CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300008011162	0	46	0.0	-79.98	397.74	3.58	-76.40
C[NH+](C)CC1=CC=C(S(=O)(=O)NCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300008011167	0	40	0.0	-80.29	359.65	4.29	-76.00
CCCC(NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300008022044	0	49	0.0	-85.31	391.29	4.90	-80.41
CCCC(NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008022048	0	43	0.0	-84.32	355.18	5.69	-78.63
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCCC1=CC=CC=C1C(=O)[O-]	REAL300008032247	0	53	0.0	-80.28	424.61	6.81	-73.47
C[NH+](C)CC1=CC=C(S(=O)(=O)NCCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300008032252	0	47	0.0	-67.59	385.89	7.48	-60.11
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(CN1C=CC=N1)C(=O)[O-]	REAL300008035355	0	50	0.0	-74.58	410.31	4.56	-70.02
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(CN2C=CC=N2)C(=O)[O-])C=C1	REAL300008035360	0	44	0.0	-62.63	374.01	5.11	-57.52
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300008043189	0	54	0.0	-83.54	412.63	6.37	-77.17
C[NH+](C)CC1=CC=C(S(=O)(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=C1	REAL300008043194	0	48	0.0	-79.04	377.41	7.17	-71.87
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC(CC(F)F)(C(=O)[O-])CC2)C=C1	REAL300008091182	0	50	0.0	-66.95	391.73	7.92	-59.03
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300008091746	0	48	0.0	-76.52	367.11	7.64	-68.88
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)CC2C1	REAL300008091747	0	48	0.0	-78.17	367.16	7.62	-70.55
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091748	0	51	0.0	-82.93	381.85	7.96	-74.97
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091749	0	52	0.0	-81.01	390.81	7.51	-73.50
CC1=CC=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)C=C1C(=O)[O-]	REAL300008091750	0	51	0.0	-76.82	383.69	8.16	-68.66
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=C(C(=O)[O-])SC=C3)CC2C1	REAL300008091751	0	45	0.0	-92.47	360.51	7.18	-85.29
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)CC2C1	REAL300008091752	0	48	0.0	-78.17	367.16	7.62	-70.55
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300008091753	0	48	0.0	-76.52	367.11	7.64	-68.88
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=CC=C3C(=O)[O-])CC2C1	REAL300008091754	0	48	0.0	-100.72	360.13	8.86	-91.86
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CNC(C(=O)[O-])=C3)CC2C1	REAL300008091755	0	46	0.0	-78.70	362.48	5.19	-73.51
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CN(CC(=O)[O-])N=C3)CC2C1	REAL300008091756	0	48	0.0	-79.07	371.72	5.77	-73.30
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])S3)CC2C1	REAL300008091757	0	45	0.0	-74.01	366.19	6.57	-67.44
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])CC2C1	REAL300008091758	0	45	0.0	-78.17	348.90	4.41	-73.76
C[NH+](C)C1CCC2CN(S(=O)(=O)N3CCCC(C(=O)[O-])C3)CC2C1	REAL300008091759	0	53	0.0	-78.01	392.10	6.58	-71.43
C[NH+](C)C1CCC2CN(S(=O)(=O)N3CCC(C(=O)[O-])CC3)CC2C1	REAL300008091760	0	53	0.0	-64.25	386.01	6.84	-57.41
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=CC=C3C(=O)[O-])CC2C1	REAL300008091761	0	48	0.0	-100.72	360.13	8.86	-91.86
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC(Cl)=CC=C3C(=O)[O-])CC2C1	REAL300008091762	0	48	0.0	-87.49	382.30	9.04	-78.45
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CC2C1	REAL300008091763	0	45	0.0	-78.08	351.92	6.02	-72.06
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)O1	REAL300008091764	0	48	0.0	-77.72	370.55	6.49	-71.23
C[NH+](C)C1CCC2CN(S(=O)(=O)CCCC(=O)[O-])CC2C1	REAL300008091765	0	47	0.0	-81.07	353.04	6.29	-74.78
C[NH+](C)C1CCC2CN(S(=O)(=O)N3CCCC3C(=O)[O-])CC2C1	REAL300008091766	0	50	0.0	-89.75	374.89	6.45	-83.30
C[NH+](C)C1CCC2CN(S(=O)(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300008091767	0	51	0.0	-89.86	391.42	8.38	-81.48
C[NH+](C)C1CCC2CN(S(=O)(=O)N3CCC(C(=O)[O-])CC3)CC2C1	REAL300008091768	0	53	0.0	-64.25	386.01	6.84	-57.41
C[NH+](C)C1CCC2CN(S(=O)(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2C1	REAL300008091769	0	51	0.0	-87.59	391.42	8.36	-79.23
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CC2C1	REAL300008091770	0	45	0.0	-78.08	351.92	6.02	-72.06
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2C1	REAL300008091771	0	52	0.0	-75.85	398.20	7.92	-67.93
C[NH+](C)C1CCC2CN(S(=O)(=O)CCCC(=O)[O-])CC2C1	REAL300008091772	0	47	0.0	-81.07	353.04	6.29	-74.78
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2C1	REAL300008091773	0	45	0.0	-74.76	367.09	6.47	-68.29
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)=C1C	REAL300008091774	0	54	0.0	-83.60	395.22	8.70	-74.90
CC1=CC=CC(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)=C1C(=O)[O-]	REAL300008091775	0	51	0.0	-101.85	392.82	8.56	-93.29
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)=C1	REAL300008091776	0	55	0.0	-82.67	428.97	7.15	-75.52
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CSC(C(=O)[O-])=C3)CC2C1	REAL300008091777	0	45	0.0	-79.39	365.59	6.48	-72.91
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091778	0	51	0.0	-72.11	376.87	7.83	-64.28
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2C1	REAL300008091779	0	51	0.0	-76.56	389.30	8.42	-68.14
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CO3)CC2C1	REAL300008091780	0	45	0.0	-69.25	352.60	5.77	-63.48
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2C1	REAL300008091781	0	51	0.0	-79.62	389.33	8.40	-71.22
CC1=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)C=C(C(=O)[O-])O1	REAL300008091782	0	48	0.0	-80.60	364.68	6.62	-73.98
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CN=CC(C(=O)[O-])=C3)CC2C1	REAL300008091783	0	47	0.0	-74.78	369.13	5.65	-69.13
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CSN=C3C(=O)[O-])CC2C1	REAL300008091784	0	44	0.0	-70.36	337.51	5.29	-65.07
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=C(C(=O)[O-])N=CS3)CC2C1	REAL300008091785	0	44	0.0	-75.65	349.92	4.88	-70.77
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=CN=C3C(=O)[O-])CC2C1	REAL300008091786	0	47	0.0	-95.34	356.11	7.01	-88.33
C[NH+](C)C1CCC2CN(S(=O)(=O)CCCCCC(=O)[O-])CC2C1	REAL300008091787	0	53	0.0	-82.83	396.03	7.86	-74.97
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])N=C3)CC2C1	REAL300008091788	0	47	0.0	-78.61	369.77	5.66	-72.95
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC(Cl)=CC(C(=O)[O-])=C3)CC2C1	REAL300008091789	0	48	0.0	-75.51	390.63	7.95	-67.56
COC1=CC=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)C=C1C(=O)[O-]	REAL300008091790	0	52	0.0	-86.12	394.87	7.70	-78.42
CC1=CC(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)=CC=C1C(=O)[O-]	REAL300008091791	0	51	0.0	-76.12	389.97	7.99	-68.13
CN(CCC(=O)[O-])S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091792	0	49	0.0	-75.50	366.49	5.86	-69.64
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)=C1	REAL300008091793	0	55	0.0	-82.67	428.97	7.15	-75.52
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC(Cl)=CC(C(=O)[O-])=C3)CC2C1	REAL300008091794	0	48	0.0	-75.51	390.63	7.95	-67.56
CC1=CSC(C(=O)[O-])=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091795	0	48	0.0	-70.50	363.19	7.97	-62.53
C[NH+](C)C1CCC2CN(S(=O)(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300008091796	0	51	0.0	-89.86	391.42	8.38	-81.48
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091797	0	52	0.0	-81.01	390.81	7.51	-73.50
CC1=CC=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)C=C1C(=O)[O-]	REAL300008091798	0	51	0.0	-76.82	383.69	8.16	-68.66
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091799	0	51	0.0	-82.93	381.85	7.96	-74.97
C[NH+](C)C1CCC2CN(S(=O)(=O)CC3(CC(=O)[O-])CC3)CC2C1	REAL300008091800	0	51	0.0	-79.23	384.88	7.30	-71.93
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2C1	REAL300008091801	0	51	0.0	-79.62	389.33	8.40	-71.22
COC1=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)SC(C(=O)[O-])=C1	REAL300008091802	0	49	0.0	-73.81	389.66	6.17	-67.64
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C4OC(C(=O)[O-])CC4=C3)CC2C1	REAL300008091803	0	53	0.0	-78.78	411.17	8.10	-70.68
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(C4(C(=O)[O-])CC4)C=C3)CC2C1	REAL300008091804	0	55	0.0	-79.86	413.26	9.52	-70.34
CCC1=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)C=C(C(=O)[O-])O1	REAL300008091805	0	51	0.0	-82.74	386.24	7.26	-75.48
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C([N+](=O)[O-])C=C3C(=O)[O-])CC2C1	REAL300008091806	0	50	0.0	-97.35	387.00	9.39	-87.96
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC([N+](=O)[O-])=CC=C3C(=O)[O-])CC2C1	REAL300008091807	0	50	0.0	-80.38	395.06	9.32	-71.06
CC1=NC=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)C=C1C(=O)[O-]	REAL300008091808	0	50	0.0	-73.76	378.40	6.38	-67.38
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091809	0	52	0.0	-74.79	390.85	7.52	-67.27
COC1=CC(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)=CC=C1C(=O)[O-]	REAL300008091810	0	52	0.0	-82.21	401.23	7.52	-74.69
COC1=CC=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)C(CC(=O)[O-])=C1	REAL300008091811	0	55	0.0	-85.99	410.79	7.70	-78.29
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(CC(=O)[O-])C(F)=C3)CC2C1	REAL300008091812	0	51	0.0	-79.11	401.54	8.26	-70.85
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(C(C)(C)C(=O)[O-])C=C3)CC2C1	REAL300008091813	0	57	0.0	-77.77	422.04	9.31	-68.46
CN1N=CC(C(=O)[O-])=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091814	0	48	0.0	-75.51	359.72	6.04	-69.47
CC1=C(C(=O)[O-])OC(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)=C1	REAL300008091815	0	48	0.0	-79.56	376.63	6.41	-73.15
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C(Cl)C(C(=O)[O-])=C3)CC2C1	REAL300008091816	0	48	0.0	-75.68	380.10	8.03	-67.65
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=C(C(=O)[O-])C=CO3)CC2C1	REAL300008091817	0	45	0.0	-89.78	352.86	6.22	-83.56
C[NH+](C)C1CCC2CN(S(=O)(=O)C3(C(=O)[O-])CCC3)CC2C1	REAL300008091818	0	48	0.0	-64.87	347.66	6.74	-58.13
COC1=CC=C(C(=O)[O-])C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)=C1	REAL300008091819	0	52	0.0	-91.86	394.96	7.84	-84.02
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])CC2C1	REAL300008091820	0	45	0.0	-78.17	348.90	4.41	-73.76
CN1N=CC(C(=O)[O-])=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091821	0	48	0.0	-75.51	359.72	6.04	-69.47
COCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091823	0	55	0.0	-70.49	415.70	7.87	-62.62
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=N3)CC2C1	REAL300008091824	0	47	0.0	-75.32	370.12	5.57	-69.75
C[NH+](C)C1CCC2CN(S(=O)(=O)CC3=CC=CC=C3C(=O)[O-])CC2C1	REAL300008091825	0	51	0.0	-84.66	387.31	8.59	-76.07
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC(C(=O)[O-])=C(Cl)O3)CC2C1	REAL300008091826	0	45	0.0	-72.46	373.57	6.11	-66.35
CCOC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091827	0	55	0.0	-86.14	419.72	8.20	-77.94
COC1=CC=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)C(C(=O)[O-])=C1	REAL300008091828	0	52	0.0	-102.90	388.24	8.02	-94.88
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=NC(C(=O)[O-])=C3)CC2C1	REAL300008091829	0	47	0.0	-80.30	363.67	5.87	-74.43
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=NNC(C(=O)[O-])=C3)CC2C1	REAL300008091830	0	45	0.0	-68.63	351.25	3.90	-64.73
CN1N=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CCC([NH+](C)C)CC2C1	REAL300008091831	0	48	0.0	-84.19	368.66	5.40	-78.79
C[NH+](C)C1CCC2CN(S(=O)(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2C1	REAL300008091832	0	48	0.0	-78.86	358.47	6.75	-72.11
C[NH+](C)C1CCC2CN(S(=O)(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2C1	REAL300008091833	0	51	0.0	-86.30	371.31	7.25	-79.05
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)S1	REAL300008091834	0	48	0.0	-77.38	378.53	7.38	-70.00
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=CC=C3CC(=O)[O-])CC2C1	REAL300008091835	0	51	0.0	-94.76	382.24	8.90	-85.86
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=C4C=CC=CN4C(C(=O)[O-])=N3)CC2C1	REAL300008091836	0	51	0.0	-90.25	400.27	6.07	-84.18
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=C4C=CC(C(=O)[O-])=CN4C=N3)CC2C1	REAL300008091837	0	51	0.0	-74.57	395.63	8.84	-65.73
C[NH+](C)C1CCC2CN(S(=O)(=O)C[C@@H]3C[C@H]3C(=O)[O-])CC2C1	REAL300008091838	0	48	0.0	-81.90	364.99	6.96	-74.94
C[NH+](C)C1CCC2CN(S(=O)(=O)N3CCCCC3C(=O)[O-])CC2C1	REAL300008091839	0	53	0.0	-82.49	379.45	7.24	-75.25
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=NNC(C(=O)[O-])=C3)CC2C1	REAL300008091840	0	45	0.0	-68.63	351.25	3.90	-64.73
C[NH+](C)C1CCC2CN(S(=O)(=O)N3CCC[C@H]3C(=O)[O-])CC2C1	REAL300008091841	0	50	0.0	-90.13	376.19	6.26	-83.87
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])CC2C1	REAL300008091842	0	45	0.0	-78.17	348.90	4.41	-73.76
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=C(C(=O)[O-])SC(Cl)=C3)CC2C1	REAL300008091843	0	45	0.0	-83.08	369.04	7.94	-75.14
C[NH+](C)C1CCC2CN(S(=O)(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2C1	REAL300008091844	0	48	0.0	-87.04	354.35	7.20	-79.84
CC1=CC(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)=CN=C1C(=O)[O-]	REAL300008091845	0	50	0.0	-78.89	379.97	6.41	-72.48
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=CC=C3CC(=O)[O-])CC2C1	REAL300008091846	0	51	0.0	-94.76	382.24	8.90	-85.86
CCOC1=CC=C(S(=O)(=O)N2CC3CCC([NH+](C)C)CC3C2)C=C1C(=O)[O-]	REAL300008091847	0	55	0.0	-83.07	423.10	8.42	-74.65
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CC=C4CC(C(=O)[O-])CC4=C3)CC2C1	REAL300008091848	0	55	0.0	-70.86	419.35	9.33	-61.53
C[NH+](C)C1CCC2CN(S(=O)(=O)C3=CN=CC=C3C(=O)[O-])CC2C1	REAL300008091849	0	47	0.0	-83.43	352.97	6.88	-76.55
