=O)C3=C(C(=O)[O-])CCC3)CCCC2)CC1	REAL300000985152	1	59	0.0	-59.39	417.65	7.91	-51.48
CC(C)[NH+]1CCN(C2(CNC(=O)C34CC3(C(=O)[O-])CCC4)CCCC2)CC1	REAL300000985153	0	62	0.0	-89.00	430.56	9.48	-79.52
CC(C)N1CC[NH+](C2(CNC(=O)C34CC3(C(=O)[O-])CCC4)CCCC2)CC1	REAL300000985153	1	62	0.0	-54.94	428.34	8.26	-46.68
CC(C)[NH+]1CCN(C2(CNC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985154	0	67	0.0	-84.43	447.59	9.90	-74.53
CC(C)N1CC[NH+](C2(CNC(=O)[C@@H]3CCCCC[C@@H]3C(=O)[O-])CCCC2)CC1	REAL300000985154	1	67	0.0	-73.32	444.69	9.82	-63.50
CC(C)[NH+]1CCN(C2(CNC(=O)CCCCC(=O)[O-])CCCC2)CC1	REAL300000985155	0	60	0.0	-70.23	421.84	7.76	-62.47
CC(C)N1CC[NH+](C2(CNC(=O)CCCCC(=O)[O-])CCCC2)CC1	REAL300000985155	1	60	0.0	-67.53	423.65	7.88	-59.65
C[NH+]1CCC(CC(=O)[O-])(C(=O)NCC2(C)COCCO2)CC1	REAL300000985175	0	48	0.0	-61.19	344.93	5.13	-56.06
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