CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC[C@H]1C[C@H]1C(=O)[O-]	REAL300008000411	0	47	0.0	-65.20	377.12	4.64	-60.56
C[NH+](C)CC1=CC=C(S(=O)(=O)NC[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300008000415	0	41	0.0	-73.57	343.21	5.53	-68.04
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC[C@H](F)C(=O)[O-]	REAL300008002367	0	43	0.0	-76.15	358.82	3.52	-72.63
C[NH+](C)CC1=CC=C(S(=O)(=O)NC[C@H](F)C(=O)[O-])C=C1	REAL300008002370	0	37	0.0	-72.82	320.71	4.24	-68.58
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300008004738	0	50	0.0	-79.28	398.82	5.37	-73.91
C[NH+](C)CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300008004742	0	44	0.0	-74.19	361.65	6.10	-68.09
COC[C@H](NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300008006268	0	47	0.0	-67.59	384.29	2.62	-64.97
COC[C@H](NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008006272	0	41	0.0	-61.53	344.61	3.30	-58.23
CC[C@H](NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300008006780	0	46	0.0	-66.41	372.64	4.27	-62.14
CC[C@H](NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008006783	0	40	0.0	-59.20	332.41	4.94	-54.26
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCC(C)(C)CC(=O)[O-]	REAL300008011791	0	52	0.0	-77.60	400.03	5.24	-72.36
C[NH+](C)CC1=CC=C(S(=O)(=O)NCC(C)(C)CC(=O)[O-])C=C1	REAL300008011795	0	46	0.0	-76.37	362.00	5.96	-70.41
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC[C@@H]1C(=O)[O-]	REAL300008020351	0	47	0.0	-58.09	361.75	5.14	-52.95
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])C=C1	REAL300008020355	0	41	0.0	-89.79	333.70	6.90	-82.89
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@H]1CC[C@H]1C(=O)[O-]	REAL300008021526	0	47	0.0	-75.79	375.21	4.73	-71.06
C[NH+](C)CC1=CC=C(S(=O)(=O)N[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300008021530	0	41	0.0	-68.44	339.07	5.48	-62.96
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C	REAL300008022565	0	49	0.0	-85.89	387.10	4.66	-81.23
CC(C)[C@@H](NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008022569	0	43	0.0	-83.87	345.23	5.38	-78.49
CCCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C	REAL300008032862	0	52	0.0	-60.66	395.22	6.28	-54.38
CCCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008032866	0	46	0.0	-65.28	365.75	7.23	-58.05
CCN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C	REAL300008035985	0	50	0.0	-73.34	394.00	6.57	-66.77
CCN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008035989	0	44	0.0	-90.57	349.53	6.78	-83.79
CCC[C@@H](NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300008038389	0	49	0.0	-85.13	391.02	4.90	-80.23
CCC[C@@H](NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008038393	0	43	0.0	-84.61	355.35	5.68	-78.93
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038876	0	42	0.0	-70.03	339.94	5.97	-64.06
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038876	1	42	0.0	-72.91	338.66	6.15	-66.76
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038877	0	42	0.0	-79.36	340.08	5.98	-73.38
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038877	1	42	0.0	-75.48	339.26	5.95	-69.53
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038878	0	45	0.0	-85.70	347.23	6.46	-79.24
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038878	1	45	0.0	-85.59	346.02	6.40	-79.19
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038879	0	46	0.0	-81.35	362.18	5.77	-75.58
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038879	1	46	0.0	-78.95	365.81	5.79	-73.16
CC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038880	0	45	0.0	-67.65	356.88	6.48	-61.17
CC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038880	1	45	0.0	-79.64	355.61	6.46	-73.18
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])SC=C3)C[C@]2(C)C1	REAL300008038881	0	39	0.0	-94.30	321.27	5.55	-88.75
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])SC=C3)C[C@]2(C)C1	REAL300008038881	1	39	0.0	-94.46	322.10	5.56	-88.90
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038882	0	42	0.0	-79.36	340.08	5.98	-73.38
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038882	1	42	0.0	-75.48	339.26	5.95	-69.53
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038883	0	42	0.0	-70.03	339.94	5.97	-64.06
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038883	1	42	0.0	-72.91	338.66	6.15	-66.76
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038884	0	42	0.0	-101.25	327.08	7.01	-94.24
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038884	1	42	0.0	-101.14	330.06	7.03	-94.11
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CNC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038885	0	40	0.0	-76.21	327.13	3.70	-72.51
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CNC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038885	1	40	0.0	-78.09	327.30	3.63	-74.46
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CN(CC(=O)[O-])N=C3)C[C@]2(C)C1	REAL300008038886	0	42	0.0	-75.42	344.48	4.09	-71.33
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CN(CC(=O)[O-])N=C3)C[C@]2(C)C1	REAL300008038886	1	42	0.0	-70.24	343.14	4.30	-65.94
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])S3)C[C@]2(C)C1	REAL300008038887	0	39	0.0	-71.95	331.12	5.09	-66.86
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])S3)C[C@]2(C)C1	REAL300008038887	1	39	0.0	-76.66	331.03	5.05	-71.61
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038888	0	39	0.0	-82.87	317.12	2.92	-79.95
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038888	1	39	0.0	-71.85	315.88	3.03	-68.82
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)N3CCCC(C(=O)[O-])C3)C[C@]2(C)C1	REAL300008038889	0	47	0.0	-70.06	357.54	5.10	-64.96
C[N@H+]1C[C@@H]2CN(S(=O)(=O)N3CCCC(C(=O)[O-])C3)C[C@]2(C)C1	REAL300008038889	1	47	0.0	-66.15	356.35	5.29	-60.86
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)N3CCC(C(=O)[O-])CC3)C[C@]2(C)C1	REAL300008038890	0	47	0.0	-75.82	356.40	5.14	-70.68
C[N@H+]1C[C@@H]2CN(S(=O)(=O)N3CCC(C(=O)[O-])CC3)C[C@]2(C)C1	REAL300008038890	1	47	0.0	-77.18	356.26	5.09	-72.09
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038891	0	42	0.0	-101.25	327.08	7.01	-94.24
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038891	1	42	0.0	-101.14	330.06	7.03	-94.11
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(Cl)=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038892	0	42	0.0	-89.60	347.41	7.65	-81.95
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(Cl)=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038892	1	42	0.0	-83.80	345.51	7.46	-76.34
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)C[C@]2(C)C1	REAL300008038893	0	39	0.0	-76.21	323.33	4.34	-71.87
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)C[C@]2(C)C1	REAL300008038893	1	39	0.0	-73.26	321.04	4.18	-69.08
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)O1	REAL300008038894	0	42	0.0	-72.11	341.85	4.78	-67.33
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)O1	REAL300008038894	1	42	0.0	-68.99	341.73	4.74	-64.25
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)N3CCCC3C(=O)[O-])C[C@]2(C)C1	REAL300008038895	0	44	0.0	-77.42	340.68	4.99	-72.43
C[N@H+]1C[C@@H]2CN(S(=O)(=O)N3CCCC3C(=O)[O-])C[C@]2(C)C1	REAL300008038895	1	44	0.0	-90.00	340.63	5.00	-85.00
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)CC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038896	0	45	0.0	-86.65	363.75	6.71	-79.94
C[N@H+]1C[C@@H]2CN(S(=O)(=O)CC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038896	1	45	0.0	-86.67	362.61	6.65	-80.02
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)N3CCC(C(=O)[O-])CC3)C[C@]2(C)C1	REAL300008038897	0	47	0.0	-75.82	356.40	5.14	-70.68
C[N@H+]1C[C@@H]2CN(S(=O)(=O)N3CCC(C(=O)[O-])CC3)C[C@]2(C)C1	REAL300008038897	1	47	0.0	-77.18	356.26	5.09	-72.09
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)CC3=CC=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038898	0	45	0.0	-89.25	364.61	6.67	-82.58
C[N@H+]1C[C@@H]2CN(S(=O)(=O)CC3=CC=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038898	1	45	0.0	-86.23	363.53	6.68	-79.55
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)C[C@]2(C)C1	REAL300008038899	0	39	0.0	-76.21	323.33	4.34	-71.87
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)C[C@]2(C)C1	REAL300008038899	1	39	0.0	-73.26	321.04	4.18	-69.08
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(OCC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038900	0	46	0.0	-71.98	371.03	6.24	-65.74
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(OCC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038900	1	46	0.0	-77.51	369.86	6.19	-71.32
COC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038901	0	46	0.0	-72.24	373.97	6.98	-65.26