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300008098034	0	55	0.0	-71.79	408.72	4.91	-66.88
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300008098035	0	55	0.0	-74.83	408.75	4.90	-69.93
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC(C)(C)N1CC[NH+](C(C)C)CC1	REAL300008098036	0	58	0.0	-74.38	423.14	5.78	-68.60
CC1=CC=C(S(=O)(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300008098037	0	58	0.0	-73.85	424.65	5.45	-68.40
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300008098038	0	52	0.0	-60.34	395.90	4.93	-55.41
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300008098039	0	55	0.0	-74.83	408.75	4.90	-69.93
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300008098040	0	55	0.0	-71.79	408.72	4.91	-66.88
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=CC=C2C(=O)[O-])CC1	REAL300008098041	0	55	0.0	-62.78	401.95	5.99	-56.79
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CNC(C(=O)[O-])=C2)CC1	REAL300008098042	0	53	0.0	-72.82	397.25	2.62	-70.20
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CN(CC(=O)[O-])N=C2)CC1	REAL300008098043	0	55	0.0	-72.60	413.32	3.04	-69.56
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300008098044	0	52	0.0	-68.62	401.00	4.04	-64.58
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=NNC=C2C(=O)[O-])CC1	REAL300008098045	0	52	0.0	-68.04	384.81	1.92	-66.12
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)N2CCCC(C(=O)[O-])C2)CC1	REAL300008098046	0	60	0.0	-64.91	424.95	3.96	-60.95
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)N2CCC(C(=O)[O-])CC2)CC1	REAL300008098047	0	60	0.0	-76.43	426.37	4.31	-72.12
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=CC=C2C(=O)[O-])CC1	REAL300008098048	0	55	0.0	-62.78	401.95	5.99	-56.79
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300008098049	0	52	0.0	-68.86	393.49	3.27	-65.59
CC1=C(C(=O)[O-])C=C(S(=O)(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)O1	REAL300008098050	0	55	0.0	-71.39	411.72	3.74	-67.65
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)CCCC(=O)[O-])CC1	REAL300008098051	0	54	0.0	-70.66	394.75	3.52	-67.14
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)N2CCCC2C(=O)[O-])CC1	REAL300008098052	0	57	0.0	-48.83	405.71	3.88	-44.95
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300008098053	0	58	0.0	-78.44	432.52	5.62	-72.82
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)N2CCC(C(=O)[O-])CC2)CC1	REAL300008098054	0	60	0.0	-76.43	426.37	4.31	-72.12
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300008098055	0	58	0.0	-85.86	433.12	5.87	-79.99
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300008098056	0	52	0.0	-68.86	393.49	3.27	-65.59
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)CCCC(=O)[O-])CC1	REAL300008098057	0	54	0.0	-70.66	394.75	3.52	-67.14
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300008098058	0	52	0.0	-71.62	401.89	3.91	-67.71
CC1=CC=CC(S(=O)(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)=C1C(=O)[O-]	REAL300008098059	0	58	0.0	-67.95	425.53	5.89	-62.06
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CSC(C(=O)[O-])=C2)CC1	REAL300008098060	0	52	0.0	-70.15	400.96	4.19	-65.96
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCC(C)(C)N1CC[NH+](C(C)C)CC1	REAL300008098061	0	58	0.0	-70.10	417.76	5.64	-64.46
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300008098062	0	58	0.0	-70.05	431.49	5.95	-64.10
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC(C(=O)[O-])=CO2)CC1	REAL300008098063	0	52	0.0	-69.98	397.70	3.24	-66.74
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300008098064	0	58	0.0	-72.89	430.91	5.68	-67.21
CC1=C(S(=O)(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)C=C(C(=O)[O-])O1	REAL300008098065	0	55	0.0	-76.66	401.87	3.68	-72.98
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300008098066	0	54	0.0	-69.17	403.92	3.10	-66.07
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CSN=C2C(=O)[O-])CC1	REAL300008098067	0	51	0.0	-67.44	385.87	3.03	-64.41
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=C(C(=O)[O-])N=CS2)CC1	REAL300008098068	0	51	0.0	-80.97	383.90	2.44	-78.53
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=CN=C2C(=O)[O-])CC1	REAL300008098069	0	54	0.0	-57.81	395.37	4.23	-53.58
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)CCCCCC(=O)[O-])CC1	REAL300008098070	0	60	0.0	-72.58	437.75	5.09	-67.49
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300008098071	0	54	0.0	-69.51	405.19	3.39	-66.12
CC1=CC(S(=O)(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)=CC=C1C(=O)[O-]	REAL300008098072	0	58	0.0	-71.00	424.63	5.41	-65.59
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)N(C)CCC(=O)[O-])CC1	REAL300008098073	0	56	0.0	-67.70	408.17	3.12	-64.58
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300008098074	0	58	0.0	-78.44	432.52	5.62	-72.82
CC1=CC=C(S(=O)(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300008098075	0	58	0.0	-73.85	424.65	5.45	-68.40
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC(C)(C)N1CC[NH+](C(C)C)CC1	REAL300008098076	0	58	0.0	-74.38	423.14	5.78	-68.60
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300008098077	0	58	0.0	-62.03	423.57	5.30	-56.73
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300008098078	0	58	0.0	-72.89	430.91	5.68	-67.21
CC1=NC=C(S(=O)(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300008098079	0	57	0.0	-66.49	423.64	3.69	-62.80
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300008098080	0	55	0.0	-64.46	400.62	3.24	-61.22
CC1=C(C(=O)[O-])OC(S(=O)(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)=C1	REAL300008098081	0	55	0.0	-69.52	411.42	3.84	-65.68
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=C(C(=O)[O-])C=CO2)CC1	REAL300008098082	0	52	0.0	-64.54	386.52	4.03	-60.51
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2(C(=O)[O-])CCC2)CC1	REAL300008098083	0	55	0.0	-59.14	397.60	4.35	-54.79
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=NNC=C2C(=O)[O-])CC1	REAL300008098084	0	52	0.0	-68.04	384.81	1.92	-66.12
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300008098085	0	55	0.0	-64.46	400.62	3.24	-61.22
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300008098086	0	54	0.0	-64.66	408.87	3.24	-61.42
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)CC2=CC=CC=C2C(=O)[O-])CC1	REAL300008098087	0	58	0.0	-72.85	421.93	5.95	-66.90
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300008098088	0	54	0.0	-73.49	404.81	3.12	-70.37
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=NNC(C(=O)[O-])=C2)CC1	REAL300008098089	0	52	0.0	-61.08	392.80	1.42	-59.66
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300008098090	0	55	0.0	-75.85	410.21	2.63	-73.22
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300008098091	0	55	0.0	-69.30	397.18	3.94	-65.36
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300008098092	0	58	0.0	-73.75	419.76	4.81	-68.94
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=CC=C2CC(=O)[O-])CC1	REAL300008098093	0	58	0.0	-72.38	425.16	6.35	-66.03
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300008098094	0	55	0.0	-72.60	405.40	4.23	-68.37
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)N2CCCCC2C(=O)[O-])CC1	REAL300008098095	0	60	0.0	-60.16	416.27	5.20	-54.96
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=NNC(C(=O)[O-])=C2)CC1	REAL300008098096	0	52	0.0	-61.08	392.80	1.42	-59.66
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)N2CCC[C@H]2C(=O)[O-])CC1	REAL300008098097	0	57	0.0	-81.81	413.08	4.56	-77.25
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=NNC=C2C(=O)[O-])CC1	REAL300008098098	0	52	0.0	-68.04	384.81	1.92	-66.12
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300008098099	0	55	0.0	-80.48	393.54	5.14	-75.34
CC1=CC(S(=O)(=O)NCC(C)(C)N2CC[NH+](C(C)C)CC2)=CN=C1C(=O)[O-]	REAL300008098100	0	57	0.0	-74.46	420.58	3.67	-70.79
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CC=CC=C2CC(=O)[O-])CC1	REAL300008098101	0	58	0.0	-72.38	425.16	6.35	-66.03
CC(C)[NH+]1CCN(C(C)(C)CNS(=O)(=O)C2=CN=CC=C2C(=O)[O-])CC1	REAL300008098102	0	54	0.0	-59.85	393.68	3.91	-55.94
C[NH+](C)CC1=CC=C(S(=O)(=O)N(CC2=CC=C(C(=O)[O-])C=C2)C2CC2)C=C1	REAL300008114184	0	51	0.0	-66.68	401.96	9.59	-57.09
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)CCN12	REAL300008115258	1	37	0.0	-64.85	317.03	5.99	-58.86
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)CCN12	REAL300008115259	1	37	0.0	-69.66	316.61	5.96	-63.70
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=C3C)CCN12	REAL300008115260	1	40	0.0	-76.00	323.93	6.38	-69.62
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCN2C(C)=[NH+]C=C2C1	REAL300008115261	1	41	0.0	-71.77	340.34	5.82	-65.95
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CCN12	REAL300008115262	1	40	0.0	-68.62	332.59	6.50	-62.12
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C(=O)[O-])SC=C3)CCN12	REAL300008115263	1	34	0.0	-77.85	301.00	5.54	-72.31
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)CCN12	REAL300008115264	1	37	0.0	-69.66	316.61	5.96	-63.70
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)CCN12	REAL300008115265	1	37	0.0	-64.85	317.03	5.99	-58.86
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC=C3C(=O)[O-])CCN12	REAL300008115266	1	37	0.0	-79.89	308.88	7.13	-72.76
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CN(CC(=O)[O-])N=C3)CCN21	REAL300008115268	1	37	0.0	-70.95	321.17	4.10	-66.85
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])S3)CCN12	REAL300008115269	1	34	0.0	-66.89	308.83	5.09	-61.80
CC1=[NH+]C=C2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])CCN21	REAL300008115270	1	34	0.0	-69.55	293.95	2.91	-66.64
CC1=[NH+]C=C2CN(S(=O)(=O)N3CCCC(C(=O)[O-])C3)CCN12	REAL300008115271	1	42	0.0	-65.83	334.37	5.10	-60.73
CC1=[NH+]C=C2CN(S(=O)(=O)N3CCC(C(=O)[O-])CC3)CCN12	REAL300008115272	1	42	0.0	-52.35	332.02	5.01	-47.34
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC=C3C(=O)[O-])CCN12	REAL300008115273	1	37	0.0	-79.89	308.88	7.13	-72.76
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(Cl)=CC=C3C(=O)[O-])CCN12	REAL300008115274	1	37	0.0	-71.40	324.51	7.52	-63.88
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CCN12	REAL300008115275	1	34	0.0	-67.68	301.33	4.33	-63.35
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=C(C)O3)CCN12	REAL300008115276	1	37	0.0	-66.90	321.17	4.87	-62.03
CC1=[NH+]C=C2CN(S(=O)(=O)N3CCCC3C(=O)[O-])CCN12	REAL300008115277	1	39	0.0	-72.93	317.62	4.96	-67.97
CC1=[NH+]C=C2CN(S(=O)(=O)CC3=CC=C(C(=O)[O-])C=C3)CCN12	REAL300008115278	1	40	0.0	-81.49	340.87	6.72	-74.77
CC1=[NH+]C=C2CN(S(=O)(=O)N3CCC(C(=O)[O-])CC3)CCN12	REAL300008115279	1	42	0.0	-52.35	332.02	5.01	-47.34
CC1=[NH+]C=C2CN(S(=O)(=O)CC3=CC=CC(C(=O)[O-])=C3)CCN12	REAL300008115280	1	40	0.0	-79.28	340.87	6.71	-72.57
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CCN12	REAL300008115281	1	34	0.0	-67.68	301.33	4.33	-63.35
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(OCC(=O)[O-])C=C3)CCN12	REAL300008115282	1	41	0.0	-65.88	348.11	6.24	-59.64
COC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CCN2C(C)=[NH+]C=C2C1	REAL300008115283	1	41	0.0	-60.43	353.66	6.91	-53.52
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CCN12	REAL300008115284	1	34	0.0	-66.68	309.76	5.00	-61.68
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C)C(C)=CC(C(=O)[O-])=C3)CCN12	REAL300008115285	1	43	0.0	-76.67	341.09	6.90	-69.77
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C(=O)[O-])C(C)=CC=C3)CCN12	REAL300008115286	1	40	0.0	-56.93	324.05	6.83	-50.10
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)=C1	REAL300008115287	1	44	0.0	-70.35	371.65	5.67	-64.68
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CSC(C(=O)[O-])=C3)CCN12	REAL300008115288	1	34	0.0	-68.04	308.27	5.00	-63.04
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(F)(F)F)=CC=C3C(=O)[O-])CCN12	REAL300008115289	1	40	0.0	-69.18	347.65	8.16	-61.02
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC(C(=O)[O-])=C3C)CCN12	REAL300008115290	1	40	0.0	-65.33	319.59	6.27	-59.06
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C(=O)[O-])SC4=CC=CC=C43)CCN12	REAL300008115291	1	40	0.0	-60.37	338.42	7.93	-52.44
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(CC(=O)[O-])C=C3)CCN12	REAL300008115292	1	40	0.0	-66.83	339.21	6.74	-60.09
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=C(C)C([N+](=O)[O-])=C3)CCN12	REAL300008115293	1	42	0.0	-60.72	354.85	7.00	-53.72
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CO3)CCN12	REAL300008115294	1	34	0.0	-62.48	302.03	4.05	-58.43
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)CCN12	REAL300008115295	1	40	0.0	-69.56	338.78	6.73	-62.83
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C)OC(C(=O)[O-])=C3)CCN12	REAL300008115296	1	37	0.0	-73.82	314.55	4.93	-68.89
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CN=CC(C(=O)[O-])=C3)CCN21	REAL300008115297	1	36	0.0	-64.76	311.78	4.18	-60.58
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CSN=C3C(=O)[O-])CCN21	REAL300008115298	1	33	0.0	-81.94	297.29	4.16	-77.78
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C(=O)[O-])N=CS3)CCN21	REAL300008115299	1	33	0.0	-81.49	298.95	3.78	-77.71
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CN=C3C(=O)[O-])CCN21	REAL300008115300	1	36	0.0	-84.28	305.75	5.32	-78.96
CC1=[NH+]C=C2CN(S(=O)(=O)CCCCCC(=O)[O-])CCN12	REAL300008115301	1	42	0.0	-73.38	346.10	6.17	-67.21
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])N=C3)CCN21	REAL300008115302	1	36	0.0	-71.72	312.47	4.19	-67.53
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(Cl)=CC(C(=O)[O-])=C3)CCN12	REAL300008115303	1	37	0.0	-64.23	333.31	6.47	-57.76
COC1=CC=C(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)C=C1C(=O)[O-]	REAL300008115304	1	41	0.0	-74.08	343.86	6.05	-68.03
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C(C)=C3)CCN12	REAL300008115305	1	40	0.0	-69.23	332.61	6.51	-62.72
CC1=[NH+]C=C2CN(S(=O)(=O)N(C)CCC(=O)[O-])CCN12	REAL300008115306	1	38	0.0	-62.63	316.44	4.15	-58.48
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC4=C(C(=O)[O-])N=CC=C34)CCN21	REAL300008115307	1	42	0.0	-74.21	343.90	6.02	-68.19
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)=C1	REAL300008115308	1	44	0.0	-70.35	371.65	5.67	-64.68
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(Cl)=CC(C(=O)[O-])=C3)CCN12	REAL300008115309	1	37	0.0	-64.23	333.31	6.47	-57.76
CC1=CSC(C(=O)[O-])=C1S(=O)(=O)N1CCN2C(C)=[NH+]C=C2C1	REAL300008115310	1	37	0.0	-57.44	309.36	6.08	-51.36
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC(Cl)=C3C)CCN12	REAL300008115311	1	40	0.0	-70.34	337.83	6.81	-63.53
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C4OC(C(=O)[O-])=C(C)C4=C3)CCN12	REAL300008115312	1	43	0.0	-73.89	363.52	7.32	-66.57
CC1=[NH+]C=C2CN(S(=O)(=O)CC3=CC=C(C(=O)[O-])C=C3)CCN12	REAL300008115313	1	40	0.0	-81.49	340.87	6.72	-74.77
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCN2C(C)=[NH+]C=C2C1	REAL300008115314	1	41	0.0	-71.77	340.34	5.82	-65.95
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CCN12	REAL300008115315	1	40	0.0	-68.62	332.59	6.50	-62.12
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=C3C)CCN12	REAL300008115316	1	40	0.0	-76.00	323.93	6.38	-69.62
COC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCN2C(C)=[NH+]C=C2C1	REAL300008115317	1	41	0.0	-63.86	343.86	6.06	-57.80
CC1=[NH+]C=C2CN(S(=O)(=O)CC3(CC(=O)[O-])CC3)CCN12	REAL300008115318	1	40	0.0	-64.55	327.65	5.82	-58.73
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)CCN12	REAL300008115319	1	40	0.0	-69.56	338.78	6.73	-62.83
COC1=C(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)SC(C(=O)[O-])=C1	REAL300008115320	1	38	0.0	-64.24	337.16	5.16	-59.08
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C4OC(C(=O)[O-])CC4=C3)CCN12	REAL300008115321	1	42	0.0	-72.24	353.40	6.64	-65.60
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C(C(F)(F)F)=C3)CCN12	REAL300008115322	1	40	0.0	-68.86	346.69	6.78	-62.08
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C4(C(=O)[O-])CC4)C=C3)CCN12	REAL300008115323	1	44	0.0	-70.56	363.18	7.84	-62.72
CCC1=C(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)C=C(C(=O)[O-])O1	REAL300008115324	1	40	0.0	-73.32	335.17	5.58	-67.74
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C([N+](=O)[O-])C=C3C(=O)[O-])CCN12	REAL300008115325	1	39	0.0	-78.24	335.98	7.67	-70.57
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C4SC(C(=O)[O-])=CC4=C3)CCN12	REAL300008115326	1	40	0.0	-72.36	354.44	7.47	-64.89
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC([N+](=O)[O-])=CC=C3C(=O)[O-])CCN12	REAL300008115327	1	39	0.0	-65.12	335.96	7.66	-57.46
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CN=C(C)C(C(=O)[O-])=C3)CCN21	REAL300008115328	1	39	0.0	-63.06	328.06	4.68	-58.38
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCN2C(C)=[NH+]C=C2C1	REAL300008115329	1	41	0.0	-68.09	340.31	5.83	-62.26
COC1=CC(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)=CC=C1C(=O)[O-]	REAL300008115330	1	41	0.0	-75.53	343.85	6.06	-69.47
COC1=CC=C(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)C(CC(=O)[O-])=C1	REAL300008115331	1	44	0.0	-76.76	359.62	6.78	-69.98
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(CC(=O)[O-])C(F)=C3)CCN12	REAL300008115332	1	40	0.0	-71.39	344.23	6.79	-64.60
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC(C(F)(F)F)=C3)CCN12	REAL300008115333	1	40	0.0	-63.47	355.66	6.97	-56.50
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(C)(C)C(=O)[O-])C=C3)CCN12	REAL300008115334	1	46	0.0	-68.66	371.95	7.63	-61.03
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C(=O)[O-])C=NN3C)CCN21	REAL300008115335	1	37	0.0	-62.95	306.84	4.25	-58.70
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)CCN12	REAL300008115336	1	43	0.0	-73.14	347.64	7.81	-65.33
CC1=C(C(=O)[O-])OC(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)=C1	REAL300008115337	1	37	0.0	-68.65	319.31	4.93	-63.72
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(Cl)C(C(=O)[O-])=C3)CCN12	REAL300008115338	1	37	0.0	-67.41	329.10	6.36	-61.05
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C(=O)[O-])C=CO3)CCN12	REAL300008115339	1	34	0.0	-75.62	297.92	4.39	-71.23
COC1=CC=C(C(=O)[O-])C(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)=C1	REAL300008115340	1	41	0.0	-75.14	338.25	6.46	-68.68
CC1=[NH+]C=C2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])CCN21	REAL300008115341	1	34	0.0	-69.55	293.95	2.91	-66.64
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C(=O)[O-])C=NN3C)CCN21	REAL300008115342	1	37	0.0	-62.95	306.84	4.25	-58.70
COCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCN2C(C)=[NH+]C=C2C1	REAL300008115344	1	44	0.0	-74.27	357.07	5.64	-68.63
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=N3)CCN21	REAL300008115345	1	36	0.0	-63.41	312.79	4.10	-59.31
CC1=[NH+]C=C2CN(S(=O)(=O)CC3=CC=CC=C3C(=O)[O-])CCN12	REAL300008115346	1	40	0.0	-64.35	330.83	7.09	-57.26
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=C(Cl)O3)CCN12	REAL300008115347	1	34	0.0	-59.79	316.68	4.59	-55.20
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C4=CC=CC=C43)CCN12	REAL300008115348	1	43	0.0	-73.92	347.37	7.82	-66.10
CCOC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCN2C(C)=[NH+]C=C2C1	REAL300008115349	1	44	0.0	-71.22	362.18	6.75	-64.47
COC1=CC=C(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)C(C(=O)[O-])=C1	REAL300008115350	1	41	0.0	-81.66	338.38	6.45	-75.21
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=NC(C(=O)[O-])=C3)CCN21	REAL300008115351	1	36	0.0	-73.22	312.67	4.19	-69.03
CC1=[NH+]C=C2CN(S(=O)(=O)C3=NNC(C(=O)[O-])=C3)CCN21	REAL300008115352	1	34	0.0	-60.71	300.05	2.24	-58.47
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=NN3C)CCN21	REAL300008115353	1	37	0.0	-74.78	317.11	3.77	-71.01
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC4=CC=C(C(=O)[O-])C=C4C=C3)CCN12	REAL300008115354	1	43	0.0	-75.29	362.48	8.24	-67.05
CC1=[NH+]C=C2CN(S(=O)(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CCN12	REAL300008115355	1	40	0.0	-74.04	323.64	5.71	-68.33
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=C(C)S3)CCN12	REAL300008115356	1	37	0.0	-62.76	328.31	5.67	-57.09
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC4=CC=CC=C4C=C3C(=O)[O-])CCN12	REAL300008115357	1	43	0.0	-83.43	354.61	9.43	-74.00
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=C3C(F)(F)F)CCN12	REAL300008115358	1	40	0.0	-55.49	344.80	7.46	-48.03
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC=C3CC(=O)[O-])CCN12	REAL300008115359	1	40	0.0	-74.89	328.33	7.29	-67.60
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)CCN12	REAL300008115360	1	37	0.0	-69.99	346.29	6.56	-63.43
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C4C=CC=CN4C(C(=O)[O-])=N3)CCN21	REAL300008115361	1	40	0.0	-72.61	344.48	4.57	-68.04
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C4C=CC(C(=O)[O-])=CN4C=N3)CCN21	REAL300008115362	1	40	0.0	-64.04	344.67	7.18	-56.86
CC1=[NH+]C=C2CN(S(=O)(=O)N3CCCCC3C(=O)[O-])CCN12	REAL300008115363	1	42	0.0	-54.31	316.98	5.61	-48.70
CC1=[NH+]C=C2CN(S(=O)(=O)C3=NNC(C(=O)[O-])=C3)CCN21	REAL300008115364	1	34	0.0	-60.71	300.05	2.24	-58.47
CC1=[NH+]C=C2CN(S(=O)(=O)N3CCC[C@H]3C(=O)[O-])CCN12	REAL300008115365	1	39	0.0	-75.72	317.90	4.96	-70.76
CC1=[NH+]C=C2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])CCN21	REAL300008115366	1	34	0.0	-69.55	293.95	2.91	-66.64
CC1=[NH+]C=C2CN(S(=O)(=O)C3=C(C(=O)[O-])SC(Cl)=C3)CCN12	REAL300008115367	1	34	0.0	-69.35	319.70	6.32	-63.03
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CN=C(C(=O)[O-])C(C)=C3)CCN21	REAL300008115368	1	39	0.0	-72.48	329.21	4.72	-67.76
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=CC=C3CC(=O)[O-])CCN12	REAL300008115369	1	40	0.0	-74.89	328.33	7.29	-67.60
CCOC1=CC=C(S(=O)(=O)N2CCN3C(C)=[NH+]C=C3C2)C=C1C(=O)[O-]	REAL300008115370	1	44	0.0	-75.49	365.75	6.95	-68.54
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC=C4CC(C(=O)[O-])CC4=C3)CCN12	REAL300008115371	1	44	0.0	-72.27	362.02	7.85	-64.42
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CN=CC=C3C(=O)[O-])CCN21	REAL300008115372	1	36	0.0	-71.97	304.52	5.32	-66.65
CC1=[NH+]C=C2CN(S(=O)(=O)C3=CC4=CC=C(C(=O)[O-])N=C4C=C3)CCN21	REAL300008115373	1	42	0.0	-78.93	358.32	6.36	-72.57
COCC(C)(CNS(=O)(=O)CCCC(=O)[O-])N1CC[NH+](C(C)C)CC1	REAL300008132009	0	58	0.0	-76.46	429.97	3.82	-72.64
COCC(C)(CNS(=O)(=O)CCCC(=O)[O-])N1CC[NH+](C(C)C)CC1	REAL300008132010	0	58	0.0	-76.46	429.97	3.82	-72.64
COCC(C)(CNS(=O)(=O)N(C)CCC(=O)[O-])N1CC[NH+](C(C)C)CC1	REAL300008132011	0	60	0.0	-67.38	443.39	3.42	-63.96
COCC(C)(CNS(=O)(=O)C1(C(=O)[O-])CCC1)N1CC[NH+](C(C)C)CC1	REAL300008132012	0	59	0.0	-54.97	425.38	4.20	-50.77
COCC(C)(CNS(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1)N1CC[NH+](C(C)C)CC1	REAL300008132013	0	59	0.0	-76.50	433.84	4.34	-72.16
COCC(C)(CNS(=O)(=O)C[C@@H]1C[C@H]1C(=O)[O-])N1CC[NH+](C(C)C)CC1	REAL300008132014	0	59	0.0	-78.19	439.92	3.51	-74.68
COCC(C)(CNS(=O)(=O)[C@H]1CC[C@H]1C(=O)[O-])N1CC[NH+](C(C)C)CC1	REAL300008132015	0	59	0.0	-85.97	421.45	3.82	-82.15
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CC(C(=O)[O-])CCC1C	REAL300008156069	0	53	0.0	-69.63	403.43	6.59	-63.04
CC1CCC(C(=O)[O-])CN1S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008156073	0	47	0.0	-80.51	360.07	7.47	-73.04
COC1CN(S(=O)(=O)C2=C(C)N(CC[NH+](C)C)N=C2C)CCC1C(=O)[O-]	REAL300008164444	0	54	0.0	-73.90	411.89	5.68	-68.22
COC1CN(S(=O)(=O)C2=CC=C(C[NH+](C)C)C=C2)CCC1C(=O)[O-]	REAL300008164449	0	48	0.0	-74.56	385.19	5.98	-68.58
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(C)(CC(=O)[O-])C2=CC=CN=C2)C=C1	REAL300008186179	0	49	0.0	-88.57	381.45	6.16	-82.41
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCCC1C(C)C(=O)[O-]	REAL300008210001	0	53	0.0	-83.63	405.43	7.04	-76.59
CC(C(=O)[O-])C1CCCN1S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008210005	0	47	0.0	-81.45	366.63	7.70	-73.75
CN1N=C(C(=O)[O-])C2=C1CCN(S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C2	REAL300008285200	0	48	0.0	-92.77	391.72	6.72	-86.05
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CC(C(=O)[O-])C(C)(C(F)F)C2)C=C1	REAL300008287057	0	47	0.0	-70.41	382.69	7.12	-63.29
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC1CCOC(CC(=O)[O-])C1	REAL300008297436	0	54	0.0	-81.53	421.70	4.77	-76.76
C[NH+](C)CC1=CC=C(S(=O)(=O)NC2CCOC(CC(=O)[O-])C2)C=C1	REAL300008297441	0	48	0.0	-77.49	385.76	5.55	-71.94
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300008312460	0	45	0.0	-69.59	365.34	5.49	-64.10
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)CCO1	REAL300008312461	0	45	0.0	-65.97	365.39	5.50	-60.47
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312462	0	48	0.0	-84.71	369.19	5.81	-78.90
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312463	0	49	0.0	-84.51	388.51	5.34	-79.17
CC1=CC=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)C=C1C(=O)[O-]	REAL300008312464	0	48	0.0	-76.53	381.43	6.03	-70.50
C[NH+](C)CCC1CN(S(=O)(=O)C2=C(C(=O)[O-])SC=C2)CCO1	REAL300008312465	0	42	0.0	-81.52	350.92	5.23	-76.29
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)CCO1	REAL300008312466	0	45	0.0	-65.97	365.39	5.50	-60.47
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300008312467	0	45	0.0	-69.59	365.34	5.49	-64.10
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC=C2C(=O)[O-])CCO1	REAL300008312468	0	45	0.0	-90.17	351.78	6.41	-83.76
C[NH+](C)CCC1CN(S(=O)(=O)C2=CNC(C(=O)[O-])=C2)CCO1	REAL300008312469	0	43	0.0	-73.90	353.91	3.24	-70.66
C[NH+](C)CCC1CN(S(=O)(=O)C2=CN(CC(=O)[O-])N=C2)CCO1	REAL300008312470	0	45	0.0	-76.76	369.23	3.63	-73.13
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(C(=O)[O-])S2)CCO1	REAL300008312471	0	42	0.0	-65.91	357.66	4.62	-61.29
C[NH+](C)CCC1CN(S(=O)(=O)C2=NNC=C2C(=O)[O-])CCO1	REAL300008312472	0	42	0.0	-80.90	342.74	2.44	-78.46
C[NH+](C)CCC1CN(S(=O)(=O)N2CCCC(C(=O)[O-])C2)CCO1	REAL300008312473	0	50	0.0	-74.83	382.96	4.70	-70.13
C[NH+](C)CCC1CN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)CCO1	REAL300008312474	0	50	0.0	-67.87	383.66	4.70	-63.17
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC=C2C(=O)[O-])CCO1	REAL300008312475	0	45	0.0	-90.17	351.78	6.41	-83.76
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC(Cl)=CC=C2C(=O)[O-])CCO1	REAL300008312476	0	45	0.0	-81.08	368.14	6.96	-74.12
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CCO1	REAL300008312477	0	42	0.0	-65.11	350.13	3.86	-61.25
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)O1	REAL300008312478	0	45	0.0	-71.27	369.99	4.39	-66.88
C[NH+](C)CCC1CN(S(=O)(=O)CCCC(=O)[O-])CCO1	REAL300008312479	0	44	0.0	-76.17	351.42	4.11	-72.06
C[NH+](C)CCC1CN(S(=O)(=O)N2CCCC2C(=O)[O-])CCO1	REAL300008312480	0	47	0.0	-77.76	365.50	4.51	-73.25
C[NH+](C)CCC1CN(S(=O)(=O)CC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300008312481	0	48	0.0	-85.86	389.18	6.22	-79.64
C[NH+](C)CCC1CN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)CCO1	REAL300008312482	0	50	0.0	-67.87	383.66	4.70	-63.17
C[NH+](C)CCC1CN(S(=O)(=O)CC2=CC=CC(C(=O)[O-])=C2)CCO1	REAL300008312483	0	48	0.0	-81.69	389.21	6.21	-75.48
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CCO1	REAL300008312484	0	42	0.0	-65.11	350.13	3.86	-61.25
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)CCO1	REAL300008312485	0	49	0.0	-70.73	396.43	5.76	-64.97
C[NH+](C)CCC1CN(S(=O)(=O)CCCC(=O)[O-])CCO1	REAL300008312486	0	44	0.0	-76.17	351.42	4.11	-72.06