COC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038901	1	46	0.0	-58.20	374.06	7.04	-51.16
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)C[C@]2(C)C1	REAL300008038902	0	39	0.0	-72.05	332.04	4.98	-67.07
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)C[C@]2(C)C1	REAL300008038902	1	39	0.0	-78.62	327.69	4.74	-73.88
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=C1C	REAL300008038903	0	48	0.0	-85.58	361.00	6.89	-78.69
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=C1C	REAL300008038903	1	48	0.0	-79.87	362.84	7.13	-72.74
CC1=CC=CC(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=C1C(=O)[O-]	REAL300008038904	0	45	0.0	-105.13	352.82	6.83	-98.30
CC1=CC=CC(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=C1C(=O)[O-]	REAL300008038904	1	45	0.0	-105.39	353.06	6.90	-98.49
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=C1	REAL300008038905	0	49	0.0	-81.85	394.67	5.63	-76.22
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=C1	REAL300008038905	1	49	0.0	-79.34	393.64	5.69	-73.65
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CSC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038906	0	39	0.0	-76.57	330.26	5.02	-71.55
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CSC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038906	1	39	0.0	-78.48	330.44	4.94	-73.54
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(F)(F)F)=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038907	0	45	0.0	-85.66	367.61	8.00	-77.66
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(F)(F)F)=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038907	1	45	0.0	-85.13	366.01	7.91	-77.22
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038908	0	45	0.0	-71.94	340.44	6.29	-65.65
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038908	1	45	0.0	-75.67	340.89	6.28	-69.39
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])SC4=CC=CC=C43)C[C@]2(C)C1	REAL300008038909	0	45	0.0	-75.28	362.61	8.01	-67.27
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])SC4=CC=CC=C43)C[C@]2(C)C1	REAL300008038909	1	45	0.0	-75.57	361.28	7.94	-67.63
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(CC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038910	0	45	0.0	-74.07	362.13	6.73	-67.34
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(CC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038910	1	45	0.0	-78.22	360.95	6.68	-71.54
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C1[N+](=O)[O-]	REAL300008038911	0	47	0.0	-69.13	376.82	7.00	-62.13
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C1[N+](=O)[O-]	REAL300008038911	1	47	0.0	-64.49	376.82	7.20	-57.29
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CO3)C[C@]2(C)C1	REAL300008038912	0	39	0.0	-68.91	324.94	4.07	-64.84
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CO3)C[C@]2(C)C1	REAL300008038912	1	39	0.0	-68.65	323.74	4.02	-64.63
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038913	0	45	0.0	-72.19	362.25	6.74	-65.45
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038913	1	45	0.0	-76.43	360.92	6.67	-69.76
CC1=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C(C(=O)[O-])O1	REAL300008038914	0	42	0.0	-78.28	336.92	4.84	-73.44
CC1=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C(C(=O)[O-])O1	REAL300008038914	1	42	0.0	-83.71	337.94	4.87	-78.84
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CN=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038915	0	41	0.0	-66.85	335.11	4.16	-62.69
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CN=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038915	1	41	0.0	-74.58	333.94	4.11	-70.47
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CSN=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038916	0	38	0.0	-92.98	319.69	4.13	-88.85
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CSN=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038916	1	38	0.0	-92.85	318.59	4.07	-88.78
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])N=CS3)C[C@]2(C)C1	REAL300008038917	0	38	0.0	-73.68	315.52	3.50	-70.18
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])N=CS3)C[C@]2(C)C1	REAL300008038917	1	38	0.0	-73.35	314.54	3.45	-69.90
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CN=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038918	0	41	0.0	-104.70	323.73	5.10	-99.60
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CN=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038918	1	41	0.0	-105.69	328.70	5.32	-100.37
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)CCCCCC(=O)[O-])C[C@]2(C)C1	REAL300008038919	0	47	0.0	-80.02	368.95	6.15	-73.87
C[N@H+]1C[C@@H]2CN(S(=O)(=O)CCCCCC(=O)[O-])C[C@]2(C)C1	REAL300008038919	1	47	0.0	-84.67	368.55	6.12	-78.55
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])N=C3)C[C@]2(C)C1	REAL300008038920	0	41	0.0	-80.43	335.79	4.17	-76.26
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])N=C3)C[C@]2(C)C1	REAL300008038920	1	41	0.0	-80.53	335.46	4.13	-76.40
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(Cl)=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038921	0	42	0.0	-72.73	355.30	6.48	-66.25
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(Cl)=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038921	1	42	0.0	-68.17	353.01	6.32	-61.85
COC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038922	0	46	0.0	-85.82	366.87	5.99	-79.83
COC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038922	1	46	0.0	-73.73	368.14	6.01	-67.72
CC1=CC(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=CC=C1C(=O)[O-]	REAL300008038923	0	45	0.0	-72.72	354.56	6.50	-66.22
CC1=CC(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=CC=C1C(=O)[O-]	REAL300008038923	1	45	0.0	-74.11	355.63	6.54	-67.57
CN(CCC(=O)[O-])S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038924	0	43	0.0	-64.89	337.96	4.41	-60.48
CN(CCC(=O)[O-])S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038924	1	43	0.0	-73.88	339.49	4.15	-69.73
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC4=C(C(=O)[O-])N=CC=C34)C[C@]2(C)C1	REAL300008038925	0	47	0.0	-80.48	366.39	6.04	-74.44
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC4=C(C(=O)[O-])N=CC=C34)C[C@]2(C)C1	REAL300008038925	1	47	0.0	-83.01	365.11	6.03	-76.98
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=C1	REAL300008038926	0	49	0.0	-81.85	394.67	5.63	-76.22
COCC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=C1	REAL300008038926	1	49	0.0	-79.34	393.64	5.69	-73.65
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(Cl)=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038927	0	42	0.0	-72.73	355.30	6.48	-66.25
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(Cl)=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038927	1	42	0.0	-68.17	353.01	6.32	-61.85
CC1=CSC(C(=O)[O-])=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038928	0	42	0.0	-71.92	333.40	6.16	-65.76
CC1=CSC(C(=O)[O-])=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038928	1	42	0.0	-72.32	333.02	6.11	-66.21
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038929	0	45	0.0	-82.78	359.62	6.84	-75.94
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038929	1	45	0.0	-73.93	359.88	7.02	-66.91
CC1=C(C(=O)[O-])OC2=CC=C(S(=O)(=O)N3C[C@H]4C[N@@H+](C)C[C@@]4(C)C3)C=C21	REAL300008038930	0	48	0.0	-79.00	386.75	7.32	-71.68
CC1=C(C(=O)[O-])OC2=CC=C(S(=O)(=O)N3C[C@H]4C[N@H+](C)C[C@@]4(C)C3)C=C21	REAL300008038930	1	48	0.0	-81.51	386.54	7.26	-74.25
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)CC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038931	0	45	0.0	-86.65	363.75	6.71	-79.94
C[N@H+]1C[C@@H]2CN(S(=O)(=O)CC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038931	1	45	0.0	-86.67	362.61	6.65	-80.02
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038932	0	46	0.0	-81.35	362.18	5.77	-75.58
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038932	1	46	0.0	-78.95	365.81	5.79	-73.16
CC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038933	0	45	0.0	-67.65	356.88	6.48	-61.17
CC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038933	1	45	0.0	-79.64	355.61	6.46	-73.18
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038934	0	45	0.0	-85.70	347.23	6.46	-79.24
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038934	1	45	0.0	-85.59	346.02	6.40	-79.19
COC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038935	0	46	0.0	-72.26	372.35	6.05	-66.21
COC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038935	1	46	0.0	-68.24	367.66	6.13	-62.11
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)CC3(CC(=O)[O-])CC3)C[C@]2(C)C1	REAL300008038936	0	45	0.0	-70.68	350.63	5.86	-64.82
C[N@H+]1C[C@@H]2CN(S(=O)(=O)CC3(CC(=O)[O-])CC3)C[C@]2(C)C1	REAL300008038936	1	45	0.0	-75.68	350.47	5.79	-69.89