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CCO1	REAL300008312487	0	42	0.0	-72.71	358.58	4.53	-68.18
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)=C1C	REAL300008312488	0	51	0.0	-74.22	386.32	6.34	-67.88
CC1=CC=CC(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)=C1C(=O)[O-]	REAL300008312489	0	48	0.0	-95.24	377.77	6.38	-88.86
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)=C1	REAL300008312490	0	52	0.0	-80.12	419.78	5.23	-74.89
C[NH+](C)CCC1CN(S(=O)(=O)C2=CSC(C(=O)[O-])=C2)CCO1	REAL300008312491	0	42	0.0	-74.57	357.04	4.54	-70.03
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312492	0	48	0.0	-69.05	364.00	5.66	-63.39
C[NH+](C)CCC1CN(S(=O)(=O)C2=C(C(=O)[O-])SC3=CC=CC=C32)CCO1	REAL300008312493	0	48	0.0	-59.30	390.56	7.77	-51.53
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)CCO1	REAL300008312494	0	48	0.0	-73.76	386.87	6.31	-67.45
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC(C(=O)[O-])=CO2)CCO1	REAL300008312495	0	42	0.0	-66.14	350.36	3.59	-62.55
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)CCO1	REAL300008312496	0	48	0.0	-56.05	387.57	6.28	-49.77
CC1=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)C=C(C(=O)[O-])O1	REAL300008312497	0	45	0.0	-80.26	358.53	4.29	-75.97
C[NH+](C)CCC1CN(S(=O)(=O)C2=CN=CC(C(=O)[O-])=C2)CCO1	REAL300008312498	0	44	0.0	-61.67	360.55	3.69	-57.98
C[NH+](C)CCC1CN(S(=O)(=O)C2=CSN=C2C(=O)[O-])CCO1	REAL300008312499	0	41	0.0	-86.86	345.53	3.70	-83.16
C[NH+](C)CCC1CN(S(=O)(=O)C2=C(C(=O)[O-])N=CS2)CCO1	REAL300008312500	0	41	0.0	-88.18	347.06	3.29	-84.89
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CN=C2C(=O)[O-])CCO1	REAL300008312501	0	44	0.0	-96.36	348.69	4.62	-91.74
C[NH+](C)CCC1CN(S(=O)(=O)CCCCCC(=O)[O-])CCO1	REAL300008312502	0	50	0.0	-79.15	394.43	5.67	-73.48
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(C(=O)[O-])N=C2)CCO1	REAL300008312503	0	44	0.0	-72.75	361.22	3.70	-69.05
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC(Cl)=CC(C(=O)[O-])=C2)CCO1	REAL300008312504	0	45	0.0	-72.96	381.44	6.03	-66.93
COC1=CC=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)C=C1C(=O)[O-]	REAL300008312505	0	49	0.0	-70.85	392.68	5.56	-65.29
CC1=CC(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)=CC=C1C(=O)[O-]	REAL300008312506	0	48	0.0	-73.75	380.72	6.07	-67.68
CN(CCC(=O)[O-])S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312507	0	46	0.0	-73.14	364.72	3.71	-69.43
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC3=C(C(=O)[O-])N=CC=C23)CCO1	REAL300008312508	0	50	0.0	-81.39	392.83	5.94	-75.45
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)=C1	REAL300008312509	0	52	0.0	-80.12	419.78	5.23	-74.89
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC(Cl)=CC(C(=O)[O-])=C2)CCO1	REAL300008312510	0	45	0.0	-72.96	381.44	6.03	-66.93
CC1=CSC(C(=O)[O-])=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312511	0	45	0.0	-74.14	358.40	5.68	-68.46
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312512	0	48	0.0	-72.37	384.99	6.28	-66.09
CC1=C(C(=O)[O-])OC2=CC=C(S(=O)(=O)N3CCOC(CC[NH+](C)C)C3)C=C21	REAL300008312513	0	51	0.0	-78.27	411.62	6.85	-71.42
C[NH+](C)CCC1CN(S(=O)(=O)CC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300008312514	0	48	0.0	-85.86	389.18	6.22	-79.64
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312515	0	49	0.0	-84.51	388.51	5.34	-79.17
CC1=CC=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)C=C1C(=O)[O-]	REAL300008312516	0	48	0.0	-76.53	381.43	6.03	-70.50
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312517	0	48	0.0	-84.71	369.19	5.81	-78.90
COC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312518	0	49	0.0	-67.55	393.40	5.62	-61.93
C[NH+](C)CCC1CN(S(=O)(=O)CC2(CC(=O)[O-])CC2)CCO1	REAL300008312519	0	48	0.0	-74.97	376.57	5.34	-69.63
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)CCO1	REAL300008312520	0	48	0.0	-56.05	387.57	6.28	-49.77
COC1=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)SC(C(=O)[O-])=C1	REAL300008312521	0	46	0.0	-64.95	385.95	4.68	-60.27
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C3OC(C(=O)[O-])CC3=C2)CCO1	REAL300008312522	0	50	0.0	-73.22	401.50	6.17	-67.05
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(C3(C(=O)[O-])CC3)C=C2)CCO1	REAL300008312523	0	52	0.0	-79.77	410.82	7.40	-72.37
CCC1=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)C=C(C(=O)[O-])O1	REAL300008312524	0	48	0.0	-70.73	381.72	5.05	-65.68
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2C(=O)[O-])CCO1	REAL300008312525	0	47	0.0	-82.48	385.34	7.34	-75.14
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C3SC(C(=O)[O-])=CC3=C2)CCO1	REAL300008312526	0	48	0.0	-74.06	402.55	7.01	-67.05
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2C(=O)[O-])CCO1	REAL300008312527	0	47	0.0	-72.83	379.60	7.11	-65.72
CC1=NC=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)C=C1C(=O)[O-]	REAL300008312528	0	47	0.0	-69.15	376.80	4.20	-64.95
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312529	0	49	0.0	-73.09	389.39	5.33	-67.76
COC1=CC(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)=CC=C1C(=O)[O-]	REAL300008312530	0	49	0.0	-80.14	391.98	5.60	-74.54
COC1=CC=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)C(CC(=O)[O-])=C1	REAL300008312531	0	52	0.0	-86.37	408.66	6.06	-80.31
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(CC(=O)[O-])C(F)=C2)CCO1	REAL300008312532	0	48	0.0	-75.36	392.30	6.34	-69.02
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(C(C)(C)C(=O)[O-])C=C2)CCO1	REAL300008312533	0	54	0.0	-76.68	419.63	7.21	-69.47
CN1N=CC(C(=O)[O-])=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312534	0	45	0.0	-74.26	353.09	3.68	-70.58
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CCO1	REAL300008312535	0	51	0.0	-77.91	396.45	7.70	-70.21
CC1=C(C(=O)[O-])OC(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)=C1	REAL300008312536	0	45	0.0	-65.81	368.11	4.46	-61.35
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)CCO1	REAL300008312537	0	45	0.0	-69.83	377.22	5.92	-63.91
C[NH+](C)CCC1CN(S(=O)(=O)C2=C(C(=O)[O-])C=CO2)CCO1	REAL300008312538	0	42	0.0	-85.45	346.74	3.93	-81.52
C[NH+](C)CCC1CN(S(=O)(=O)C2(C(=O)[O-])CCC2)CCO1	REAL300008312539	0	45	0.0	-57.59	339.07	4.24	-53.35
COC1=CC=C(C(=O)[O-])C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)=C1	REAL300008312540	0	49	0.0	-85.59	380.79	5.78	-79.81
C[NH+](C)CCC1CN(S(=O)(=O)C2=NNC=C2C(=O)[O-])CCO1	REAL300008312541	0	42	0.0	-80.90	342.74	2.44	-78.46
CN1N=CC(C(=O)[O-])=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312542	0	45	0.0	-74.26	353.09	3.68	-70.58
COCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312544	0	52	0.0	-58.33	407.78	5.51	-52.82
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)CCO1	REAL300008312545	0	44	0.0	-72.97	361.65	3.59	-69.38
C[NH+](C)CCC1CN(S(=O)(=O)CC2=CC=CC=C2C(=O)[O-])CCO1	REAL300008312546	0	48	0.0	-68.33	379.16	6.61	-61.72
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)O2)CCO1	REAL300008312547	0	42	0.0	-66.94	365.03	4.14	-62.80
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C3=CC=CC=C32)CCO1	REAL300008312548	0	51	0.0	-71.41	395.95	7.71	-63.70
CCOC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312549	0	52	0.0	-84.62	404.97	6.08	-78.54
COC1=CC=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)C(C(=O)[O-])=C1	REAL300008312550	0	49	0.0	-89.26	386.53	5.97	-83.29
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=NC(C(=O)[O-])=C2)CCO1	REAL300008312551	0	44	0.0	-81.45	360.77	3.74	-77.71
C[NH+](C)CCC1CN(S(=O)(=O)C2=NNC(C(=O)[O-])=C2)CCO1	REAL300008312552	0	42	0.0	-64.33	348.86	1.75	-62.58
CN1N=C(C(=O)[O-])C=C1S(=O)(=O)N1CCOC(CC[NH+](C)C)C1	REAL300008312553	0	45	0.0	-78.71	365.87	3.28	-75.43
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC3=CC=C(C(=O)[O-])C=C3C=C2)CCO1	REAL300008312554	0	51	0.0	-75.55	411.29	7.76	-67.79
C[NH+](C)CCC1CN(S(=O)(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CCO1	REAL300008312555	0	45	0.0	-77.55	354.73	4.66	-72.89
C[NH+](C)CCC1CN(S(=O)(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CCO1	REAL300008312556	0	48	0.0	-79.60	369.08	5.07	-74.53
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)S1	REAL300008312557	0	45	0.0	-70.23	375.96	5.23	-65.00
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC3=CC=CC=C3C=C2C(=O)[O-])CCO1	REAL300008312558	0	51	0.0	-95.60	397.08	8.75	-86.85
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC=C2CC(=O)[O-])CCO1	REAL300008312559	0	48	0.0	-88.30	373.05	6.79	-81.51
C[NH+](C)CCC1CN(S(=O)(=O)C2=C3C=CC=CN3C(C(=O)[O-])=N2)CCO1	REAL300008312560	0	48	0.0	-92.06	391.71	4.14	-87.92
C[NH+](C)CCC1CN(S(=O)(=O)C2=C3C=CC(C(=O)[O-])=CN3C=N2)CCO1	REAL300008312561	0	48	0.0	-70.03	393.46	6.72	-63.31
C[NH+](C)CCC1CN(S(=O)(=O)C[C@@H]2C[C@H]2C(=O)[O-])CCO1	REAL300008312562	0	45	0.0	-80.48	362.07	4.82	-75.66
C[NH+](C)CCC1CN(S(=O)(=O)N2CCCCC2C(=O)[O-])CCO1	REAL300008312563	0	50	0.0	-59.81	370.55	5.32	-54.49
C[NH+](C)CCC1CN(S(=O)(=O)C2=NNC(C(=O)[O-])=C2)CCO1	REAL300008312564	0	42	0.0	-64.33	348.86	1.75	-62.58
C[NH+](C)CCC1CN(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])CCO1	REAL300008312565	0	47	0.0	-86.17	367.22	4.32	-81.85
C[NH+](C)CCC1CN(S(=O)(=O)C2=NNC=C2C(=O)[O-])CCO1	REAL300008312566	0	42	0.0	-80.90	342.74	2.44	-78.46
C[NH+](C)CCC1CN(S(=O)(=O)C2=C(C(=O)[O-])SC(Cl)=C2)CCO1	REAL300008312567	0	42	0.0	-77.74	363.73	5.68	-72.06
C[NH+](C)CCC1CN(S(=O)(=O)[C@H]2CC[C@H]2C(=O)[O-])CCO1	REAL300008312568	0	45	0.0	-76.85	345.07	5.24	-71.61
CC1=CC(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)=CN=C1C(=O)[O-]	REAL300008312569	0	47	0.0	-70.23	377.78	4.25	-65.98
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=CC=C2CC(=O)[O-])CCO1	REAL300008312570	0	48	0.0	-88.30	373.05	6.79	-81.51
CCOC1=CC=C(S(=O)(=O)N2CCOC(CC[NH+](C)C)C2)C=C1C(=O)[O-]	REAL300008312571	0	52	0.0	-71.17	414.53	6.48	-64.69
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)CCO1	REAL300008312572	0	52	0.0	-72.08	408.78	7.37	-64.71
C[NH+](C)CCC1CN(S(=O)(=O)C2=CN=CC=C2C(=O)[O-])CCO1	REAL300008312573	0	44	0.0	-78.30	352.63	4.83	-73.47
C[NH+](C)CCC1CN(S(=O)(=O)C2=CC3=CC=C(C(=O)[O-])N=C3C=C2)CCO1	REAL300008312574	0	50	0.0	-79.76	407.11	5.89	-73.87
C[NH+](C)CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2=CC=CC(Cl)=C2)C=C1	REAL300008322309	0	47	0.0	-72.25	400.31	8.07	-64.18
O=C([O-])C1(C(=O)NCC(O)(C2=CC=CC=C2Cl)C(F)(F)F)C[NH2+]CCO1	REAL300008419002	0	42	0.0	-50.06	348.86	2.61	-47.45
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(O)(C1=CC=CC=C1Cl)C(F)(F)F	REAL300008419003	0	40	0.0	-60.75	340.45	2.31	-58.44
[NH3+][C@@H](CC(=O)NCC(O)(C1=CC=CC=C1Cl)C(F)(F)F)C(=O)[O-]	REAL300008419004	0	37	0.0	-33.27	318.84	1.50	-31.77
O=C([O-])C1(C(=O)NCC(O)(C2=CC=C(Cl)C=C2)C(F)(F)F)C[NH2+]CCO1	REAL300008419005	0	42	0.0	-51.68	362.15	2.97	-48.71
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(O)(C1=CC=C(Cl)C=C1)C(F)(F)F	REAL300008419006	0	40	0.0	-63.45	353.39	2.34	-61.11
[NH3+][C@@H](CC(=O)NCC(O)(C1=CC=C(Cl)C=C1)C(F)(F)F)C(=O)[O-]	REAL300008419007	0	37	0.0	-35.00	331.01	1.75	-33.25
CC(C)CCOCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419008	0	47	0.0	-50.51	362.58	3.57	-46.94
O=C([O-])C1(C(=O)NC(CO)CC2=CC=CC(F)=C2)C[NH2+]CCO1	REAL300008419010	0	42	0.0	-52.62	341.32	2.26	-50.36
CCN1C2=C(C=CC=C2)C2=C1C=CC(N(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1)=C2	REAL300008419015	0	51	0.0	-57.26	395.19	9.95	-47.31
CCN1C2=C(C=CC=C2)C2=C1C=CC(N(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-])=C2	REAL300008419016	0	49	0.0	-63.20	392.63	9.36	-53.84
CCN1C2=C(C=CC=C2)C2=C1C=CC(N(C)C(=O)C[C@H]([NH3+])C(=O)[O-])=C2	REAL300008419017	0	46	0.0	-34.69	373.09	8.87	-25.82
CC1(C)SCCC1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419020	0	42	0.0	-50.00	324.30	4.07	-45.93
O=C([O-])C1(C(=O)NCC2C[NH2+]CCC23CCOC3)CNCCO1	REAL300008419022	1	48	0.0	-70.64	344.85	-0.38	-71.02
CC(CC1=CC=C(Cl)S1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419023	0	38	0.0	-53.47	333.86	5.06	-48.41
CC(CC1=CC=C(Cl)S1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419024	0	36	0.0	-60.16	326.40	4.58	-55.58
O=C([O-])C1(C(=O)N[C@H]2C[C@H](C3=CC=CC(Br)=C3)C2)C[NH2+]CCO1	REAL300008419026	0	42	0.0	-51.86	349.93	6.23	-45.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H]1C[C@H](C2=CC=CC(Br)=C2)C1	REAL300008419027	0	40	0.0	-61.53	342.78	5.71	-55.82
[NH3+][C@@H](CC(=O)N[C@H]1C[C@H](C2=CC=CC(Br)=C2)C1)C(=O)[O-]	REAL300008419028	0	37	0.0	-33.16	320.38	5.11	-28.05
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL300008419030	0	48	0.0	-50.07	324.37	6.25	-43.82
O=C([O-])C1(C(=O)NC2=CC=C(Br)C3=C2CCO3)C[NH2+]CCO1	REAL300008419032	0	37	0.0	-51.29	314.98	3.94	-47.35
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(Br)C2=C1CCO2	REAL300008419033	0	35	0.0	-65.41	308.67	3.49	-61.92
[NH3+][C@@H](CC(=O)NC1=CC=C(Br)C2=C1CCO2)C(=O)[O-]	REAL300008419034	0	32	0.0	-36.00	285.65	2.86	-33.14
COC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1N1CCCCC1=O	REAL300008419036	0	50	0.0	-58.15	390.30	4.81	-53.34
COC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1N1CCCCC1=O	REAL300008419037	0	48	0.0	-71.24	383.04	4.35	-66.89
COC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1N1CCCCC1=O	REAL300008419038	0	45	0.0	-40.36	360.67	3.73	-36.63
CC1(C)[C@H](OC2=CC=CC=C2)C[C@@H]1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419040	0	49	0.0	-50.64	373.51	6.28	-44.36
CC1(C)[C@H](OC2=CC=CC=C2)C[C@@H]1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419041	0	47	0.0	-58.25	366.20	5.78	-52.47
CC1(C)[C@H](OC2=CC=CC=C2)C[C@@H]1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419042	0	44	0.0	-32.68	347.03	4.76	-27.92
COC(=O)C1=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCN2C=C1	REAL300008419044	0	43	0.0	-59.06	336.84	5.24	-53.82
COC(=O)C1=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN2C=C1	REAL300008419045	0	41	0.0	-67.04	329.49	4.56	-62.48
O=C([O-])C1(C(=O)NCC23CC(CCC2)C(=O)N3)C[NH2+]CCO1	REAL300008419047	0	43	0.0	-53.09	323.43	1.10	-51.99
C[C@@H]1C[C@H](NC(=O)C2(C(=O)[O-])CNCCO2)C[C@H](C)[N@H+]1CC1=CC=CC=C1	REAL300008419050	1	56	0.0	-63.87	398.98	5.67	-58.20
C[C@@H]1C[C@H](NC(=O)C2(C(=O)[O-])CNCCO2)C[C@H](C)[N@@H+]1CC1=CC=CC=C1	REAL300008419050	1	56	0.0	-64.59	400.30	5.86	-58.73
C[C@@H]1C[C@H](NC(=O)C2CCC3(CC3C(=O)[O-])C2)C[C@H](C)[N@H+]1CC1=CC=CC=C1	REAL300008419053	0	60	0.0	-75.66	428.77	11.40	-64.26
C[C@@H]1C[C@H](NC(=O)C2CCC3(CC3C(=O)[O-])C2)C[C@H](C)[N@@H+]1CC1=CC=CC=C1	REAL300008419053	1	60	0.0	-80.19	428.84	11.52	-68.67
O=C([O-])C1(C(=O)NCC2(CO)CCC2CO)C[NH2+]CCO1	REAL300008419054	0	43	0.0	-52.37	328.83	-2.82	-55.19
O=C([O-])C1(C(=O)NC[C@]2(CO)COC[C@H]3CCCN32)C[NH2+]CCO1	REAL300008419056	0	49	0.0	-54.52	347.44	-0.93	-55.45
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@]1(CO)COC[C@H]2CCCN21	REAL300008419057	1	47	0.0	-57.09	346.53	-2.13	-59.22
[NH3+][C@@H](CC(=O)NC[C@]1(CO)COC[C@H]2CCCN21)C(=O)[O-]	REAL300008419058	1	44	0.0	-31.14	324.19	-2.74	-33.88
O=C([O-])C1CC12CCC(C(=O)NC[C@]1(CO)COC[C@H]3CCC[N@@H+]31)C2	REAL300008419059	0	53	0.0	-73.04	383.22	4.79	-68.25
O=C([O-])C1CC12CCC(C(=O)NC[C@]1(CO)COC[C@H]3CCC[N@H+]31)C2	REAL300008419059	1	53	0.0	-73.58	381.85	4.26	-69.32
C[C@@H]1COC[C@@](CO)(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N1CC1=CC=CC=C1	REAL300008419060	0	56	0.0	-56.74	397.25	-0.20	-56.94
C[C@@H]1COC[C@@](CO)(CNC(=O)C[C@H]([NH3+])C(=O)[O-])N1CC1=CC=CC=C1	REAL300008419061	0	53	0.0	-32.71	369.62	0.12	-32.59
O=C([O-])C1(C(=O)NCC2=NOC(C3=CC=C(Cl)C=C3)=C2)C[NH2+]CCO1	REAL300008419062	0	41	0.0	-49.03	356.57	5.28	-43.75
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=C(Cl)C=C2)=C1	REAL300008419063	0	39	0.0	-60.65	349.40	4.73	-55.92
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=C(Cl)C=C2)=C1)C(=O)[O-]	REAL300008419064	0	36	0.0	-33.66	327.01	4.13	-29.53
O=C([O-])C1(C(=O)N2CCC(CC(F)F)CC2)C[NH2+]CCO1	REAL300008419066	0	41	0.0	-47.97	309.50	5.11	-42.86
CC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2=C(Cl)C=CC=C21	REAL300008419068	0	42	0.0	-50.28	327.56	6.73	-43.55
CC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=C(Cl)C=CC=C21	REAL300008419069	0	40	0.0	-58.93	322.04	6.11	-52.82
CC1OC2=CC=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2C1C	REAL300008419071	0	46	0.0	-53.43	358.24	4.80	-48.63
CC1OC2=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2C1C	REAL300008419072	0	44	0.0	-62.61	351.13	4.24	-58.37
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N1CCNCC1	REAL300008419074	1	46	0.0	-69.31	345.58	1.58	-67.73
CC1=CC(OC2=CC=NC=C2)=CC=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419075	0	45	0.0	-51.10	361.32	5.46	-45.64
CC1=CC(OC2=CC=NC=C2)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419076	0	43	0.0	-64.44	353.85	5.00	-59.44
CC1=CC(OC2=CC=NC=C2)=CC=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419077	0	40	0.0	-35.85	331.99	4.37	-31.48
CC1=CC(OC2=CC=CC=N2)=CC=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419079	0	45	0.0	-53.84	364.02	4.76	-49.08
CC1=CC(OC2=CC=CC=N2)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419080	0	43	0.0	-66.11	356.92	4.29	-61.82
CC1=CC(OC2=CC=CC=N2)=CC=C1NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419081	0	40	0.0	-37.19	334.69	3.66	-33.53
CN1N=C(C(F)(F)F)C(Br)=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419083	0	36	0.0	-62.81	337.66	2.16	-60.65
CN1N=C(C(F)(F)F)C(Br)=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419084	0	33	0.0	-35.75	315.27	1.56	-34.19
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=NC=CC(C(F)(F)F)=N2)CCC1	REAL300008419086	0	41	0.0	-65.94	350.66	3.19	-62.75
[NH3+][C@@H](CC(=O)NC1(C2=NC=CC(C(F)(F)F)=N2)CCC1)C(=O)[O-]	REAL300008419087	0	38	0.0	-36.22	328.62	2.52	-33.70
O=C([O-])C1(C(=O)NC2=CC=CC(C3CC3(F)F)=C2)C[NH2+]CCO1	REAL300008419089	0	39	0.0	-51.34	318.83	5.68	-45.66
CC(C)CNC(=O)CCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419091	0	44	0.0	-55.20	346.47	1.32	-53.88
O=C([O-])C1(C(=O)NCC2CCCC3=CC=CN=C32)C[NH2+]CCO1	REAL300008419093	0	44	0.0	-50.82	333.10	5.34	-45.48
COC(=O)C12CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)C2	REAL300008419097	0	42	0.0	-53.34	338.86	3.99	-49.35
O=C([O-])C1(C(=O)NCC(F)C2=CC=C(Br)C=C2)C[NH2+]CCO1	REAL300008419099	0	38	0.0	-54.18	332.43	5.13	-49.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(F)C1=CC=C(Br)C=C1	REAL300008419100	0	36	0.0	-63.70	325.32	4.59	-59.11
[NH3+][C@@H](CC(=O)NCC(F)C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300008419101	0	33	0.0	-33.34	302.86	3.98	-29.36
COC(=O)C1=CC(F)=C(OC)C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL300008419103	0	42	0.0	-52.14	350.79	3.76	-48.38
COC(=O)C1=CC(F)=C(OC)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL300008419104	0	40	0.0	-63.25	345.33	3.28	-59.97
COC(=O)C1=CC(F)=C(OC)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL300008419105	0	37	0.0	-34.47	322.94	2.66	-31.81
O=C([O-])C1(C(=O)N2CCC(NC3=CC=CN=C3)CC2)C[NH2+]CCO1	REAL300008419107	0	46	0.0	-48.52	345.93	3.66	-44.86
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(NC2=CC=CN=C2)CC1	REAL300008419108	0	44	0.0	-62.08	340.36	3.15	-58.93
O=C([O-])C1(C(=O)NC2CCN(C3=NC4=CC=CC=C4N3)CC2)C[NH2+]CCO1	REAL300008419110	0	50	0.0	-57.02	386.64	5.20	-51.82
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCN(C2=NC3=CC=CC=C3N2)CC1	REAL300008419111	0	48	0.0	-66.78	379.40	4.66	-62.12
[NH3+][C@@H](CC(=O)NC1CCN(C2=NC3=CC=CC=C3N2)CC1)C(=O)[O-]	REAL300008419112	0	45	0.0	-38.54	357.01	4.06	-34.48
CCCC1C2=CC=CC=C2CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419114	0	46	0.0	-60.60	336.08	6.90	-53.70
[NH3+][C@@H](CC(=O)N1CCC2=C(C1)C(=O)C(I)=CN2)C(=O)[O-]	REAL300008419116	0	34	0.0	-45.05	302.71	3.53	-41.52
O=C([O-])C1(C(=O)NCC2CC3(CC3(F)F)C2)C[NH2+]CCO1	REAL300008419117	0	39	0.0	-53.50	319.17	4.31	-49.19
O=C(CCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)NC1CCC1	REAL300008419119	0	45	0.0	-56.44	354.47	2.04	-54.40
O=C([O-])C1(C(=O)NCC2=CC=C(C3=CSC=C3)N=C2)C[NH2+]CCO1	REAL300008419121	0	41	0.0	-55.99	347.82	4.47	-51.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(C2=CSC=C2)N=C1	REAL300008419122	0	39	0.0	-64.80	340.65	3.92	-60.88
[NH3+][C@@H](CC(=O)NCC1=CC=C(C2=CSC=C2)N=C1)C(=O)[O-]	REAL300008419123	0	36	0.0	-35.74	318.26	3.32	-32.42
CCOC(=O)C12CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)OC2(C)C	REAL300008419125	0	52	0.0	-57.05	400.28	3.86	-53.19
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC2(C)C	REAL300008419126	0	50	0.0	-63.54	396.43	3.49	-60.05
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC2(C)C	REAL300008419127	0	47	0.0	-35.52	374.19	2.87	-32.65
COC(=O)COCC1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL300008419129	0	48	0.0	-58.03	368.14	5.07	-52.96
COC(=O)COCC1CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL300008419130	0	46	0.0	-63.15	362.77	4.47	-58.68
COC(=O)COCC1CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL300008419131	0	43	0.0	-36.89	343.36	4.04	-32.85
O=C([O-])C1(C(=O)NCC2=CN=C3SC=CN23)C[NH2+]CCO1	REAL300008419133	0	35	0.0	-58.54	302.28	3.34	-55.20
O=C([O-])C1(C(=O)NCCNC2=CC=C(F)C=N2)C[NH2+]CCO1	REAL300008419135	0	39	0.0	-52.32	321.25	1.78	-50.54
CC1=NC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2N=C1C	REAL300008419137	0	42	0.0	-51.91	333.73	3.04	-48.87
CC1=NC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2N=C1C	REAL300008419138	0	40	0.0	-66.70	326.47	2.59	-64.11
C[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)C1(C(=O)[O-])CNCCO1)C2	REAL300008419140	1	47	0.0	-67.13	334.47	3.03	-64.10
C[N@@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)C1(C(=O)[O-])CNCCO1)C2	REAL300008419140	1	47	0.0	-71.06	329.36	3.46	-67.60
C[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)C1CCC3(CC3C(=O)[O-])C1)C2	REAL300008419141	0	51	0.0	-87.59	362.90	8.74	-78.85
C[N@@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)C1CCC3(CC3C(=O)[O-])C1)C2	REAL300008419141	1	51	0.0	-70.90	359.53	8.76	-62.14
[NH3+]C1CCS(=O)(=O)C2(CC(CNC(=O)C3(C(=O)[O-])CNCCO3)C2)C1	REAL300008419142	1	50	0.0	-101.05	388.36	-2.23	-103.28
CC(C)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C1=CC=CC=C1Cl	REAL300008419145	0	48	0.0	-57.63	360.66	7.75	-49.88
CC(C)CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(C)C1=CC=CC=C1Cl	REAL300008419146	0	45	0.0	-30.17	341.02	7.34	-22.83
CCOC(=O)C(CC(F)(F)F)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419148	0	40	0.0	-51.05	323.95	3.42	-47.63
CCOC(=O)C(CC(F)(F)F)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419149	0	38	0.0	-60.86	318.90	2.89	-57.97
CCOC(=O)C(CC(F)(F)F)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419150	0	35	0.0	-33.63	297.90	2.33	-31.30
CCOC(=O)C(CC1CCOC1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419152	0	48	0.0	-47.52	368.71	3.31	-44.21
CCOC(=O)C(CC1CCOC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419153	0	46	0.0	-63.60	363.40	2.69	-60.91
CCOC(=O)C(CC1CCOC1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419154	0	43	0.0	-33.38	334.45	1.98	-31.40
CC(F)(F)C1=CC=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL300008419156	0	41	0.0	-54.93	338.10	5.21	-49.72
CC(F)(F)C1=CC=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL300008419157	0	39	0.0	-63.11	330.92	4.66	-58.45
CC([NH3+])(CNC(=O)C1(C(=O)[O-])CNCCO1)CN1C=CC=N1	REAL300008419159	1	43	0.0	-68.89	335.20	-0.17	-69.06
CCOC(=O)C12CC(C)(C1)OC21CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL300008419160	0	56	0.0	-56.38	409.97	6.05	-50.33
CCOC(=O)C12CC(C)(C1)OC21CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL300008419161	0	54	0.0	-63.40	404.25	5.51	-57.89
CCOC(=O)C12CC(C)(C1)OC21CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL300008419162	0	51	0.0	-31.85	385.04	5.04	-26.81
COC(=O)C1(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)CCOCC1	REAL300008419163	0	55	0.0	-50.63	381.97	5.07	-45.56
COC(=O)C1(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)CCOCC1	REAL300008419164	0	53	0.0	-58.11	375.74	4.57	-53.54
COC(=O)C1(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)CCOCC1	REAL300008419165	0	50	0.0	-32.12	356.17	4.14	-27.98
CCCOC1=C2N=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)SC2=CC=C1	REAL300008419167	0	44	0.0	-54.36	363.42	5.05	-49.31
CCCOC1=C2N=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])SC2=CC=C1	REAL300008419168	1	42	0.0	-68.21	356.24	4.58	-63.63
CCCOC1=C2N=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])SC2=CC=C1	REAL300008419169	0	39	0.0	-37.85	334.01	3.96	-33.89
C[C@H](NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=C(F)C=C1OC(F)F	REAL300008419171	0	42	0.0	-54.17	345.86	4.28	-49.89
C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(F)C=C1OC(F)F	REAL300008419172	0	40	0.0	-66.67	338.67	3.73	-62.94
C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(F)C=C1OC(F)F	REAL300008419173	0	37	0.0	-37.06	316.28	3.13	-33.93
O=C([O-])C1(C(=O)NC2=CC(Cl)=C3OCOC3=C2)C[NH2+]CCO1	REAL300008419175	0	35	0.0	-50.29	301.71	2.67	-47.62
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Cl)=C2OCOC2=C1	REAL300008419176	0	33	0.0	-65.84	294.45	2.21	-63.63
CC1(C)OC2=CC(Br)=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2O1	REAL300008419180	0	42	0.0	-60.92	364.08	4.03	-56.89
CC1(C)OC2=CC(Br)=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2O1	REAL300008419181	0	39	0.0	-33.20	341.72	3.40	-29.80
CC(CC1=CC=C(C(C)(C)C)C=C1)CN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419182	0	59	0.0	-52.18	424.90	9.95	-42.23
CC(CC1=CC=C(C(C)(C)C)C=C1)CN(C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419183	0	57	0.0	-59.58	422.04	9.30	-50.28
CC(CC1=CC=C(C(C)(C)C)C=C1)CN(C)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419184	0	54	0.0	-30.72	402.82	8.87	-21.85
COC(=O)C1CC(C)CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL300008419186	0	44	0.0	-48.08	333.77	4.82	-43.26
O=C([O-])C1(C(=O)N2CCC3(C2)CCC(F)(F)CC3)C[NH2+]CCO1	REAL300008419188	0	45	0.0	-52.27	328.16	5.75	-46.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(C1)CCC(F)(F)CC2	REAL300008419189	0	43	0.0	-60.52	324.61	5.14	-55.38
COC(=O)C1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1Br	REAL300008419191	0	38	0.0	-50.81	330.15	4.62	-46.19
COC(=O)C1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1Br	REAL300008419192	0	36	0.0	-66.22	322.60	4.16	-62.06
COC(=O)C1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1Br	REAL300008419193	0	33	0.0	-39.33	300.64	3.53	-35.80
O=C([O-])C1(C(=O)N2CCC(NC3=NC=CC=C3Cl)CC2)C[NH2+]CCO1	REAL300008419195	0	46	0.0	-50.56	363.55	5.52	-45.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(NC2=NC=CC=C2Cl)CC1	REAL300008419196	0	44	0.0	-61.36	357.78	5.02	-56.34
[NH3+][C@@H](CC(=O)N1CCC(NC2=NC=CC=C2Cl)CC1)C(=O)[O-]	REAL300008419197	0	41	0.0	-32.32	338.46	4.59	-27.73
CC1(C)C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS1(=O)=O	REAL300008419200	0	44	0.0	-59.97	340.68	0.50	-59.47
CC1(C)C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCS1(=O)=O	REAL300008419201	0	42	0.0	-70.00	333.52	-0.03	-70.03
O=C([O-])C1(C(=O)N2CCN3N=CC(Cl)=C3C2)C[NH2+]CCO1	REAL300008419203	0	36	0.0	-53.05	294.32	3.31	-49.74
O=C([O-])C1(C(=O)N2CCC3CCCCCC3C2)C[NH2+]CCO1	REAL300008419205	0	48	0.0	-50.73	334.30	6.53	-44.20
O=C([O-])C1(C(=O)NCCN2C=C(C3CCOC3)C=N2)C[NH2+]CCO1	REAL300008419207	0	46	0.0	-57.21	364.39	2.35	-54.86
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCN1C=C(C2CCOC2)C=N1	REAL300008419208	0	44	0.0	-68.12	357.20	1.80	-66.32
COC1=CC=CC([C@@H]2[C@@H](NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCN2C2CC2)=C1	REAL300008419211	1	55	0.0	-55.62	423.38	4.97	-50.65