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038937	0	45	0.0	-72.19	362.25	6.74	-65.45
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038937	1	45	0.0	-76.43	360.92	6.67	-69.76
COC1=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)SC(C(=O)[O-])=C1	REAL300008038938	0	43	0.0	-65.77	360.33	4.83	-60.94
COC1=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)SC(C(=O)[O-])=C1	REAL300008038938	1	43	0.0	-70.34	361.27	4.49	-65.85
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C4OC(C(=O)[O-])CC4=C3)C[C@]2(C)C1	REAL300008038939	0	47	0.0	-76.52	375.39	6.63	-69.89
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C4OC(C(=O)[O-])CC4=C3)C[C@]2(C)C1	REAL300008038939	1	47	0.0	-79.96	376.42	6.58	-73.38
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C(C(F)(F)F)=C3)C[C@]2(C)C1	REAL300008038940	0	45	0.0	-72.58	368.67	6.77	-65.81
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C(C(F)(F)F)=C3)C[C@]2(C)C1	REAL300008038940	1	45	0.0	-73.71	369.73	6.80	-66.91
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C4(C(=O)[O-])CC4)C=C3)C[C@]2(C)C1	REAL300008038941	0	49	0.0	-77.85	386.09	7.84	-70.01
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C4(C(=O)[O-])CC4)C=C3)C[C@]2(C)C1	REAL300008038941	1	49	0.0	-77.57	385.63	7.81	-69.76
CCC1=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C(C(=O)[O-])O1	REAL300008038942	0	45	0.0	-78.76	357.55	5.62	-73.14
CCC1=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C(C(=O)[O-])O1	REAL300008038942	1	45	0.0	-78.84	358.79	5.63	-73.21
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C([N+](=O)[O-])C=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038943	0	44	0.0	-98.40	354.82	7.61	-90.79
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C([N+](=O)[O-])C=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038943	1	44	0.0	-99.88	360.21	7.84	-92.04
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C4SC(C(=O)[O-])=CC4=C3)C[C@]2(C)C1	REAL300008038944	0	45	0.0	-80.52	377.80	7.46	-73.06
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C4SC(C(=O)[O-])=CC4=C3)C[C@]2(C)C1	REAL300008038944	1	45	0.0	-75.52	376.84	7.43	-68.09
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC([N+](=O)[O-])=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038945	0	44	0.0	-80.63	357.10	7.66	-72.97
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC([N+](=O)[O-])=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038945	1	44	0.0	-71.01	359.30	7.82	-63.19
CC1=NC=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038946	0	44	0.0	-73.91	351.51	4.69	-69.22
CC1=NC=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038946	1	44	0.0	-64.83	350.19	4.62	-60.21
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038947	0	46	0.0	-74.75	365.91	5.79	-68.96
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038947	1	46	0.0	-70.78	363.33	5.86	-64.92
COC1=CC(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=CC=C1C(=O)[O-]	REAL300008038948	0	46	0.0	-80.30	366.89	6.06	-74.24
COC1=CC(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=CC=C1C(=O)[O-]	REAL300008038948	1	46	0.0	-75.40	367.04	6.05	-69.35
COC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C(CC(=O)[O-])=C1	REAL300008038949	0	49	0.0	-81.00	376.61	6.26	-74.74
COC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C(CC(=O)[O-])=C1	REAL300008038949	1	49	0.0	-82.39	375.13	6.28	-76.11
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(CC(=O)[O-])C(F)=C3)C[C@]2(C)C1	REAL300008038950	0	45	0.0	-72.78	368.44	6.76	-66.02
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(CC(=O)[O-])C(F)=C3)C[C@]2(C)C1	REAL300008038950	1	45	0.0	-75.72	367.23	6.73	-68.99
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC(C(F)(F)F)=C3)C[C@]2(C)C1	REAL300008038951	0	45	0.0	-73.48	378.64	6.96	-66.52
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC(C(F)(F)F)=C3)C[C@]2(C)C1	REAL300008038951	1	45	0.0	-65.51	378.02	6.94	-58.57
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(C)(C)C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038952	0	51	0.0	-62.20	393.12	7.58	-54.62
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(C)(C)C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300008038952	1	51	0.0	-74.19	391.95	7.53	-66.66
CN1N=CC(C(=O)[O-])=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038953	0	42	0.0	-68.96	331.96	4.39	-64.57
CN1N=CC(C(=O)[O-])=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038953	1	42	0.0	-76.35	329.68	4.26	-72.09
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C[C@]2(C)C1	REAL300008038954	0	48	0.0	-70.91	369.84	7.85	-63.06
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C[C@]2(C)C1	REAL300008038954	1	48	0.0	-79.68	369.87	7.82	-71.86
CC1=C(C(=O)[O-])OC(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=C1	REAL300008038955	0	42	0.0	-74.60	341.58	4.92	-69.68
CC1=C(C(=O)[O-])OC(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=C1	REAL300008038955	1	42	0.0	-69.57	341.46	4.86	-64.71
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(Cl)C(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038956	0	42	0.0	-66.61	353.36	6.34	-60.27
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(Cl)C(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038956	1	42	0.0	-78.64	352.10	6.32	-72.32
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])C=CO3)C[C@]2(C)C1	REAL300008038957	0	39	0.0	-91.08	321.29	4.38	-86.70
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])C=CO3)C[C@]2(C)C1	REAL300008038957	1	39	0.0	-90.71	320.09	4.33	-86.38
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3(C(=O)[O-])CCC3)C[C@]2(C)C1	REAL300008038958	0	42	0.0	-63.32	318.84	5.29	-58.03
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3(C(=O)[O-])CCC3)C[C@]2(C)C1	REAL300008038958	1	42	0.0	-68.08	317.67	5.23	-62.85
COC1=CC=C(C(=O)[O-])C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=C1	REAL300008038959	0	46	0.0	-92.58	356.73	6.22	-86.36
COC1=CC=C(C(=O)[O-])C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=C1	REAL300008038959	1	46	0.0	-93.42	360.07	6.44	-86.98
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038960	0	39	0.0	-82.87	317.12	2.92	-79.95
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038960	1	39	0.0	-71.85	315.88	3.03	-68.82
CN1N=CC(C(=O)[O-])=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038961	0	42	0.0	-68.96	331.96	4.39	-64.57
CN1N=CC(C(=O)[O-])=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038961	1	42	0.0	-76.35	329.68	4.26	-72.09
COCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038963	0	49	0.0	-70.47	387.46	6.18	-64.29
COCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038963	1	49	0.0	-59.43	386.96	6.17	-53.26
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=N3)C[C@]2(C)C1	REAL300008038964	0	41	0.0	-72.62	334.79	4.12	-68.50
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=N3)C[C@]2(C)C1	REAL300008038964	1	41	0.0	-66.96	334.96	4.02	-62.94
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)CC3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038965	0	45	0.0	-77.58	353.33	7.11	-70.47
C[N@H+]1C[C@@H]2CN(S(=O)(=O)CC3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038965	1	45	0.0	-77.22	352.30	7.05	-70.17
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=C(Cl)O3)C[C@]2(C)C1	REAL300008038966	0	39	0.0	-65.90	339.60	4.61	-61.29
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=C(Cl)O3)C[C@]2(C)C1	REAL300008038966	1	39	0.0	-72.78	338.92	4.60	-68.18
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C4=CC=CC=C43)C[C@]2(C)C1	REAL300008038967	0	48	0.0	-78.11	369.04	7.83	-70.28
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C4=CC=CC=C43)C[C@]2(C)C1	REAL300008038967	1	48	0.0	-82.72	368.33	7.80	-74.92
CCOC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038968	0	49	0.0	-81.08	384.21	6.72	-74.36
CCOC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038968	1	49	0.0	-81.59	384.01	6.72	-74.87
COC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C(C(=O)[O-])=C1	REAL300008038969	0	46	0.0	-103.87	361.43	6.47	-97.40
COC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C(C(=O)[O-])=C1	REAL300008038969	1	46	0.0	-102.24	359.71	6.48	-95.76
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=NC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038970	0	41	0.0	-69.46	336.92	4.17	-65.29
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=NC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038970	1	41	0.0	-82.21	335.67	4.13	-78.08
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038971	0	39	0.0	-69.39	321.93	2.23	-67.16
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038971	1	39	0.0	-65.89	319.77	2.08	-63.81