COC1=CC=CC([C@@H]2[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN2C2CC2)=C1	REAL300008419212	1	53	0.0	-63.44	416.18	4.45	-58.99
COC1=CC=CC([C@@H]2[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])CCN2C2CC2)=C1	REAL300008419213	1	50	0.0	-33.70	391.23	3.66	-30.04
COC1=CC=CC([C@@H]2[C@@H](NC(=O)C3CCC4(CC4C(=O)[O-])C3)CC[N@@H+]2C2CC2)=C1	REAL300008419214	0	59	0.0	-78.62	445.27	10.53	-68.09
COC1=CC=CC([C@@H]2[C@@H](NC(=O)C3CCC4(CC4C(=O)[O-])C3)CC[N@H+]2C2CC2)=C1	REAL300008419214	1	59	0.0	-78.11	450.57	11.16	-66.95
COC(=O)[C@@H]1C[C@H]1C1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL300008419215	0	48	0.0	-57.19	364.32	6.47	-50.72
COC(=O)[C@@H]1C[C@H]1C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL300008419216	0	46	0.0	-66.42	358.68	5.88	-60.54
COC(=O)C1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CN=C1C	REAL300008419219	0	40	0.0	-51.86	325.27	2.87	-48.99
COC1=CC=C2C(=C1)N(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)CC2C	REAL300008419221	0	43	0.0	-52.99	327.18	5.45	-47.54
CCOC1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(OCC)=C1	REAL300008419223	0	44	0.0	-60.34	353.65	3.59	-56.75
CCC(NC(=O)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=CC=CC=C1	REAL300008419225	0	48	0.0	-54.08	375.20	3.65	-50.43
CCC(NC(=O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC=C1	REAL300008419226	0	46	0.0	-62.96	368.01	3.10	-59.86
CCC(NC(=O)CNC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC=C1	REAL300008419227	0	43	0.0	-35.12	345.62	2.49	-32.63
N#CC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC1(F)F	REAL300008419229	0	36	0.0	-49.13	288.70	3.99	-45.14
O=C([O-])C1(C(=O)N2CC[C@H]3CCNC(=O)[C@H]3C2)C[NH2+]CCO1	REAL300008419231	0	43	0.0	-60.66	299.78	2.89	-57.77
COC1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1Cl	REAL300008419233	0	39	0.0	-52.85	330.42	3.54	-49.31
COC1=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1Cl	REAL300008419234	0	37	0.0	-62.93	323.25	2.99	-59.94
N#CC1=C(N)SC2=C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL300008423001	0	37	0.0	-62.85	316.67	2.71	-60.14
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CC2CCC(C2)C1	REAL300008430009	0	48	0.0	-97.36	350.01	3.04	-94.32
CC1(C)C2CCC1(C(=O)NCCOCCOCC(=O)[O-])C([NH3+])C2	REAL300008430010	0	51	0.0	-89.72	375.08	3.47	-86.25
C[NH+](C)CCOC1=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL300008430015	0	51	0.0	-82.47	413.87	6.22	-76.25
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(C2CCC[NH2+]C2)=N1	REAL300008430037	0	50	0.0	-84.77	413.96	3.84	-80.93
CC([NH3+])CN1C=C(C(=O)NCCOCCOCC(=O)[O-])C=N1	REAL300008430040	0	44	0.0	-81.02	367.68	1.61	-79.41
O=C([O-])COCCOCCNC(=O)C1=CC=C(F)C2=C1CC[NH2+]C2	REAL300008430041	0	45	0.0	-78.59	366.50	4.62	-73.97
[NH3+]C(CC1=CN=CC(Br)=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430042	0	43	0.0	-78.61	383.35	2.13	-76.48
CC1=CC(C(=O)NCCOCCOCC(=O)[O-])=CC(C)=C1C[NH3+]	REAL300008430043	0	47	0.0	-92.94	379.61	3.61	-89.33
C[NH2+]CC1=C(C)C=C(C(=O)NCCOCCOCC(=O)[O-])C=C1C	REAL300008430044	0	50	0.0	-86.82	402.22	5.45	-81.37
COC1C[NH2+]CC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430046	0	45	0.0	-84.07	362.23	1.35	-82.72
[NH3+]CC1CC(CC(=O)NCCOCCOCC(=O)[O-])CO1	REAL300008430048	0	45	0.0	-83.33	364.26	0.47	-82.86
[NH3+]CC(CC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430049	0	47	0.0	-85.65	380.91	3.89	-81.76
O=C([O-])COCCOCCNC(=O)C1COC2(C1)CC[NH2+]CC2	REAL300008430050	0	49	0.0	-77.98	384.00	2.52	-75.46
O=C([O-])COCCOCCNC(=O)CC1CC[NH2+]CCC1(F)F	REAL300008430051	0	47	0.0	-76.68	366.30	3.60	-73.08
C[NH2+]CC1=CC=CC(OCC(=O)NCCOCCOCC(=O)[O-])=C1	REAL300008430055	0	48	0.0	-83.54	401.83	4.99	-78.55
O=C([O-])COCCOCCNC(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL300008430056	0	45	0.0	-76.80	354.62	3.19	-73.61
CC1(C)C(C[NH3+])CC(C(=O)NCCOCCOCC(=O)[O-])S1(=O)=O	REAL300008430058	0	50	0.0	-113.52	402.79	0.40	-113.12
O=C([O-])COCCOCCNC(=O)C1(C2CCC2)CC[NH2+]C1	REAL300008430065	0	48	0.0	-70.61	367.84	4.25	-66.36
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1(C(F)(F)F)CCC1	REAL300008430066	0	44	0.0	-75.50	357.13	2.46	-73.04
CC(C)(C(=O)NCCOCCOCC(=O)[O-])C1=CC[NH2+]C1	REAL300008430072	0	45	0.0	-72.83	360.64	3.22	-69.61
CCC1(C(=O)NCCOCCOCC(=O)[O-])CCC[NH2+]C1	REAL300008430073	0	47	0.0	-71.84	359.13	3.43	-68.41
O=C([O-])COCCOCCNC(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL300008430074	0	48	0.0	-87.06	388.95	5.06	-82.00
O=C([O-])COCCOCCNC(=O)C1(C2CCC[NH2+]2)CC1	REAL300008430075	0	45	0.0	-77.32	356.46	4.17	-73.15
CC(C)(C(=O)NCCOCCOCC(=O)[O-])C1CC[NH2+]C1	REAL300008430082	0	47	0.0	-80.81	361.15	3.14	-77.67
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CC=CCC1	REAL300008430083	0	45	0.0	-74.81	357.33	2.77	-72.04
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])CCSCC1	REAL300008430084	0	42	0.0	-77.96	339.90	1.94	-76.02
O=C([O-])COCCOCCNC(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=C(F)C=C1	REAL300008430085	0	48	0.0	-90.76	395.46	5.13	-85.63
O=C([O-])COCCOCCNC(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL300008430087	0	51	0.0	-64.81	377.22	4.66	-60.15
[NH3+][C@@H](CC1=CN=CN1)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430088	0	41	0.0	-77.39	346.56	0.76	-76.63
[NH3+][C@@H](CC1=CNC=N1)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430088	1	41	0.0	-72.11	348.46	0.79	-71.32
[NH3+]C(CCC(=O)OCC1=CC=CC=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430090	0	53	0.0	-83.39	445.03	5.10	-78.29
[NH3+]CC(CC1=CC=C(F)C=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430091	0	47	0.0	-73.40	392.25	3.78	-69.62
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(CC[NH3+])=N1	REAL300008430092	0	43	0.0	-91.40	372.77	1.13	-90.27
O=C([O-])COCCOCCNC(=O)C1CC2(C1)CC[NH2+]C2	REAL300008430093	0	45	0.0	-83.85	360.91	3.43	-80.42
O=C([O-])COCCOCCNC(=O)CC1C[NH2+]C2(C1)CCOCC2	REAL300008430094	0	52	0.0	-75.90	400.75	3.12	-72.78
O=C([O-])COCCOCCNC(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL300008430095	0	48	0.0	-76.99	364.76	4.12	-72.87
O=C([O-])COCCOCCNC(=O)C1(C(F)(F)F)CCC[NH2+]C1	REAL300008430096	0	44	0.0	-66.63	356.02	3.43	-63.20
[NH3+]C1CCN(C2=CC(C(=O)NCCOCCOCC(=O)[O-])=CC=N2)CC1	REAL300008430101	0	52	0.0	-89.42	415.72	2.45	-86.97
O=C([O-])COCCOCCNC(=O)COCC1CC[NH2+]CC1	REAL300008430102	0	48	0.0	-84.05	386.52	3.51	-80.54
[NH3+]C(CC1=CC=C(Br)N=C1)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430103	0	43	0.0	-79.85	383.49	1.97	-77.88
O=C([O-])COCCOCCNC(=O)CCC1CC2=CC=CC=C2C[NH2+]1	REAL300008430104	0	51	0.0	-85.19	408.88	6.16	-79.03
CC1=CC=C(CC(C[NH3+])C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL300008430105	0	50	0.0	-100.25	406.35	4.50	-95.75
[NH3+]C(CC1=COC2=CC=CC=C12)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430106	0	47	0.0	-75.71	393.45	3.69	-72.02
CS(=O)(=O)CC[C@@H]([NH3+])C(=O)NCCOCCOCC(=O)[O-]	REAL300008430107	0	43	0.0	-92.01	371.43	-2.14	-94.15
O=C([O-])COCCOCCNC(=O)C1(CC2=CC=CC=C2)CC[NH2+]CC1	REAL300008430108	0	54	0.0	-73.56	417.94	6.17	-67.39
O=C([O-])COCCOCCNC(=O)[C@@H]1C[NH2+]C[C@H]1CC(F)(F)F	REAL300008430109	0	44	0.0	-77.01	367.93	3.16	-73.85
[NH3+]CCC1=CC(C(=O)NCCOCCOCC(=O)[O-])=NO1	REAL300008430115	0	40	0.0	-92.61	347.30	0.77	-91.84
O=C([O-])COCCOCCNC(=O)CC12CCCCC1[NH2+]CCC2	REAL300008430122	0	54	0.0	-78.75	390.86	5.02	-73.73
[NH3+][C@H](CC(=O)NCCOCCOCC(=O)[O-])C1=CC=CN=C1	REAL300008430123	0	43	0.0	-71.84	358.45	1.66	-70.18
CC1(C)C[NH2+]CCC1CC(=O)NCCOCCOCC(=O)[O-]	REAL300008430129	0	50	0.0	-78.27	375.61	3.87	-74.40
[NH3+]CC12C3C4C1C1C2C3C41C(=O)NCCOCCOCC(=O)[O-]	REAL300008430130	0	45	0.0	-94.80	366.81	3.72	-91.08
O=C([O-])COCCOCCNC(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL300008430140	0	43	0.0	-66.12	341.83	0.78	-65.34
COC1=CC(C(=O)NCCOCCOCC(=O)[O-])=CC=C1C[NH3+]	REAL300008430143	0	45	0.0	-88.11	374.60	1.90	-86.21
CC1(C)C[NH2+]CC(C(=O)NCCOCCOCC(=O)[O-])O1	REAL300008430157	0	45	0.0	-83.27	357.65	2.45	-80.82
O=C([O-])COCCOCCNC(=O)C1(C(F)F)CC[NH2+]CC1	REAL300008430158	0	44	0.0	-69.84	352.95	2.94	-66.90
O=C([O-])COCCOCCNC(=O)C1C[NH2+]CC2=NC=CN2C1	REAL300008430159	0	45	0.0	-79.03	364.65	2.92	-76.11
[NH3+]C1CCCC2C(C(=O)NCCOCCOCC(=O)[O-])C21	REAL300008430160	0	45	0.0	-79.66	346.92	2.89	-76.77
O=C([O-])COCCOCCNC(=O)C1=CSC(CC2CCC[NH2+]C2)=N1	REAL300008430180	0	50	0.0	-82.82	415.95	3.92	-78.90
CC1=C(C(=O)NCCOCCOCC(=O)[O-])SC(CC2CC[NH2+]C2)=N1	REAL300008430181	0	50	0.0	-79.41	417.50	3.93	-75.48
[NH3+]C(CC1=C2C=CC=CC2=NN1)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430182	0	47	0.0	-81.95	395.64	1.89	-80.06
O=C([O-])COCCOCCNC(=O)[C@H]1[NH2+][C@H]2C[C@@H]1C[C@@H]2O	REAL300008430183	0	43	0.0	-73.31	345.71	-0.55	-73.86
CC(C)[N@@H+]1CCC(C(=O)NCCOCCOCC(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300008430217	0	60	0.0	-78.91	455.83	6.68	-72.23
CC(C)[N@H+]1CCC(C(=O)NCCOCCOCC(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300008430217	1	60	0.0	-78.58	448.64	6.19	-72.39
O=C([O-])COCCOCCNC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300008430221	0	57	0.0	-71.90	445.63	8.87	-63.03
CC1C[N@H+](CC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)CCO1	REAL300008430222	1	55	0.0	-84.41	431.43	6.60	-77.81
CC1C[N@@H+](CC2=CC=C(C(=O)NCCOCCOCC(=O)[O-])C=C2)CCO1	REAL300008430222	1	55	0.0	-84.55	431.49	6.60	-77.95
[NH3+]CCCCC(CC(F)(F)F)C(=O)NCCOCCOCC(=O)[O-]	REAL300008430229	0	49	0.0	-92.80	399.47	3.31	-89.49
O=C([O-])COCCOCCNC(=O)C1C[NH2+]C2(C1)CCOCC2	REAL300008430236	0	49	0.0	-82.87	380.92	2.40	-80.47
CC1(C)COC(C(=O)NCCOCCOCC(=O)[O-])C[NH2+]1	REAL300008430237	0	45	0.0	-84.89	359.05	2.35	-82.54
[NH3+]C1CC2(C1)CC1(CC(C(=O)NCCOCCOCC(=O)[O-])C1)C2	REAL300008430238	0	52	0.0	-91.44	413.85	4.46	-86.98
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C12CC3CC(CC(C3)C1)C2	REAL300008430249	0	55	0.0	-88.11	398.89	4.94	-83.17
[NH3+]C[C@]1(C(=O)NCCOCCOCC(=O)[O-])C[C@@H]1C(F)(F)F	REAL300008430255	0	41	0.0	-74.47	346.14	2.81	-71.66
O=C([O-])COCCOCCNC(=O)C1CC2CC1C[NH2+]C2	REAL300008430256	0	45	0.0	-87.25	347.60	3.45	-83.80
O=C([O-])COCCOCCNC(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL300008430257	0	44	0.0	-74.10	356.53	2.74	-71.36
COC1=CC=C(CC([NH3+])C(=O)NCCOCCOCC(=O)[O-])C=C1OC	REAL300008430262	0	52	0.0	-80.00	425.92	2.50	-77.50
COC1=CC=C(C([NH3+])CC(=O)NCCOCCOCC(=O)[O-])C=N1	REAL300008430263	0	47	0.0	-79.30	390.65	0.14	-79.16
N#CC1=CC=CC(CC([NH3+])C(=O)NCCOCCOCC(=O)[O-])=C1	REAL300008430264	0	45	0.0	-81.74	388.00	3.72	-78.02
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)NCCOCCOCC(=O)[O-]	REAL300008430265	0	47	0.0	-76.28	369.26	3.25	-73.03
COC(=O)C1=CC=C(C[C@H]([NH3+])C(=O)NCCOCCOCC(=O)[O-])C=C1	REAL300008430269	0	50	0.0	-82.45	421.95	3.99	-78.46
O=C([O-])COCCOCCNC(=O)C1C[NH2+]C2(CCC2)CO1	REAL300008430270	0	46	0.0	-80.45	367.99	2.89	-77.56
[NH3+]CC1=C(F)C=CC=C1C(=O)NCCOCCOCC(=O)[O-]	REAL300008430271	0	41	0.0	-67.69	343.58	2.69	-65.00
O=C([O-])COCCOCCNC(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL300008430275	0	44	0.0	-73.07	359.81	0.46	-72.61
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)NCCOCCOCC(=O)[O-])C2	REAL300008430276	0	45	0.0	-76.71	352.60	2.43	-74.28
[NH3+][C@]1(C(=O)NCCOCCOCC(=O)[O-])C[C@H]1C1=CC=CC=C1	REAL300008430277	0	45	0.0	-87.30	368.70	3.91	-83.39
[NH3+]C1(C(=O)NCCOCCOCC(=O)[O-])C2CC3CC(C2)CC1C3	REAL300008430316	0	52	0.0	-76.95	375.26	3.84	-73.11
C[NH+](C)[C@H]1CC[C@@H](C(=O)NCCOCCOCC(=O)[O-])CC1	REAL300008430319	0	50	0.0	-62.05	378.22	5.63	-56.42
CC(C)(C)C1CCC(C(=O)NCCOCCOCC(=O)[O-])[NH2+]C1	REAL300008430325	0	53	0.0	-77.34	391.17	4.30	-73.04
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CCCOC1	REAL300008430326	0	45	0.0	-76.76	355.59	0.95	-75.81
[NH3+]CCN1CCC(C(=O)NCCOCCOCC(=O)[O-])CC1	REAL300008430349	0	49	0.0	-86.86	385.17	0.38	-86.48
CS(=O)(=O)[C@H]1C[NH2+][C@H](C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430378	0	44	0.0	-87.86	373.63	-0.90	-88.76
[NH3+]CC12CCC(C(=O)NCCOCCOCC(=O)[O-])(CO1)C2	REAL300008430380	0	46	0.0	-88.72	369.77	0.63	-88.09
COC1CC[NH2+]C(C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430381	0	45	0.0	-66.83	362.02	1.61	-65.22
CCO[C@H]1C[NH2+][C@H](C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430382	0	45	0.0	-73.79	367.43	1.67	-72.12
[NH3+]C(C(=O)NCCOCCOCC(=O)[O-])C1CC2CC2C1	REAL300008430383	0	45	0.0	-75.23	357.88	3.05	-72.18
[NH3+]CCN1C=C(C(=O)NCCOCCOCC(=O)[O-])C=N1	REAL300008430384	0	41	0.0	-91.45	351.72	0.51	-90.94
O=C([O-])COCCOCCNC(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL300008430395	0	45	0.0	-84.82	366.21	1.36	-83.46
CC(C)C[N@@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430406	0	53	0.0	-66.29	400.83	6.84	-59.45
CC(C)C[N@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430406	1	53	0.0	-66.29	400.83	6.84	-59.45
CC[N@@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430407	0	47	0.0	-71.65	368.17	5.22	-66.43
CC[N@H+]1CCCC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430407	1	47	0.0	-71.65	368.17	5.22	-66.43
O=C([O-])COCCOCCNC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300008430419	0	57	0.0	-75.76	449.59	9.00	-66.76
O=C([O-])COCCOCCNC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300008430419	1	57	0.0	-75.76	449.59	9.00	-66.76
C[N@@H+]1CCCC(C(C)(C)C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430423	0	53	0.0	-75.92	395.92	6.06	-69.86
C[N@H+]1CCCC(C(C)(C)C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430423	1	53	0.0	-75.92	395.92	6.06	-69.86
CN(C)C1C[NH2+]CC(C(=O)NCCOCCOCC(=O)[O-])C1	REAL300008430429	0	49	0.0	-82.14	374.34	0.86	-81.28
O=C([O-])COCCOCCNC(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300008430430	0	46	0.0	-69.24	363.98	6.27	-62.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(N2CC(=O)NC2=O)CC1	REAL300008430441	0	42	0.0	-63.68	329.74	0.82	-62.86