CN1N=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300008038972	0	42	0.0	-67.99	338.97	3.51	-64.48
CN1N=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300008038972	1	42	0.0	-74.46	339.31	3.63	-70.83
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC4=CC=C(C(=O)[O-])C=C4C=C3)C[C@]2(C)C1	REAL300008038973	0	48	0.0	-77.05	385.84	8.22	-68.83
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC4=CC=C(C(=O)[O-])C=C4C=C3)C[C@]2(C)C1	REAL300008038973	1	48	0.0	-82.68	384.68	8.17	-74.51
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C[C@]2(C)C1	REAL300008038974	0	42	0.0	-80.70	330.41	5.11	-75.59
C[N@H+]1C[C@@H]2CN(S(=O)(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C[C@]2(C)C1	REAL300008038974	1	42	0.0	-78.82	329.69	5.05	-73.77
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C[C@]2(C)C1	REAL300008038975	0	45	0.0	-77.00	344.14	5.58	-71.42
C[N@H+]1C[C@@H]2CN(S(=O)(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C[C@]2(C)C1	REAL300008038975	1	45	0.0	-81.22	343.76	5.54	-75.68
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)S1	REAL300008038976	0	42	0.0	-64.01	350.68	5.63	-58.38
CC1=C(C(=O)[O-])C=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)S1	REAL300008038976	1	42	0.0	-76.85	350.87	5.64	-71.21
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC4=CC=CC=C4C=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038977	0	48	0.0	-107.71	377.13	9.54	-98.17
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC4=CC=CC=C4C=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038977	1	48	0.0	-97.00	374.52	9.23	-87.77
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=C3C(F)(F)F)C[C@]2(C)C1	REAL300008038978	0	45	0.0	-49.94	360.02	7.09	-42.85
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=C3C(F)(F)F)C[C@]2(C)C1	REAL300008038978	1	45	0.0	-48.10	363.45	7.23	-40.87
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC=C3CC(=O)[O-])C[C@]2(C)C1	REAL300008038979	0	45	0.0	-81.54	345.59	6.98	-74.56
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC=C3CC(=O)[O-])C[C@]2(C)C1	REAL300008038979	1	45	0.0	-80.39	347.21	6.96	-73.43
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C[C@]2(C)C1	REAL300008038980	0	42	0.0	-74.76	368.27	6.54	-68.22
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C[C@]2(C)C1	REAL300008038980	1	42	0.0	-72.55	368.52	6.76	-65.79
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=C4C=CC=CN4C(C(=O)[O-])=N3)C[C@]2(C)C1	REAL300008038981	0	45	0.0	-65.62	367.68	4.56	-61.06
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=C4C=CC=CN4C(C(=O)[O-])=N3)C[C@]2(C)C1	REAL300008038981	1	45	0.0	-86.86	365.16	4.80	-82.06
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=C4C=CC(C(=O)[O-])=CN4C=N3)C[C@]2(C)C1	REAL300008038982	0	45	0.0	-68.75	365.46	7.20	-61.55
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=C4C=CC(C(=O)[O-])=CN4C=N3)C[C@]2(C)C1	REAL300008038982	1	45	0.0	-70.36	365.86	7.19	-63.17
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C[C@@H]3C[C@H]3C(=O)[O-])C[C@]2(C)C1	REAL300008038983	0	42	0.0	-78.79	335.35	5.31	-73.48
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C[C@@H]3C[C@H]3C(=O)[O-])C[C@]2(C)C1	REAL300008038983	1	42	0.0	-85.46	336.20	5.32	-80.14
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)N3CCCCC3C(=O)[O-])C[C@]2(C)C1	REAL300008038984	0	47	0.0	-67.77	343.50	5.75	-62.02
C[N@H+]1C[C@@H]2CN(S(=O)(=O)N3CCCCC3C(=O)[O-])C[C@]2(C)C1	REAL300008038984	1	47	0.0	-76.88	340.89	5.62	-71.26
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038985	0	39	0.0	-69.39	321.93	2.23	-67.16
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300008038985	1	39	0.0	-65.89	319.77	2.08	-63.81
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)N3CCC[C@H]3C(=O)[O-])C[C@]2(C)C1	REAL300008038986	0	44	0.0	-89.85	339.44	4.97	-84.88
C[N@H+]1C[C@@H]2CN(S(=O)(=O)N3CCC[C@H]3C(=O)[O-])C[C@]2(C)C1	REAL300008038986	1	44	0.0	-61.74	327.30	4.18	-57.56
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038987	0	39	0.0	-82.87	317.12	2.92	-79.95
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=NNC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038987	1	39	0.0	-71.85	315.88	3.03	-68.82
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])SC(Cl)=C3)C[C@]2(C)C1	REAL300008038988	0	39	0.0	-54.51	334.97	5.97	-48.54
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=C(C(=O)[O-])SC(Cl)=C3)C[C@]2(C)C1	REAL300008038988	1	39	0.0	-81.16	340.85	6.23	-74.93
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)[C@H]3CC[C@H]3C(=O)[O-])C[C@]2(C)C1	REAL300008038989	0	42	0.0	-89.71	320.07	5.71	-84.00
C[N@H+]1C[C@@H]2CN(S(=O)(=O)[C@H]3CC[C@H]3C(=O)[O-])C[C@]2(C)C1	REAL300008038989	1	42	0.0	-89.79	319.26	5.68	-84.11
CC1=CC(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=CN=C1C(=O)[O-]	REAL300008038990	0	44	0.0	-80.79	352.67	4.73	-76.06
CC1=CC(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=CN=C1C(=O)[O-]	REAL300008038990	1	44	0.0	-76.80	352.23	4.75	-72.05
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC=C3CC(=O)[O-])C[C@]2(C)C1	REAL300008038991	0	45	0.0	-81.54	345.59	6.98	-74.56
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=CC=C3CC(=O)[O-])C[C@]2(C)C1	REAL300008038991	1	45	0.0	-80.39	347.21	6.96	-73.43
CCOC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038992	0	49	0.0	-86.26	388.73	6.90	-79.36
CCOC1=CC=C(S(=O)(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300008038992	1	49	0.0	-77.65	388.91	6.95	-70.70
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C4CC(C(=O)[O-])CC4=C3)C[C@]2(C)C1	REAL300008038993	0	49	0.0	-81.11	384.04	7.82	-73.29
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC=C4CC(C(=O)[O-])CC4=C3)C[C@]2(C)C1	REAL300008038993	1	49	0.0	-80.86	383.71	7.78	-73.08
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CN=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038994	0	41	0.0	-87.85	322.70	5.16	-82.69
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CN=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300008038994	1	41	0.0	-90.43	327.65	5.35	-85.08
C[N@@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC4=CC=C(C(=O)[O-])N=C4C=C3)C[C@]2(C)C1	REAL300008038995	0	47	0.0	-84.99	380.35	6.37	-78.62
C[N@H+]1C[C@@H]2CN(S(=O)(=O)C3=CC4=CC=C(C(=O)[O-])N=C4C=C3)C[C@]2(C)C1	REAL300008038995	1	47	0.0	-80.04	380.50	6.29	-73.75
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC(C(=O)[O-])C1	REAL300008043928	0	47	0.0	-69.57	374.98	5.31	-64.26
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC(C(=O)[O-])C2)C=C1	REAL300008043932	0	41	0.0	-76.71	337.52	6.04	-70.67
C=CCCC(NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300008053185	0	50	0.0	-84.70	403.86	5.47	-79.23
C=CCCC(NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008053189	0	44	0.0	-83.75	368.24	6.23	-77.52
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300008053732	0	43	0.0	-85.81	379.09	4.97	-80.84
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300008066288	0	50	0.0	-84.54	379.90	6.39	-78.15
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300008066292	0	44	0.0	-91.14	345.98	7.30	-83.84
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC(CC(=O)[O-])C1	REAL300008067470	0	50	0.0	-77.78	394.94	6.07	-71.71
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC(CC(=O)[O-])C2)C=C1	REAL300008067474	0	44	0.0	-74.84	356.44	6.71	-68.13
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@H](C(=O)[O-])C(C)C	REAL300008076573	0	49	0.0	-66.21	385.30	4.71	-61.50
CC(C)[C@H](NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008076577	0	43	0.0	-58.28	347.78	5.45	-52.83
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C	REAL300008084557	0	49	0.0	-63.62	380.18	5.73	-57.89
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008084561	0	43	0.0	-84.40	341.21	6.39	-78.01
COCCC(NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300008098542	0	50	0.0	-86.29	403.46	3.18	-83.11
COCCC(NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008098546	0	44	0.0	-85.35	367.36	3.97	-81.38
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300008102866	0	50	0.0	-66.59	400.00	5.44	-61.15
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300008102870	0	44	0.0	-86.16	355.78	6.17	-79.99
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(CC(=O)[O-])C(C)C	REAL300008114769	0	52	0.0	-58.51	390.89	5.30	-53.21
CC(C)C(CC(=O)[O-])NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008114773	0	46	0.0	-58.38	361.19	5.96	-52.42
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300008115528	0	50	0.0	-73.24	389.95	6.29	-66.95
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300008115532	0	44	0.0	-80.91	352.31	6.91	-74.00
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300008116124	0	50	0.0	-71.49	390.19	6.27	-65.22
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300008116128	0	44	0.0	-80.91	352.58	6.92	-73.99
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300008120468	0	52	0.0	-84.57	389.81	5.46	-79.11
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008120472	0	46	0.0	-85.54	352.60	6.46	-79.08
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300008132470	0	47	0.0	-61.21	375.70	5.89	-55.32
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008132474	0	41	0.0	-89.86	335.88	6.14	-83.72
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CCC1	REAL300008134538	0	50	0.0	-65.60	392.74	5.32	-60.28
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CCC2)C=C1	REAL300008134542	0	44	0.0	-85.29	353.98	5.90	-79.39
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C	REAL300008138723	0	52	0.0	-84.18	392.50	5.60	-78.58
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008138727	0	46	0.0	-75.83	371.39	6.22	-69.61
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300008140344	0	52	0.0	-59.92	397.00	5.15	-54.77
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008140348	0	46	0.0	-57.93	361.06	5.90	-52.03
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(CC(=O)[O-])CC2CCCC2)C=C1	REAL300008140926	0	53	0.0	-53.47	398.71	8.20	-45.27
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC(C)C1C(=O)[O-]	REAL300008142163	0	50	0.0	-73.72	380.98	5.62	-68.10
CC1CCN(S(=O)(=O)C2=CC=C(C[NH+](C)C)C=C2)C1C(=O)[O-]	REAL300008142167	0	44	0.0	-91.07	354.25	7.48	-83.59
C=CCC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(C)N(CC[NH+](C)C)N=C2C)C1	REAL300008142953	0	54	0.0	-84.32	425.04	7.00	-77.32
C=CCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C[NH+](C)C)C=C2)C1	REAL300008142958	0	48	0.0	-70.36	382.10	7.49	-62.87
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C	REAL300008143693	0	52	0.0	-57.52	397.35	5.44	-52.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008143697	0	46	0.0	-55.22	359.40	6.31	-48.91
C=CCC(NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300008144282	0	47	0.0	-85.03	382.82	4.64	-80.39
C=CCC(NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008144286	0	41	0.0	-84.06	346.91	5.43	-78.63
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(CC2CCCCO2)C(=O)[O-])C=C1	REAL300008144759	0	51	0.0	-61.55	406.61	6.09	-55.46
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300008156971	0	50	0.0	-80.40	395.47	5.51	-74.89
C[NH+](C)CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300008156975	0	44	0.0	-85.81	349.85	6.71	-79.10
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(C)(C(=O)[O-])C(C)C	REAL300008186685	0	52	0.0	-87.21	384.44	5.01	-82.20
CC(C)C(C)(NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008186689	0	46	0.0	-78.63	345.56	5.52	-73.11
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300008189540	0	48	0.0	-75.50	380.52	7.07	-68.43
C[NH+](C)CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300008189544	0	42	0.0	-77.68	336.16	7.26	-70.42
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300008190099	0	50	0.0	-80.40	395.47	5.51	-74.89
C[NH+](C)CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300008190103	0	44	0.0	-85.81	349.85	6.71	-79.10
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@H](CC(=O)[O-])CC(C)C	REAL300008190691	0	55	0.0	-87.89	410.76	5.87	-82.02
CC(C)C[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008190695	0	49	0.0	-53.82	370.90	6.77	-47.05
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C	REAL300008200161	0	49	0.0	-84.11	372.19	4.83	-79.28
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008200165	0	43	0.0	-85.18	336.02	5.88	-79.30
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC2CCC1C2	REAL300008200664	0	57	0.0	-89.44	431.99	6.78	-82.66
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC3CCC2C3)C=C1	REAL300008200669	0	51	0.0	-89.94	396.21	7.57	-82.37
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300008208530	0	50	0.0	-75.15	407.10	3.53	-71.62
C[NH+](C)CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300008208534	0	44	0.0	-76.09	369.00	4.23	-71.86
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300008210715	0	52	0.0	-82.89	414.32	6.86	-76.03
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008210719	0	46	0.0	-74.78	374.25	7.47	-67.31
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C	REAL300008216987	0	50	0.0	-60.17	397.68	3.08	-57.09
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008216991	0	44	0.0	-60.22	360.13	3.83	-56.39
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1C[C@@H](F)C[C@H]1C(=O)[O-]	REAL300008233152	0	47	0.0	-90.26	378.97	6.21	-84.05
C[NH+](C)CC1=CC=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)[O-])C=C1	REAL300008233156	0	41	0.0	-88.84	340.23	6.98	-81.86
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C	REAL300008233966	0	52	0.0	-63.95	395.50	6.53	-57.42
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008233970	0	46	0.0	-86.00	353.69	6.98	-79.02
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300008250512	0	50	0.0	-66.86	395.76	5.04	-61.82
C[NH+](C)CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300008250516	0	44	0.0	-74.51	358.55	5.76	-68.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300008263601	0	50	0.0	-64.12	403.42	3.50	-60.62
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008263605	0	44	0.0	-62.40	365.09	4.18	-58.22
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C(C)[C@H]1C	REAL300008266767	0	50	0.0	-67.03	381.31	5.38	-61.65
CC1[C@@H](C)[C@@]1(NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008266771	0	44	0.0	-84.46	343.81	5.91	-78.55
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CC2CC2(C(=O)[O-])C1	REAL300008278795	0	48	0.0	-81.36	387.45	6.24	-75.12
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CC3CC3(C(=O)[O-])C2)C=C1	REAL300008278799	0	42	0.0	-68.38	350.14	6.70	-61.68
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@@H]1CCC[C@@H]1C(=O)[O-]	REAL300008281851	0	50	0.0	-85.70	388.42	5.47	-80.23
C[NH+](C)CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@@H]2C(=O)[O-])C=C1	REAL300008281855	0	44	0.0	-89.19	354.19	6.25	-82.94
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C	REAL300008285922	0	50	0.0	-81.03	402.28	6.57	-74.46
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008285926	0	44	0.0	-77.94	366.71	7.37	-70.57
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N(C)C1(CC(=O)[O-])CC1	REAL300008287796	0	50	0.0	-84.78	385.14	6.25	-78.53
CN(C1(CC(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1	REAL300008287800	0	44	0.0	-71.99	348.61	7.01	-64.98
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300008294283	0	50	0.0	-75.48	394.22	6.02	-69.46
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300008294287	0	44	0.0	-74.85	356.43	6.71	-68.14
CCOCC(NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300008312898	0	50	0.0	-87.77	403.45	3.43	-84.34
CCOCC(NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300008312902	0	44	0.0	-87.56	367.58	4.20	-83.36
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC=C(C(=O)[O-])C1	REAL300008322853	0	48	0.0	-70.85	379.11	5.98	-64.87
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC=C(C(=O)[O-])C2)C=C1	REAL300008322857	0	42	0.0	-83.11	343.95	6.80	-76.31
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300008363438	0	47	0.0	-84.78	378.50	4.86	-79.92
C[NH+](C)CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300008363442	0	41	0.0	-59.02	336.93	5.24	-53.78
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300008367220	0	50	0.0	-82.75	391.90	5.09	-77.66
C[NH+](C)CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300008367224	0	44	0.0	-85.13	356.27	5.94	-79.19
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CC[C@@H](C(=O)[O-])[C@H](F)C1	REAL300008367817	0	50	0.0	-84.96	392.01	6.21	-78.75
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CC[C@@H](C(=O)[O-])[C@H](F)C2)C=C1	REAL300008367821	0	44	0.0	-84.32	355.74	6.94	-77.38
O=C([O-])C1(C(=O)N2CCN(C3CCCCC3)C(=O)C2)C[NH2+]CCO1	REAL300008419238	0	49	0.0	-57.59	351.51	5.19	-52.40
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2CCCCC2)C(=O)C1	REAL300008419239	0	47	0.0	-61.65	346.74	4.56	-57.09
O=C([O-])C1(C(=O)N2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)C[NH2+]CCO1	REAL300008419241	0	44	0.0	-52.04	348.04	5.00	-47.04
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(N2C=C([N+](=O)[O-])C=N2)CC1	REAL300008419242	0	42	0.0	-67.56	342.35	4.50	-63.06
[NH3+][C@@H](CC(=O)N1CCC(N2C=C([N+](=O)[O-])C=N2)CC1)C(=O)[O-]	REAL300008419243	0	39	0.0	-39.11	323.17	4.04	-35.07
O=C([O-])C1(C(=O)N2CCC(CO)(C3CCOCC3)C2)C[NH2+]CCO1	REAL300008419245	0	50	0.0	-53.48	352.58	2.11	-51.37
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(CO)(C2CCOCC2)C1	REAL300008419246	0	48	0.0	-60.07	349.16	0.79	-59.28