CC(C)(CC1=CNC2=C(Br)C=CC=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008430445	0	46	0.0	-62.19	375.01	5.32	-56.87
CC(C)(CC1=CNC2=C(Br)C=CC=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008430446	0	43	0.0	-34.35	352.60	4.71	-29.64
CN1N=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C2=C1C[NH2+]CC2	REAL300008430447	0	41	0.0	-91.59	323.17	1.09	-90.50
CN1N=C(NC(=O)C2(C(=O)[O-])CNCCO2)C2=C1C[NH2+]CC2	REAL300008430447	1	41	0.0	-91.59	323.17	1.09	-90.50
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCC2=CC(Br)=CC=C2C1	REAL300008430449	0	43	0.0	-60.70	349.91	7.20	-53.50
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1CCC2=CC(Br)=CC=C2C1	REAL300008430450	0	40	0.0	-32.85	330.97	6.74	-26.11
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1CCOC2=CC=C(Br)C=C21	REAL300008430452	0	41	0.0	-63.46	346.85	4.23	-59.23
[NH3+][C@@H](CC(=O)NCC1CCOC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300008430453	0	38	0.0	-34.49	324.48	3.64	-30.85
CC1CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCS1(=O)=O	REAL300008430455	0	42	0.0	-72.30	331.99	0.11	-72.19
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C(F)(F)F)CCCCC1	REAL300008430458	0	42	0.0	-61.17	322.75	4.39	-56.78
CN1C=NC2=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C2C1=O	REAL300008430463	0	38	0.0	-71.23	318.11	3.71	-67.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(CN2C=C(Br)C=N2)CC1	REAL300008430468	0	43	0.0	-59.30	356.34	5.44	-53.86
[NH3+][C@@H](CC(=O)N1CCC(CN2C=C(Br)C=N2)CC1)C(=O)[O-]	REAL300008430469	0	40	0.0	-33.19	337.01	5.01	-28.18
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1[C@H](OCC2=CC=CC=C2)[C@@H]2CCC[C@@H]21	REAL300008430471	0	51	0.0	-59.55	391.55	7.50	-52.05
[NH3+][C@@H](CC(=O)N[C@@H]1[C@H](OCC2=CC=CC=C2)[C@@H]2CCC[C@@H]21)C(=O)[O-]	REAL300008430472	0	48	0.0	-31.56	364.22	6.87	-24.69
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CS2)CCOCC1	REAL300008430475	0	44	0.0	-59.35	349.75	3.49	-55.86
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CS2)CCOCC1)C(=O)[O-]	REAL300008430476	0	41	0.0	-32.24	326.99	2.89	-29.35
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=CC=C2F)=C1	REAL300008430479	0	39	0.0	-62.11	340.73	4.33	-57.78
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=CC=C2F)=C1)C(=O)[O-]	REAL300008430480	0	36	0.0	-36.14	318.49	3.71	-32.43
O=C([O-])C1(C(=O)NCC2CC[NH2+]CCC2(F)F)C[NH2+]CCO1	REAL300008430482	0	43	0.0	-78.08	320.35	0.82	-77.26
O=C([O-])C1(C(=O)NCC2CC[NH2+]CCC2(F)F)CNCCO1	REAL300008430482	1	43	0.0	-78.08	320.35	0.82	-77.26
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Cl)=CC=C1NC1=CC=CC=C1	REAL300008430485	0	42	0.0	-63.68	354.61	6.14	-57.54
[NH3+][C@@H](CC(=O)NC1=CC(Cl)=CC=C1NC1=CC=CC=C1)C(=O)[O-]	REAL300008430486	0	39	0.0	-33.78	332.19	5.50	-28.28
CN1C2=C(CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C2=CC=C(Cl)C(F)=C21	REAL300008430489	0	44	0.0	-65.47	362.03	7.32	-58.15
CN1C2=C(CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C2=CC=C(Cl)C(F)=C21	REAL300008430490	0	41	0.0	-36.50	344.97	6.95	-29.55
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=C(Cl)C=CC=C1Cl	REAL300008430491	0	40	0.0	-56.80	334.04	7.26	-49.54
[NH3+][C@@H](CC(=O)N1CCCC1C1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300008430492	0	37	0.0	-31.36	315.09	6.79	-24.57
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCOC1=CC=CC=C1OCC(F)(F)F	REAL300008430495	0	44	0.0	-68.16	378.29	4.03	-64.13
[NH3+][C@@H](CC(=O)NCCOC1=CC=CC=C1OCC(F)(F)F)C(=O)[O-]	REAL300008430496	0	41	0.0	-38.04	355.90	3.43	-34.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC=C2F)CCCC1	REAL300008430503	0	46	0.0	-58.80	352.00	6.81	-51.99
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CC=C2F)CCCC1)C(=O)[O-]	REAL300008430504	0	43	0.0	-32.96	328.97	6.30	-26.66
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=C(F)C=C2)=C1	REAL300008430507	0	39	0.0	-61.03	339.08	4.28	-56.75
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=C(F)C=C2)=C1)C(=O)[O-]	REAL300008430508	0	36	0.0	-34.63	316.85	3.66	-30.97
COC1=CC(OC(C)C)=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008430510	0	44	0.0	-61.35	349.96	3.34	-58.01
NC(=O)CNC(=O)C1=NNC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008430512	0	38	0.0	-66.70	323.76	-5.07	-71.77
NC(=O)CNC(=O)C1=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=NN1	REAL300008430512	1	38	0.0	-66.70	323.76	-5.07	-71.77
COC1=CC=C2C(=C1Br)CCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008430514	0	41	0.0	-63.44	333.02	5.42	-58.02
COC1=CC=C2C(=C1Br)CCCN2C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008430515	0	38	0.0	-33.89	312.93	4.84	-29.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2=CC=C(F)C(Br)=C2)CC1	REAL300008430516	0	37	0.0	-62.74	327.87	5.03	-57.71
[NH3+][C@@H](CC(=O)NC1(C2=CC=C(F)C(Br)=C2)CC1)C(=O)[O-]	REAL300008430517	0	34	0.0	-34.07	306.61	4.73	-29.34
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC=C(Br)C=C2CC1	REAL300008430520	0	40	0.0	-61.47	326.88	6.45	-55.02
[NH3+][C@@H](CC(=O)N1CCC2=CC=C(Br)C=C2CC1)C(=O)[O-]	REAL300008430521	0	37	0.0	-32.27	307.78	6.07	-26.20
CCCC(=O)NC1=CC=CC=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008430523	0	43	0.0	-68.52	347.00	3.82	-64.70
CS(=O)(=NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1CC[NH2+]C1	REAL300008430525	0	39	0.0	-101.73	315.38	-1.15	-102.88
CS(=O)(=NC(=O)C1(C(=O)[O-])CNCCO1)C1CC[NH2+]C1	REAL300008430525	1	39	0.0	-101.73	315.38	-1.15	-102.88
COC1=CC(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC(OC)=C1OCC1CC1	REAL300008430526	0	55	0.0	-67.99	444.66	5.55	-62.44
COC1=CC(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])=CC(OC)=C1OCC1CC1	REAL300008430527	0	52	0.0	-40.03	422.43	4.93	-35.10
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC(F)=C2)CCOCC1	REAL300008430529	0	47	0.0	-60.01	361.48	4.26	-55.75
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CC(F)=C2)CCOCC1)C(=O)[O-]	REAL300008430530	0	44	0.0	-35.02	339.06	3.65	-31.37
[NH3+][C@@H](CC(=O)NCC1(C2=CC=C(Br)C=C2)CCCCCC1)C(=O)[O-]	REAL300008430532	0	49	0.0	-31.59	368.74	6.99	-24.60
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(C2=CC=CC(Cl)=C2)=C1	REAL300008430534	0	39	0.0	-60.71	349.41	4.72	-55.99
[NH3+][C@@H](CC(=O)NCC1=NOC(C2=CC=CC(Cl)=C2)=C1)C(=O)[O-]	REAL300008430535	0	36	0.0	-33.33	327.02	4.12	-29.21
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@H](O)C1=CC=C(F)C(Br)=C1	REAL300008430538	0	37	0.0	-63.18	333.67	1.49	-61.69
[NH3+][C@@H](CC(=O)NC[C@H](O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300008430539	0	34	0.0	-36.22	311.45	0.87	-35.35
CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C1=CC=C(Cl)C=N1	REAL300008430543	0	41	0.0	-59.85	332.17	5.52	-54.33
CCOC(=O)C1(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC1	REAL300008430546	0	45	0.0	-63.75	358.93	4.24	-59.51
COC(=O)C1=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1C	REAL300008430549	0	42	0.0	-64.95	348.56	4.34	-60.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC(O)C1=CSC2=CC=CC=C21	REAL300008430554	0	40	0.0	-62.57	343.39	2.18	-60.39
[NH3+][C@@H](CC(=O)NCC(O)C1=CSC2=CC=CC=C21)C(=O)[O-]	REAL300008430555	0	37	0.0	-35.13	321.34	1.51	-33.62
COC(=O)C(CCCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC(F)(F)F	REAL300008430561	0	47	0.0	-62.35	388.23	4.72	-57.63
COC(=O)C(CCCCNC(=O)C[C@H]([NH3+])C(=O)[O-])CC(F)(F)F	REAL300008430562	0	44	0.0	-34.32	365.45	4.13	-30.19
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC(Br)=C1	REAL300008430566	0	39	0.0	-61.03	350.67	4.81	-56.22
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC(Br)=C1	REAL300008430567	0	36	0.0	-36.37	328.39	4.19	-32.18
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=C(C2=CC=CC=C2)C2=CC(F)=CC=C2O1	REAL300008430569	0	46	0.0	-62.56	391.81	7.33	-55.23
[NH3+][C@@H](CC(=O)NCC1=C(C2=CC=CC=C2)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300008430570	0	43	0.0	-34.11	369.42	6.73	-27.38
CCOC(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008430577	0	46	0.0	-57.13	350.30	5.44	-51.69
CCCC1=NC=CN1C1CCCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL300008430582	0	55	0.0	-63.92	412.89	12.00	-51.92
CCCC1=[NH+]C=CN1C1CCCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL300008430582	1	55	0.0	-63.92	412.89	12.00	-51.92
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(CF)CC12CCOCC2	REAL300008430585	0	44	0.0	-61.79	339.00	3.01	-58.78
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CC(Cl)=CC=C1Cl	REAL300008430588	0	36	0.0	-60.34	329.69	4.83	-55.51
[NH3+][C@@H](CC(=O)NCCC1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL300008430589	0	33	0.0	-32.80	307.46	4.22	-28.58
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(CCC(F)(F)F)C1	REAL300008430592	0	42	0.0	-60.40	331.32	5.49	-54.91
O=C([O-])C1(C(=O)NCC2(C3CC[NH2+]CC3)CCOCC2)C[NH2+]CCO1	REAL300008430600	0	54	0.0	-52.44	372.22	2.09	-50.35
O=C([O-])C1(C(=O)NCC2(C3CC[NH2+]CC3)CCOCC2)CNCCO1	REAL300008430600	1	54	0.0	-52.44	372.22	2.09	-50.35
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(C2CCS(=O)(=O)C2)N=C1	REAL300008430607	0	40	0.0	-74.54	336.81	-0.62	-75.16
[NH3+][C@@H](CC(=O)NC1=CN(C2CCS(=O)(=O)C2)N=C1)C(=O)[O-]	REAL300008430608	0	37	0.0	-45.62	314.01	-1.21	-46.83
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC(C2=NOC(C3CCCC3)=N2)C1	REAL300008430611	0	49	0.0	-65.50	382.11	2.42	-63.08
[NH3+][C@@H](CC(=O)N1CCOC(C2=NOC(C3CCCC3)=N2)C1)C(=O)[O-]	REAL300008430612	0	46	0.0	-34.67	362.46	2.00	-32.67
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCNS(=O)(=O)C1CC1	REAL300008430615	0	41	0.0	-69.66	348.76	-1.18	-70.84
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(CC2=CC=CC(Cl)=C2)CCOC1	REAL300008430619	0	44	0.0	-59.16	358.45	4.34	-54.82
[NH3+][C@@H](CC(=O)NC1(CC2=CC=CC(Cl)=C2)CCOC1)C(=O)[O-]	REAL300008430620	0	41	0.0	-32.20	336.06	3.75	-28.45
N#CC1=CN(C2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)N=C1	REAL300008430623	0	38	0.0	-68.01	331.48	4.68	-63.33
COC(=O)C1(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=CC=CC=C2C1	REAL300008430625	0	43	0.0	-63.53	345.25	5.65	-57.88
COC(=O)C1(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC2=CC=CC=C2C1	REAL300008430626	0	40	0.0	-37.89	324.75	5.01	-32.88
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC(C(=O)N2CC3CCC2C3)C1	REAL300008430629	0	51	0.0	-67.87	379.62	5.70	-62.17
[NH3+][C@@H](CC(=O)N1CCCC(C(=O)N2CC3CCC2C3)C1)C(=O)[O-]	REAL300008430630	0	48	0.0	-34.43	359.57	5.27	-29.16
CC(C)OC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC(C(F)(F)F)=C1	REAL300008430633	0	43	0.0	-63.79	359.82	4.87	-58.92
CC(C)OC1=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300008430634	0	40	0.0	-33.90	337.83	4.27	-29.63
CC(C)C1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1C(F)(F)F	REAL300008430637	0	42	0.0	-63.89	344.90	5.74	-58.15
CC(C)C1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1C(F)(F)F	REAL300008430638	0	39	0.0	-35.15	322.53	5.13	-30.02
CC1=CC=C2C(CC(C)(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CNC2=C1	REAL300008430640	0	49	0.0	-61.50	374.95	5.36	-56.14
CC1=CC=C2C(CC(C)(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=CNC2=C1	REAL300008430641	0	46	0.0	-33.92	352.69	4.78	-29.14
CC(C)C1=CC=C2OCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=C1	REAL300008430643	0	44	0.0	-63.52	338.21	5.69	-57.83
CN1N=CC=C1C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN1CC1=CC=CC=C1	REAL300008430645	0	55	0.0	-64.40	422.47	5.24	-59.16
CN1N=CC=C1C1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCN1CC1=CC=CC=C1	REAL300008430646	0	52	0.0	-34.15	390.72	4.48	-29.67
CC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C(Cl)C=C1C1CC1	REAL300008430648	0	40	0.0	-61.19	332.73	6.25	-54.94
COC(=O)CN1C=CC2=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C21	REAL300008430653	0	43	0.0	-68.25	362.12	5.94	-62.31
COC(=O)CN1C=CC2=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C21	REAL300008430654	0	40	0.0	-39.51	339.89	5.32	-34.19
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC(N2C=CC=N2)=N1	REAL300008430657	0	39	0.0	-63.33	333.40	3.57	-59.76
[NH3+]C1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2=CC=CC=C21	REAL300008430664	0	41	0.0	-54.36	309.03	1.76	-52.60
[NH3+]C1CN(C(=O)C2(C(=O)[O-])CNCCO2)CC2=CC=CC=C21	REAL300008430664	1	41	0.0	-54.36	309.03	1.76	-52.60
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(F)=C1OC(F)(F)F	REAL300008430665	0	34	0.0	-61.03	307.21	3.35	-57.68
[NH3+][C@@H](CC(=O)NC1=CC=CC(F)=C1OC(F)(F)F)C(=O)[O-]	REAL300008430666	0	31	0.0	-36.06	284.27	2.73	-33.33
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC=N2)CC2(CCC2)C1	REAL300008430673	0	49	0.0	-59.18	383.66	5.76	-53.42
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CC=N2)CC2(CCC2)C1)C(=O)[O-]	REAL300008430674	0	46	0.0	-31.54	361.48	5.17	-26.37
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(CC2=CC=C(F)C=C2F)C(=O)C=C1	REAL300008430677	0	43	0.0	-68.27	369.87	5.71	-62.56
[NH3+][C@@H](CC(=O)NC1=CN(CC2=CC=C(F)C=C2F)C(=O)C=C1)C(=O)[O-]	REAL300008430678	0	40	0.0	-48.73	344.47	5.24	-43.49
O=C([O-])C1(C(=O)NCC2=CC=NC(N3CC[NH2+]CC3)=C2)C[NH2+]CCO1	REAL300008430679	0	48	0.0	-79.29	371.07	0.61	-78.68
O=C([O-])C1(C(=O)NCC2=CC=NC(N3CC[NH2+]CC3)=C2)CNCCO1	REAL300008430679	1	48	0.0	-79.29	371.07	0.61	-78.68
CC1=NC(C2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)=CO1	REAL300008430683	0	39	0.0	-65.94	328.01	2.06	-63.88
[NH3+]CC12CCC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(CC1)CO2	REAL300008430685	0	48	0.0	-80.19	350.55	-0.40	-80.59
[NH3+]CC12CCC(CNC(=O)C3(C(=O)[O-])CNCCO3)(CC1)CO2	REAL300008430685	1	48	0.0	-80.19	350.55	-0.40	-80.59
CCOC(=O)N1CCCC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C21	REAL300008430687	0	48	0.0	-63.12	379.00	5.16	-57.96