[NH3+][C@@H](CC(=O)N1CCC(CO)(C2CCOCC2)C1)C(=O)[O-]	REAL300008419247	0	45	0.0	-32.16	328.11	0.75	-31.41
O=C([O-])C1(C(=O)NC2CCCN(C3=CC=C(F)C(F)=C3)C2=O)C[NH2+]CCO1	REAL300008419250	0	46	0.0	-61.77	374.46	5.05	-56.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCN(C2=CC=C(F)C(F)=C2)C1=O	REAL300008419251	0	44	0.0	-66.96	367.26	4.51	-62.45
[NH3+][C@@H](CC(=O)NC1CCCN(C2=CC=C(F)C(F)=C2)C1=O)C(=O)[O-]	REAL300008419252	0	41	0.0	-37.96	344.52	3.91	-34.05
O=C([O-])C1(C(=O)NCC2(C3=CC=CC=C3)NC(=O)NC2=O)C[NH2+]CCO1	REAL300008419254	0	44	0.0	-57.10	356.99	0.05	-57.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1(C2=CC=CC=C2)NC(=O)NC1=O	REAL300008419255	0	42	0.0	-64.77	349.55	-0.58	-65.35
[NH3+][C@@H](CC(=O)NCC1(C2=CC=CC=C2)NC(=O)NC1=O)C(=O)[O-]	REAL300008419256	0	39	0.0	-36.85	327.11	-1.16	-38.01
O=C([O-])C1(C(=O)NCC2=CNN=C2C2=CC=CC(F)=C2)C[NH2+]CCO1	REAL300008419258	0	42	0.0	-61.32	344.92	4.50	-56.82
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CNN=C1C1=CC=CC(F)=C1	REAL300008419259	0	40	0.0	-66.94	337.45	3.96	-62.98
[NH3+][C@@H](CC(=O)NCC1=CNN=C1C1=CC=CC(F)=C1)C(=O)[O-]	REAL300008419260	0	37	0.0	-38.06	315.51	3.34	-34.72
C=CCCC(C)N(CCC1=CC=CC=N1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419262	0	51	0.0	-58.70	395.86	7.90	-50.80
C=CCCC(C)N(CCC1=CC=CC=N1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419263	0	48	0.0	-31.31	370.81	7.24	-24.07
NC(=O)C1=CN([C@@H]2COC[C@H]2CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N=N1	REAL300008419265	0	46	0.0	-60.90	374.14	-3.17	-64.07
NC(=O)C1=CN([C@@H]2COC[C@H]2CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])N=N1	REAL300008419266	0	44	0.0	-70.50	366.97	-3.73	-74.23
NC(=O)C1=CN([C@@H]2COC[C@H]2CNC(=O)C[C@H]([NH3+])C(=O)[O-])N=N1	REAL300008419267	0	41	0.0	-41.61	344.97	-4.34	-45.95
NC1=CC=C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2=C1	REAL300008419270	0	41	0.0	-51.28	311.43	3.74	-47.54
COC(=O)C1=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C(C)S1	REAL300008419271	0	41	0.0	-50.30	350.40	4.15	-46.15
COC(=O)C1=CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C(C)S1	REAL300008419272	0	39	0.0	-61.62	343.22	3.61	-58.01
COC(=O)C1=CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C(C)S1	REAL300008419273	0	36	0.0	-34.84	320.43	3.02	-31.82
CC(C)N1C=C([C@@H]2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C[C@H]2CO)C=N1	REAL300008419275	0	52	0.0	-62.82	396.58	2.86	-59.96
CC(C)N1C=C([C@@H]2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@H]2CO)C=N1	REAL300008419276	0	50	0.0	-61.30	392.87	2.31	-58.99
CC(C)N1C=C([C@@H]2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C[C@H]2CO)C=N1	REAL300008419277	0	47	0.0	-35.71	372.30	1.81	-33.90
COC(=O)N1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@@H]1C	REAL300008419279	0	43	0.0	-47.15	320.47	2.76	-44.39
COC(=O)C(CC1=CC=CS1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419281	0	41	0.0	-47.53	347.85	4.58	-42.95
COC(=O)C(CC1=CC=CS1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419282	0	39	0.0	-65.44	343.25	4.18	-61.26
COC(=O)C(CC1=CC=CS1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419283	0	36	0.0	-32.78	321.36	3.49	-29.29
COCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C(=O)OC)C1=CC=CC=C1	REAL300008419285	0	46	0.0	-64.33	372.58	3.75	-60.58
COCC(NC(=O)C[C@H]([NH3+])C(=O)[O-])(C(=O)OC)C1=CC=CC=C1	REAL300008419286	0	43	0.0	-34.04	349.51	3.16	-30.88
CCN(CC(=O)OCC1=CC=CC=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419288	0	47	0.0	-43.85	366.59	7.62	-36.23
CCN(CC(=O)OCC1=CC=CC=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419289	0	45	0.0	-65.35	368.25	7.35	-58.00
CCN(CC(=O)OCC1=CC=CC=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419290	0	42	0.0	-32.19	349.28	6.92	-25.27
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCN(C2=CC=C(Cl)C(Cl)=C2)C1	REAL300008419292	0	45	0.0	-61.33	380.32	4.69	-56.64
[NH3+][C@@H](CC(=O)NC1CCCN(C2=CC=C(Cl)C(Cl)=C2)C1)C(=O)[O-]	REAL300008419293	0	42	0.0	-33.79	358.08	4.07	-29.72
[NH3+][C@@H](CC(=O)N1CCCN(C(=O)C2=CC=CC=C2C(F)(F)F)CC1)C(=O)[O-]	REAL300008419294	0	47	0.0	-39.88	365.43	6.48	-33.40
O=C([O-])C1(C(=O)N2CCC3OC(=O)OC3C2)C[NH2+]CCO1	REAL300008419299	0	37	0.0	-52.31	284.64	2.96	-49.35
COC(=O)C12CC3(C)CC(C)(CC(NC(=O)C([NH3+])CCC(=O)[O-])(C3)C1)C2	REAL300008419302	0	56	0.0	-65.02	407.57	5.92	-59.10
COC(=O)C12CC3(C)CC(C)(CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])(C3)C1)C2	REAL300008419303	0	53	0.0	-33.92	385.19	5.32	-28.60
COC(=O)CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=CC(F)=C1	REAL300008419304	0	42	0.0	-60.91	357.77	5.34	-55.57
COC(=O)CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=CC(F)=C1	REAL300008419305	0	39	0.0	-37.14	328.53	3.95	-33.19
CC1CCC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2=CC=CC=C21	REAL300008419307	0	48	0.0	-51.76	350.42	6.25	-45.51
CC1CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=CC=CC=C21	REAL300008419308	0	46	0.0	-60.69	349.38	5.87	-54.82
C[NH+](C)CC1COCCN1C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL300008419310	0	48	0.0	-66.07	342.23	7.29	-58.78
CC(C)(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=COC(C2=CC=CC=C2)=N1	REAL300008419312	0	50	0.0	-55.43	396.56	4.37	-51.06
CC(C)(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=COC(C2=CC=CC=C2)=N1	REAL300008419313	0	48	0.0	-65.39	389.39	3.83	-61.56
CC(C)(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C1=COC(C2=CC=CC=C2)=N1	REAL300008419314	0	45	0.0	-37.01	367.16	3.21	-33.80
COC(=O)C1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC(F)(F)C1	REAL300008419316	0	41	0.0	-52.97	324.28	4.40	-48.57
COC(=O)C1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC(F)(F)C1	REAL300008419317	0	39	0.0	-61.05	318.99	3.83	-57.22
COC(=O)C1(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)CC(F)(F)C1	REAL300008419319	0	51	0.0	-48.83	376.71	6.44	-42.39
COC(=O)C1(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)CC(F)(F)C1	REAL300008419320	0	49	0.0	-61.98	371.47	6.01	-55.97
COC(=O)C1(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)CC(F)(F)C1	REAL300008419321	0	46	0.0	-32.70	353.24	5.53	-27.17
O=C([O-])C1(C(=O)N2C[C@@H](F)[C@@H](C3=CC=CC=C3)C2)C[NH2+]CCO1	REAL300008419323	0	42	0.0	-58.91	321.47	6.34	-52.57
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1(C2CCCO2)CCOCC1	REAL300008419325	0	45	0.0	-59.22	331.66	3.35	-55.87
CN1N=CC=C1[C@H]1[C@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCCN1C	REAL300008419327	1	53	0.0	-56.95	393.62	2.43	-54.52
CN1N=CC=C1[C@H]1[C@H](CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCCN1C	REAL300008419328	1	51	0.0	-64.92	387.99	2.39	-62.53
CN1N=CC=C1[C@H]1[C@H](CNC(=O)C[C@H]([NH3+])C(=O)[O-])CCCN1C	REAL300008419329	1	48	0.0	-35.70	365.39	1.80	-33.90
CN1N=CC=C1[C@H]1[C@H](CNC(=O)C2CCC3(CC3C(=O)[O-])C2)CCC[N@@H+]1C	REAL300008419330	0	57	0.0	-89.59	421.00	8.97	-80.62
CN1N=CC=C1[C@H]1[C@H](CNC(=O)C2CCC3(CC3C(=O)[O-])C2)CCC[N@H+]1C	REAL300008419330	1	57	0.0	-81.00	416.79	8.44	-72.56
COC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCCCC1	REAL300008419331	0	48	0.0	-64.14	363.90	5.27	-58.87
COC(=O)C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C1CCCCC1	REAL300008419332	0	45	0.0	-35.13	341.50	4.66	-30.47
CN(CCC(=O)OCC1=CC=CC=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419334	0	47	0.0	-50.51	372.70	7.46	-43.05
CN(CCC(=O)OCC1=CC=CC=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419335	0	45	0.0	-61.51	369.55	6.82	-54.69
CN(CCC(=O)OCC1=CC=CC=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419336	0	42	0.0	-35.84	350.75	6.39	-29.45
O=C([O-])C1(C(=O)NCCC2=NC=CC(C(F)(F)F)=N2)C[NH2+]CCO1	REAL300008419338	0	39	0.0	-55.62	336.32	2.65	-52.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=NC=CC(C(F)(F)F)=N1	REAL300008419339	0	37	0.0	-65.76	329.15	2.11	-63.65
[NH3+][C@@H](CC(=O)NCCC1=NC=CC(C(F)(F)F)=N1)C(=O)[O-]	REAL300008419340	0	34	0.0	-37.12	306.92	1.49	-35.63
O=C([O-])C1(C(=O)NC2=CN(CCN3CCOC3=O)N=C2)C[NH2+]CCO1	REAL300008419342	0	44	0.0	-61.81	358.88	2.22	-59.59
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(CCN2CCOC2=O)N=C1	REAL300008419343	0	42	0.0	-75.98	351.70	1.75	-74.23
[NH3+][C@@H](CC(=O)NC1=CN(CCN2CCOC2=O)N=C1)C(=O)[O-]	REAL300008419344	0	39	0.0	-47.78	329.47	1.13	-46.65
COC(=O)C1=CN(CC2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCO2)N=N1	REAL300008419346	0	48	0.0	-61.50	384.15	2.25	-59.25
COC(=O)C1=CN(CC2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCO2)N=N1	REAL300008419347	0	46	0.0	-72.23	377.23	1.78	-70.45
COC(=O)C1=CN(CC2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCO2)N=N1	REAL300008419348	0	43	0.0	-40.98	359.59	1.21	-39.77
COC(=O)C1=NN(C2CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C=C1	REAL300008419350	0	48	0.0	-55.97	373.66	5.06	-50.91
COC(=O)C1=NN(C2CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)C=C1	REAL300008419351	0	46	0.0	-69.66	368.08	4.48	-65.18
COC(=O)C1=NN(C2CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)C=C1	REAL300008419352	0	43	0.0	-40.47	348.81	4.04	-36.43
CN(C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419354	1	56	0.0	-49.54	400.77	4.77	-44.77
CN(C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419355	1	54	0.0	-62.21	396.80	3.61	-58.60
CN(C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419356	1	51	0.0	-33.97	377.55	3.14	-30.83
CN(C[C@@H]1CCC[N@H+](C)[C@H]1C1=CC=NN1C)C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL300008419357	0	60	0.0	-79.94	431.66	10.72	-69.22
CN(C[C@@H]1CCC[N@@H+](C)[C@H]1C1=CC=NN1C)C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL300008419357	1	60	0.0	-80.94	430.40	10.26	-70.68
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCC1C1=CC=CC(Cl)=C1	REAL300008419360	0	41	0.0	-60.93	331.89	4.54	-56.39
[NH3+][C@@H](CC(=O)N1CCOCC1C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300008419361	0	38	0.0	-33.06	311.73	4.10	-28.96
O=C([O-])C1(C(=O)N2CCC(C3=CC=CC=C3C(F)(F)F)C2)C[NH2+]CCO1	REAL300008419365	0	45	0.0	-49.76	352.17	7.18	-42.58
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(C2=CC=CC=C2C(F)(F)F)C1	REAL300008419366	0	43	0.0	-58.89	347.35	6.59	-52.30
[NH3+][C@@H](CC(=O)N1CCC(C2=CC=CC=C2C(F)(F)F)C1)C(=O)[O-]	REAL300008419367	0	40	0.0	-34.11	328.85	6.15	-27.96
CCOC1=CC=CC=C1OC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL300008419369	0	50	0.0	-57.17	381.24	6.20	-50.97
CCOC1=CC=CC=C1OC1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL300008419370	0	48	0.0	-61.93	376.38	5.60	-56.33
CCOC1=CC=CC=C1OC1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1	REAL300008419371	0	45	0.0	-36.56	357.07	5.11	-31.45
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=C(F)C=CC=C1Cl	REAL300008419373	0	40	0.0	-57.46	330.84	6.90	-50.56
[NH3+][C@@H](CC(=O)N1CCCC1C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300008419374	0	37	0.0	-31.92	311.93	6.44	-25.48
O=C([O-])C1(C(=O)NCCN2C=C(C3=COC=C3)C=N2)C[NH2+]CCO1	REAL300008419378	0	42	0.0	-58.82	350.12	3.38	-55.44
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCN1C=C(C2=COC=C2)C=N1	REAL300008419379	0	40	0.0	-69.97	342.95	2.84	-67.13
O=C([O-])C1(C(=O)N2CCOC(C(F)(F)F)(C(F)(F)F)C2)C[NH2+]CCO1	REAL300008419381	0	39	0.0	-50.67	308.34	3.80	-46.87
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC(C(F)(F)F)(C(F)(F)F)C1	REAL300008419382	0	37	0.0	-64.06	306.48	3.21	-60.85
[NH3+][C@@H](CC(=O)N1CCOC(C(F)(F)F)(C(F)(F)F)C1)C(=O)[O-]	REAL300008419383	0	34	0.0	-32.56	288.14	2.80	-29.76
O=C([O-])C1(C(=O)N2C[C@H]3CCS(=O)(=O)[C@@]3(C(F)(F)F)C2)C[NH2+]CCO1	REAL300008419387	0	42	0.0	-53.17	337.92	1.86	-51.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@H]2CCS(=O)(=O)[C@@]2(C(F)(F)F)C1	REAL300008419388	0	40	0.0	-69.05	330.43	1.14	-67.91
[NH3+][C@@H](CC(=O)N1C[C@H]2CCS(=O)(=O)[C@@]2(C(F)(F)F)C1)C(=O)[O-]	REAL300008419389	0	37	0.0	-42.52	314.00	0.78	-41.74
O=C([O-])C1(C(=O)NC2CCS(=O)(=O)C3(CCOCC3)C2)C[NH2+]CCO1	REAL300008419391	0	49	0.0	-57.67	365.99	-0.31	-57.98
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCS(=O)(=O)C2(CCOCC2)C1	REAL300008419392	0	47	0.0	-72.60	358.88	-0.83	-73.43
[NH3+][C@@H](CC(=O)NC1CCS(=O)(=O)C2(CCOCC2)C1)C(=O)[O-]	REAL300008419393	0	44	0.0	-42.32	336.02	-1.43	-43.75
O=C([O-])C1(C(=O)NCC2=CC=C(C3=NNC=N3)C=C2)C[NH2+]CCO1	REAL300008419395	0	41	0.0	-58.07	340.07	4.57	-53.50
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(C2=NNC=N2)C=C1	REAL300008419396	0	39	0.0	-67.38	332.86	4.01	-63.37
O=C([O-])C1(C(=O)NCC2=NOC(COC3=CC=C(Cl)C=C3)=N2)C[NH2+]CCO1	REAL300008419398	0	44	0.0	-55.07	383.06	2.27	-52.80
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NOC(COC2=CC=C(Cl)C=C2)=N1	REAL300008419399	0	42	0.0	-64.70	375.89	1.73	-62.97
[NH3+][C@@H](CC(=O)NCC1=NOC(COC2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300008419400	0	39	0.0	-36.59	353.65	1.11	-35.48
O=C([O-])C1(C(=O)N2CCN(C3=CC=NC=N3)CC2)C[NH2+]CCO1	REAL300008419401	0	42	0.0	-51.13	319.02	3.86	-47.27
CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)C2(C(=O)[O-])C[NH2+]CCO2)N1	REAL300008419403	0	49	0.0	-57.36	355.73	5.39	-51.97
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)[C@H]1CC2	REAL300008419403	1	49	0.0	-51.34	355.95	5.43	-45.91
CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)[C@@H]([NH3+])CCC(=O)[O-])N1	REAL300008419404	0	47	0.0	-67.62	350.33	4.85	-62.77
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]1CC2	REAL300008419404	1	47	0.0	-63.56	350.43	4.86	-58.70
CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)C[C@H]([NH3+])C(=O)[O-])N1	REAL300008419405	0	44	0.0	-37.86	331.15	4.38	-33.48
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])[C@H]1CC2	REAL300008419405	1	44	0.0	-35.23	330.68	4.40	-30.83
O=C([O-])C1(C(=O)N2CC34CCCC3(C[NH2+]C4)C2)CNCCO1	REAL300008419407	1	45	0.0	-52.53	322.86	2.08	-50.45
CN1N=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(Br)=C1Cl	REAL300008419408	0	35	0.0	-51.06	324.40	2.30	-48.76
CN1N=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(Br)=C1Cl	REAL300008419409	0	33	0.0	-60.91	317.23	1.76	-59.15
CN1N=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C(Br)=C1Cl	REAL300008419410	0	30	0.0	-33.15	295.01	1.14	-32.01
NC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419413	0	41	0.0	-64.40	343.39	-1.72	-66.12
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419415	0	48	0.0	-54.99	381.03	7.10	-47.89
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419416	0	46	0.0	-62.71	373.83	6.57	-56.14
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419417	0	43	0.0	-32.23	346.61	6.10	-26.13
O=C([O-])C1(C(=O)NCCC2CCOC3=CC=CC=C32)C[NH2+]CCO1	REAL300008419420	0	46	0.0	-53.43	353.31	4.75	-48.68
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1CCOC2=CC=CC=C21	REAL300008419421	0	44	0.0	-63.69	346.11	4.20	-59.49
NC1=CC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=C1	REAL300008419423	0	41	0.0	-51.30	311.40	3.75	-47.55
CN1N=C(C(F)(F)F)C(Cl)=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419424	0	38	0.0	-48.80	341.13	2.64	-46.16
CN1N=C(C(F)(F)F)C(Cl)=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419425	0	36	0.0	-62.78	333.96	2.09	-60.69
CN1N=C(C(F)(F)F)C(Cl)=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419426	0	33	0.0	-35.76	311.57	1.49	-34.27
CC1(C)C[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C2=CC(F)=CC=C2O1	REAL300008419428	0	46	0.0	-45.49	348.07	4.69	-40.80
CC1(C)C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC(F)=CC=C2O1	REAL300008419429	0	44	0.0	-65.71	345.66	4.18	-61.53
CC1(C)C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC(F)=CC=C2O1	REAL300008419430	0	41	0.0	-35.40	323.24	3.57	-31.83
CN1C2=CC=CC=C2C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CS1(=O)=O	REAL300008419432	0	42	0.0	-70.92	340.71	0.78	-70.14
CN1C2=CC=CC=C2C(NC(=O)C[C@H]([NH3+])C(=O)[O-])CS1(=O)=O	REAL300008419433	0	39	0.0	-41.43	317.83	0.14	-41.29
C[N@@H+]1CCC2=C(C=C(CNC(=O)C3(C(=O)[O-])CNCCO3)C(=O)N2)C1	REAL300008419435	1	47	0.0	-85.58	366.95	1.47	-84.11
C[N@H+]1CCC2=C(C=C(CNC(=O)C3(C(=O)[O-])CNCCO3)C(=O)N2)C1	REAL300008419435	1	47	0.0	-100.75	366.94	1.47	-99.28
CN1CCC2=C(C=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N2)C1	REAL300008419436	1	45	0.0	-61.23	354.78	-0.64	-61.87
CN1CCC2=C(C=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)N2)C1	REAL300008419437	1	42	0.0	-35.90	338.07	-0.76	-36.66
C[N@@H+]1CCC2=C(C=C(CNC(=O)C3CCC4(CC4C(=O)[O-])C3)C(=O)N2)C1	REAL300008419438	0	51	0.0	-96.19	398.46	7.22	-88.97
C[N@H+]1CCC2=C(C=C(CNC(=O)C3CCC4(CC4C(=O)[O-])C3)C(=O)N2)C1	REAL300008419438	1	51	0.0	-108.55	398.79	7.22	-101.33
O=C([O-])C1(C(=O)N2CCC3(CCC(=O)N3)CC2)C[NH2+]CCO1	REAL300008419439	0	43	0.0	-49.57	316.75	2.28	-47.29
O=C([O-])C1(C(=O)NCC2=CC=C3NCCOC3=C2)C[NH2+]CCO1	REAL300008419441	0	42	0.0	-51.93	333.73	1.74	-50.19
CC1(C)OC2=CC=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2O1	REAL300008419443	0	44	0.0	-52.06	353.12	3.97	-48.09
CC1(C)OC2=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2O1	REAL300008419444	0	42	0.0	-62.81	345.95	3.43	-59.38
O=C([O-])C1(C(=O)NC(CF)C2=CC=CC(Br)=C2)C[NH2+]CCO1	REAL300008419447	0	38	0.0	-49.93	327.34	5.23	-44.70
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CF)C1=CC=CC(Br)=C1	REAL300008419448	0	36	0.0	-62.23	320.14	4.68	-57.55
[NH3+][C@@H](CC(=O)NC(CF)C1=CC=CC(Br)=C1)C(=O)[O-]	REAL300008419449	0	33	0.0	-34.37	297.89	4.06	-30.31
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN2C(=NC(C(F)(F)F)=C2Br)C1	REAL300008419451	0	37	0.0	-63.94	331.29	4.46	-59.48