CCOC(=O)N1CCCC2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C21	REAL300008430688	0	45	0.0	-34.92	356.05	4.58	-30.34
CCCCS(=O)(=O)N1CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL300008430692	0	50	0.0	-67.70	399.43	1.70	-66.00
CCCCS(=O)(=O)N1CCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL300008430693	0	47	0.0	-39.79	376.65	1.11	-38.68
N#CC1=CC=C([C@H]2C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)C=C1	REAL300008430697	0	41	0.0	-65.10	342.34	5.49	-59.61
CCOC(=O)C(F)(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C	REAL300008430700	0	44	0.0	-61.50	352.53	3.80	-57.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NC(C2=CC=C(F)C=C2)=CS1	REAL300008430708	0	39	0.0	-65.43	347.22	3.96	-61.47
[NH3+][C@@H](CC(=O)NCC1=NC(C2=CC=C(F)C=C2)=CS1)C(=O)[O-]	REAL300008430709	0	36	0.0	-36.20	324.98	3.34	-32.86
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C1=CC(Cl)=CC=C1Cl)C1CC1	REAL300008430711	0	40	0.0	-59.32	348.86	6.34	-52.98
[NH3+][C@@H](CC(=O)NC(C1=CC(Cl)=CC=C1Cl)C1CC1)C(=O)[O-]	REAL300008430712	0	37	0.0	-31.94	329.06	6.56	-25.38
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN([C@@H]2COC[C@H]2O)CC1	REAL300008430715	0	44	0.0	-62.74	327.18	-2.83	-65.57
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC(CO)OC(C(F)(F)F)C1	REAL300008430718	0	38	0.0	-65.09	310.98	-0.44	-65.53
[NH3+][C@@H](CC(=O)N1CC(CO)OC(C(F)(F)F)C1)C(=O)[O-]	REAL300008430719	0	35	0.0	-34.90	291.32	-0.86	-35.76
CC1=CC=C(F)C(C2CCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1F	REAL300008430725	0	43	0.0	-58.64	342.68	7.19	-51.45
CC1=CC=C(F)C(C2CCCN2C(=O)C[C@H]([NH3+])C(=O)[O-])=C1F	REAL300008430726	0	40	0.0	-31.13	323.19	6.77	-24.36
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(CNC3=CC=CC=C32)CC1	REAL300008430729	0	46	0.0	-62.52	344.14	4.59	-57.93
[NH3+][C@@H](CC(=O)N1CCC2(CNC3=CC=CC=C32)CC1)C(=O)[O-]	REAL300008430730	0	43	0.0	-33.20	324.84	4.16	-29.04
CC1(C)CC2=CC=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C2O1	REAL300008430732	0	44	0.0	-61.49	354.94	4.35	-57.14
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCS(=O)(=O)C2(CC(CO)C2)C1	REAL300008430737	0	47	0.0	-71.59	374.43	-1.90	-73.49
[NH3+][C@@H](CC(=O)NC1CCS(=O)(=O)C2(CC(CO)C2)C1)C(=O)[O-]	REAL300008430738	0	44	0.0	-42.13	351.61	-2.66	-44.79
NC1=NC(N2CCC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)=NN1	REAL300008430744	0	45	0.0	-55.55	350.54	3.06	-52.49
NC1=NC(N2CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)=NN1	REAL300008430745	0	43	0.0	-65.02	343.37	2.52	-62.50
NC1=NNC(N2CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)=N1	REAL300008430745	1	43	0.0	-65.02	343.37	2.52	-62.50
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C(=O)CC2=CC=CC(F)=C2)CC1	REAL300008430748	0	47	0.0	-68.96	374.29	5.83	-63.13
[NH3+][C@@H](CC(=O)N1CCN(C(=O)CC2=CC=CC(F)=C2)CC1)C(=O)[O-]	REAL300008430749	0	44	0.0	-40.86	355.33	5.39	-35.47
CS(=O)(=O)C1=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCN2N=C1	REAL300008430752	0	40	0.0	-74.41	329.19	-0.58	-74.99
CS(=O)(=O)C1=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCN2N=C1	REAL300008430753	0	37	0.0	-44.35	312.16	-0.95	-45.30
CC1=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CN=C1Br	REAL300008430756	0	35	0.0	-64.77	312.28	2.42	-62.35
CC1=CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=CN=C1Br	REAL300008430757	0	32	0.0	-35.57	289.49	1.82	-33.75
CC1=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N=C(C2=CC=CC=C2)O1	REAL300008430760	0	42	0.0	-61.06	354.99	2.33	-58.73
CC1=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])N=C(C2=CC=CC=C2)O1	REAL300008430761	0	39	0.0	-34.89	332.75	1.71	-33.18
COC(=O)C1=CC=CC([C@H]2C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)=C1	REAL300008430767	0	46	0.0	-64.98	376.28	5.74	-59.24
COC(=O)C1=CC=CC([C@H]2C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C2)=C1	REAL300008430768	0	43	0.0	-37.77	354.01	5.13	-32.64
C[C@H]1C[C@H](C2=NNC(=O)N2C)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL300008430771	0	46	0.0	-72.17	353.81	3.57	-68.60
C[C@H]1C[C@H](C2=NNC(=O)N2C)CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL300008430772	0	43	0.0	-38.20	334.27	3.07	-35.13
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300008430776	0	46	0.0	-61.08	380.51	7.60	-53.48
[NH3+][C@@H](CC(=O)NCC1=CC=C(CC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300008430777	0	43	0.0	-32.79	358.12	7.00	-25.79
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCNS(=O)(=O)C(F)F	REAL300008430783	0	34	0.0	-70.03	309.55	-3.33	-73.36
CC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=CC(Br)=C(O)C=C21	REAL300008430785	0	44	0.0	-63.22	348.31	4.65	-58.57
CC1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=CC(Br)=C(O)C=C21	REAL300008430786	0	41	0.0	-34.28	328.64	4.24	-30.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(OC2=CC=CC=N2)CC1	REAL300008430788	0	43	0.0	-62.85	338.43	3.26	-59.59
CCOC(=O)CC1CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL300008430791	0	45	0.0	-65.55	346.54	5.28	-60.27
CCOC(=O)C1CC12CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL300008430794	0	46	0.0	-64.16	355.00	5.89	-58.27
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F	REAL300008430800	0	46	0.0	-59.53	344.49	5.03	-54.50
[NH3+][C@@H](CC(=O)NC[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300008430801	0	43	0.0	-32.15	322.25	4.41	-27.74
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN=C2C=C(Br)C=CN12	REAL300008430804	0	33	0.0	-67.98	299.19	5.06	-62.92
[NH3+][C@@H](CC(=O)NC1=CN=C2C=C(Br)C=CN12)C(=O)[O-]	REAL300008430805	0	30	0.0	-37.48	276.81	4.45	-33.03
O=C([O-])C1CC12CCC(C(=O)NCC1CCCC3=NC=CN31)C2	REAL300008430808	0	46	0.0	-63.99	351.28	9.15	-54.84
O=C([O-])C1CC12CCC(C(=O)NCC1CCCC3=[NH+]C=CN31)C2	REAL300008430808	1	46	0.0	-63.99	351.28	9.15	-54.84
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=CC(F)=CC(F)=C2)CC1	REAL300008430810	0	43	0.0	-60.54	342.84	6.70	-53.84
[NH3+][C@@H](CC(=O)N1CCC(C2=CC(F)=CC(F)=C2)CC1)C(=O)[O-]	REAL300008430811	0	40	0.0	-32.81	323.26	6.26	-26.55
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C(C2=CC=CC=C2)C2=CC=CC=C2)CC1	REAL300008430813	0	56	0.0	-61.00	420.57	10.41	-50.59
[NH3+][C@@H](CC(=O)N1CCC(C(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300008430814	0	53	0.0	-32.36	401.25	9.98	-22.38
CCOC(=O)C1=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=NN1C	REAL300008430816	0	46	0.0	-65.60	362.83	4.41	-61.19
CCOC(=O)C1=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=NN1C	REAL300008430817	0	43	0.0	-36.03	346.12	4.08	-31.95
COC(=O)C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC(C)(C)O1	REAL300008430820	0	43	0.0	-62.88	336.16	3.68	-59.20
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(Br)=CC(Cl)=C1F	REAL300008430823	0	33	0.0	-62.64	320.78	4.27	-58.37
[NH3+][C@@H](CC(=O)NCC1=CC(Br)=CC(Cl)=C1F)C(=O)[O-]	REAL300008430824	0	30	0.0	-31.63	298.47	3.66	-27.97
CCCN(CC1=CC(F)=CC=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008430827	0	42	0.0	-57.62	338.44	6.66	-50.96
CCCN(CC1=CC(F)=CC=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008430828	0	39	0.0	-33.50	316.74	6.23	-27.27
CC1=CC(C(F)F)=NC(C2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCC2)=N1	REAL300008430830	0	47	0.0	-63.42	377.61	5.24	-58.18
CC1=CC(C(F)F)=NC(C2(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCCC2)=N1	REAL300008430831	0	44	0.0	-28.98	347.29	4.86	-24.12
CC1(C2=NC(C3=NC=CC=N3)=NO2)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL300008430834	0	46	0.0	-73.00	377.11	2.16	-70.84
CC1(C2=NC(C3=NC=CC=N3)=NO2)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL300008430835	0	43	0.0	-42.72	357.62	1.73	-40.99
COC(=O)C1(C(F)F)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL300008430840	0	42	0.0	-64.57	330.26	4.22	-60.35
COC(=O)C1(C(F)F)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL300008430841	0	39	0.0	-38.31	310.66	3.82	-34.49
CC(F)(F)C1=CC=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=N1	REAL300008430844	0	38	0.0	-60.87	326.83	3.06	-57.81
COC1=CC=CC(CC2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)=C1	REAL300008430848	0	44	0.0	-59.38	359.78	4.61	-54.77
C[NH+](C)[C@H]1CCCCN(C(=O)C2CCC3(CC3C(=O)[O-])C2)C1	REAL300008430850	0	50	0.0	-74.48	354.26	9.97	-64.51
COC1=C2NC=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=C1	REAL300008430852	0	44	0.0	-64.27	360.65	3.24	-61.03
COC1=C2NC=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=C1	REAL300008430853	0	41	0.0	-36.30	338.27	2.64	-33.66
CC1(C)C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]1OCC1=CC=CC=C1	REAL300008430856	0	50	0.0	-61.82	397.03	5.99	-55.83
CC1(C)C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])[C@H]1OCC1=CC=CC=C1	REAL300008430857	0	47	0.0	-32.38	374.68	5.39	-26.99
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=CC=C(Br)C=C2F)CC1	REAL300008430863	0	43	0.0	-58.57	356.11	7.22	-51.35
[NH3+][C@@H](CC(=O)N1CCC(C2=CC=C(Br)C=C2F)CC1)C(=O)[O-]	REAL300008430864	0	40	0.0	-32.08	336.96	6.77	-25.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(N2C(=O)CNC2=O)C=C1	REAL300008430868	0	39	0.0	-70.62	322.32	1.01	-69.61
[NH3+][C@@H](CC(=O)NC1=CC=C(N2C(=O)CNC2=O)C=C1)C(=O)[O-]	REAL300008430869	0	36	0.0	-40.61	299.93	0.40	-40.21
COC(=O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL300008430872	0	53	0.0	-62.47	387.94	5.54	-56.93
COC(=O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL300008430873	0	50	0.0	-36.53	368.92	5.10	-31.43
CC1=CC(=O)OC2=CC(OCC3CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC3)=CC=C12	REAL300008430877	0	52	0.0	-42.29	408.87	8.01	-34.28
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C2CNS(=O)(=O)C2=C1	REAL300008430881	0	36	0.0	-70.37	310.33	-1.57	-71.94
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC=C1C1=CC=CN=C1	REAL300008430884	0	42	0.0	-62.87	347.46	4.79	-58.08
CC1(C)NC(=O)OC12CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL300008430890	0	45	0.0	-61.97	332.95	1.12	-60.85
CCN1N=CC=C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(OC)C=C1	REAL300008430901	0	50	0.0	-62.08	371.44	5.07	-57.01
CCN1N=CC=C1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(OC)C=C1	REAL300008430902	0	47	0.0	-36.82	354.17	4.51	-32.31
CN1C=C([C@@H]2C[C@H]2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2CC2)C=N1	REAL300008430907	0	47	0.0	-58.65	370.31	6.52	-52.13
CN1C=C([C@@H]2C[C@H]2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2CC2)C=N1	REAL300008430908	0	44	0.0	-37.57	351.03	6.06	-31.51
CN1C=C(Br)C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=O	REAL300008430916	0	33	0.0	-69.42	299.83	3.23	-66.19
CN1C=C(Br)C=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=O	REAL300008430917	0	30	0.0	-39.72	277.59	2.55	-37.17
C[C@@H]1C[C@H](C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@@H+]1C	REAL300009700068	0	40	0.0	-82.80	324.45	7.85	-74.95
C[C@@H]1C[C@H](C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@H+]1C	REAL300009700068	1	40	0.0	-81.80	331.78	8.25	-73.55
C[NH+](C)CCC1=CC=CC(C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300009700246	0	43	0.0	-80.04	371.05	10.42	-69.62
C[NH+](C)[C@H]1C[C@H](C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300009700417	0	37	0.0	-78.17	320.37	7.83	-70.34
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300009700425	0	43	0.0	-62.96	342.92	8.79	-54.17
CN1CCCC1C(=O)NC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300009700482	0	34	0.0	-69.55	296.40	7.05	-62.50
C[N@@H+]1CCCC1C(=O)NC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300009700482	1	34	0.0	-70.50	296.75	7.16	-63.34
C[N@H+]1CCCC1C(=O)NC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300009700482	1	34	0.0	-70.50	296.75	7.16	-63.34
CC(C)C[N@@H+]1CCCC(C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300009700484	0	46	0.0	-75.93	372.02	9.83	-66.10
CC(C)C[N@H+]1CCCC(C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300009700484	1	46	0.0	-75.93	372.02	9.83	-66.10
CC[N@@H+]1CCCC(C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300009700485	0	40	0.0	-66.72	326.47	8.55	-58.17
CC[N@H+]1CCCC(C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300009700485	1	40	0.0	-66.72	326.47	8.55	-58.17
C[N@@H+]1CCCC(C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300009700493	0	37	0.0	-75.30	315.03	7.70	-67.60
C[N@H+]1CCCC(C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300009700493	1	37	0.0	-75.30	315.03	7.70	-67.60
C[N@@H+]1CCCC(C(C)(C)C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300009700500	0	46	0.0	-73.43	360.72	9.21	-64.22
C[N@H+]1CCCC(C(C)(C)C(=O)NC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300009700500	1	46	0.0	-73.43	360.72	9.21	-64.22
O=C([O-])C1=CC(Br)=CC(NC(=O)C23CC(C2)CN3C2CC2)=C1	REAL300009700505	0	39	0.0	-73.28	327.75	8.68	-64.60
O=C([O-])C1=CC(Br)=CC(NC(=O)C23CC(C2)C[N@@H+]3C2CC2)=C1	REAL300009700505	1	39	0.0	-77.76	327.69	9.23	-68.53
O=C([O-])C1=CC(Br)=CC(NC(=O)C23CC(C2)C[N@H+]3C2CC2)=C1	REAL300009700505	1	39	0.0	-77.76	327.69	9.23	-68.53
CN1C=CN=C1C[NH+]1CCC(C(=O)NC(CCC#N)C(=O)[O-])CC1	REAL300009871272	1	47	0.0	-81.30	374.78	7.82	-73.48
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC(CCC#N)C(=O)[O-])=C1	REAL300009871364	0	50	0.0	-77.51	411.90	11.52	-65.99
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC(CCC#N)C(=O)[O-])=C1	REAL300009871364	1	50	0.0	-77.55	411.31	11.51	-66.04
CC1(C(=O)NC(CCC#N)C(=O)[O-])CC[NH+](CC2=CC=CC=C2)CC1	REAL300009871365	0	50	0.0	-55.32	388.93	10.03	-45.29
N#CCCC(NC(=O)CC[NH+]1CCN(C(=O)C2CCCO2)CC1)C(=O)[O-]	REAL300009871623	1	52	0.0	-83.82	408.54	6.81	-77.01
CC1=C(C(=O)NC(CCC#N)C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300009871760	1	38	0.0	-79.17	330.61	6.28	-72.89