[NH3+][C@@H](CC(=O)N1CCN2C(=NC(C(F)(F)F)=C2Br)C1)C(=O)[O-]	REAL300008419452	0	34	0.0	-37.29	311.67	4.01	-33.28
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(CF)C1=CC=C(Br)C=C1	REAL300008419453	0	39	0.0	-60.85	328.48	6.07	-54.78
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(CF)C1=CC=C(Br)C=C1	REAL300008419454	0	36	0.0	-32.73	309.63	5.63	-27.10
CN(C)C1=NC=CC2=C1CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL300008419456	0	46	0.0	-50.97	347.35	4.77	-46.20
CN(C)C1=NC=CC2=C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL300008419457	0	44	0.0	-60.72	342.46	4.24	-56.48
CN(C)C1=[NH+]C=CC2=C1CCN(C(=O)C1CCC3(CC3C(=O)[O-])C1)C2	REAL300008419458	1	50	0.0	-77.42	379.85	9.70	-67.72
CC(C)C[C@H](CS(C)(=O)=O)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419459	0	46	0.0	-53.47	356.13	1.56	-51.91
CC(C)C[C@H](CS(C)(=O)=O)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419460	0	44	0.0	-62.93	347.52	0.94	-61.99
O=C([O-])C1(C(=O)NC2CC3CCCCCC3C2)C[NH2+]CCO1	REAL300008419462	0	48	0.0	-48.97	345.85	5.72	-43.25
C[C@@H]1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@H](C2=CC=C(F)C=C2)O1	REAL300008419464	0	46	0.0	-48.56	356.72	5.94	-42.62
C[C@@H]1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C[C@H](C2=CC=C(F)C=C2)O1	REAL300008419465	0	44	0.0	-62.45	351.56	5.34	-57.11
C[C@@H]1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C[C@H](C2=CC=C(F)C=C2)O1	REAL300008419466	0	41	0.0	-33.27	331.98	4.91	-28.36
O=C([O-])C1(C(=O)N[C@@H]2CC3(CCCC3)OC3=CC=C(F)C=C32)C[NH2+]CCO1	REAL300008419469	0	50	0.0	-55.92	376.68	6.76	-49.16
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(F)C=C21	REAL300008419470	0	48	0.0	-60.61	377.60	5.73	-54.88
[NH3+][C@@H](CC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300008419471	0	45	0.0	-32.30	348.49	4.87	-27.43
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CC1=CC=CC=C1)CC1CCCCC1	REAL300008419473	0	55	0.0	-58.41	416.17	8.72	-49.69
[NH3+][C@@H](CC(=O)NC(CC1=CC=CC=C1)CC1CCCCC1)C(=O)[O-]	REAL300008419474	0	52	0.0	-31.10	393.76	8.13	-22.97
CN1N=C(C(C)(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C21	REAL300008419476	0	45	0.0	-61.76	354.24	4.18	-57.58
CN1N=C(C(C)(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C21	REAL300008419477	0	42	0.0	-34.66	332.01	3.57	-31.09
O=C([O-])C1(C(=O)NC2=CC(Cl)=C3OCCCOC3=C2)C[NH2+]CCO1	REAL300008419479	0	41	0.0	-52.24	337.78	3.97	-48.27
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Cl)=C2OCCCOC2=C1	REAL300008419480	0	39	0.0	-66.50	330.54	3.51	-62.99
[NH3+][C@@H](CC(=O)NC1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL300008419481	0	36	0.0	-36.56	308.28	2.88	-33.68
COC1=CC=C(C(CF)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL300008419483	0	42	0.0	-50.75	335.54	3.92	-46.83
O=C([O-])C1(C(=O)NCCN2C=CC(C3CC3)=N2)C[NH2+]CCO1	REAL300008419485	0	42	0.0	-57.02	339.13	3.74	-53.28
O=C([O-])C1(C(=O)N[C@H]2CC3(CCC3)OC3=CC=C(F)C=C32)C[NH2+]CCO1	REAL300008419487	0	47	0.0	-45.36	355.28	5.35	-40.01
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H]1CC2(CCC2)OC2=CC=C(F)C=C21	REAL300008419488	0	45	0.0	-66.15	356.27	4.99	-61.16
[NH3+][C@@H](CC(=O)N[C@H]1CC2(CCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300008419489	0	42	0.0	-35.45	330.89	4.25	-31.20
O=C([O-])C1(C(=O)NC2=NNC(C3=CC=CC=C3C(F)(F)F)=C2)C[NH2+]CCO1	REAL300008419491	0	42	0.0	-55.16	348.87	5.44	-49.72
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NNC(C2=CC=CC=C2C(F)(F)F)=C1	REAL300008419492	0	40	0.0	-67.13	341.70	4.97	-62.16
[NH3+][C@@H](CC(=O)NC1=NNC(C2=CC=CC=C2C(F)(F)F)=C1)C(=O)[O-]	REAL300008419493	0	37	0.0	-36.70	319.31	4.36	-32.34
O=C([O-])C1(C(=O)NCC2=CNN=C2C2=CC=CC=C2)C[NH2+]CCO1	REAL300008419495	0	42	0.0	-57.27	338.47	4.44	-52.83
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CNN=C1C1=CC=CC=C1	REAL300008419496	0	40	0.0	-64.73	331.14	3.88	-60.85
O=C([O-])C1(C(=O)NC2=CC=C(OCC3CC3)C=C2F)C[NH2+]CCO1	REAL300008419498	0	43	0.0	-47.85	347.84	5.40	-42.45
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(OCC2CC2)C=C1F	REAL300008419499	0	41	0.0	-61.31	339.75	4.95	-56.36
O=C([O-])C1(C(=O)NC2=NC(N3CCOCC3)=NN2)C[NH2+]CCO1	REAL300008419501	0	41	0.0	-50.81	323.18	3.18	-47.63
CN(CC1=CN=C2C=CC(Cl)=CN12)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419503	0	41	0.0	-46.89	332.43	6.60	-40.29
CN(CC1=CN=C2C=CC(Cl)=CN12)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419504	0	39	0.0	-65.96	331.69	5.86	-60.10
CN(CC1=CN=C2C=CC(Cl)=CN12)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419505	0	36	0.0	-33.31	310.73	5.53	-27.78
CC(C)C[C@@H](CS(C)(=O)=O)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419507	0	46	0.0	-56.81	348.69	3.10	-53.71
CC(C)C[C@@H](CS(C)(=O)=O)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419508	0	44	0.0	-64.17	346.10	2.36	-61.81
O=C([O-])C1(C(=O)NC(CF)C2=CC=C(Cl)C=C2)C[NH2+]CCO1	REAL300008419510	0	38	0.0	-49.40	322.77	5.14	-44.26
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CF)C1=CC=C(Cl)C=C1	REAL300008419511	0	36	0.0	-61.98	315.58	4.61	-57.37
O=C([O-])C1(C(=O)NCC2=NC3=C(CCCCC3)S2)C[NH2+]CCO1	REAL300008419513	0	44	0.0	-54.72	350.77	3.98	-50.74
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=NC2=C(CCCCC2)S1	REAL300008419514	0	42	0.0	-62.43	343.60	3.43	-59.00
O=C([O-])C1(C(=O)NC(CO)CC2=CC=CS2)C[NH2+]CCO1	REAL300008419516	0	39	0.0	-50.07	323.92	1.15	-48.92
CC1=CC([C@@H](C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1Br	REAL300008419519	0	41	0.0	-49.11	341.90	5.71	-43.40
CC1=CC([C@@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1Br	REAL300008419520	0	39	0.0	-60.01	334.69	5.16	-54.85
CC1=CC([C@@H](C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1Br	REAL300008419521	0	36	0.0	-32.70	312.47	4.54	-28.16
O=C([O-])C1(C(=O)N2CCN(C3=CC(F)=CC(F)=C3)CC2)C[NH2+]CCO1	REAL300008419523	0	44	0.0	-47.92	339.17	4.77	-43.15
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2=CC(F)=CC(F)=C2)CC1	REAL300008419524	0	42	0.0	-61.26	333.71	4.19	-57.07
[NH3+][C@@H](CC(=O)N1CCN(C2=CC(F)=CC(F)=C2)CC1)C(=O)[O-]	REAL300008419525	0	39	0.0	-33.25	314.55	3.72	-29.53
[NH3+][C@@H](CC(=O)N1CCN(C(=O)NC2=CC=C(Br)C=C2)CC1)C(=O)[O-]	REAL300008419527	0	43	0.0	-37.61	359.55	4.80	-32.81
COC1=CC=C(NC(=O)N2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C=C1	REAL300008419528	0	52	0.0	-54.84	391.95	4.54	-50.30
COC1=CC=C(NC(=O)N2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL300008419529	0	50	0.0	-67.14	386.84	3.87	-63.27
COC1=CC=C(NC(=O)N2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C=C1	REAL300008419530	0	47	0.0	-39.31	367.93	3.45	-35.86
CC1(C)CCC2=C(C1)SC(CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)=N2	REAL300008419531	0	47	0.0	-54.38	369.18	4.34	-50.04
CC1(C)CCC2=C(C1)SC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=N2	REAL300008419532	0	45	0.0	-62.23	361.95	3.79	-58.44
CC1(C)CCC2=C(C1)SC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=N2	REAL300008419533	0	42	0.0	-33.06	339.62	3.19	-29.87
CC(CCC1=CC=CC=C1F)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419535	0	44	0.0	-52.72	353.21	6.26	-46.46
CC(C)CN(CC1=CC(Cl)=CC=C1Br)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419537	0	42	0.0	-30.99	346.13	7.45	-23.54
O=C([O-])C1(C(=O)NCC2=CC=C(I)C=C2)C[NH2+]CCO1	REAL300008419538	0	35	0.0	-50.76	312.70	4.79	-45.97
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(I)C=C1	REAL300008419539	0	33	0.0	-60.58	305.49	4.24	-56.34
[NH3+][C@@H](CC(=O)NCC1=CC=C(I)C=C1)C(=O)[O-]	REAL300008419540	0	30	0.0	-32.41	283.11	3.64	-28.77
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1CC1=CC=CC2=CC=CC=C21	REAL300008419542	0	49	0.0	-62.00	377.37	8.74	-53.26
[NH3+][C@@H](CC(=O)N1CCCC1CC1=CC=CC2=CC=CC=C21)C(=O)[O-]	REAL300008419543	0	46	0.0	-33.61	357.97	8.31	-25.30
O=C([O-])C1(C(=O)N2CCC3=C(C2)C2=CC=CC=C2C=C3)C[NH2+]CCO1	REAL300008419546	0	45	0.0	-52.20	339.22	7.98	-44.22
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=C(C1)C1=CC=CC=C1C=C2	REAL300008419547	0	43	0.0	-62.36	331.74	7.28	-55.08
O=C([O-])C1(C(=O)N2CC3=CC=CC4=C3C(CCC4)C2)C[NH2+]CCO1	REAL300008419549	0	46	0.0	-48.27	335.02	7.22	-41.05
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC2=CC=CC3=C2C(CCC3)C1	REAL300008419550	0	44	0.0	-60.59	331.28	6.65	-53.94
CCOC(=O)C(CC1=CC=C(Br)C=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419552	0	42	0.0	-36.43	371.71	6.06	-30.37
COC(=O)C(CC1=CC=C(OC(F)F)C=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419553	0	46	0.0	-68.96	390.60	4.70	-64.26
COC(=O)C(CC1=CC=C(OC(F)F)C=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419554	0	43	0.0	-37.39	368.34	4.09	-33.30
CC(C)(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=NC2=CC=CC=C2N1	REAL300008419555	0	42	0.0	-62.66	336.27	3.18	-59.48
CC1=C(Cl)C=CC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419557	0	38	0.0	-52.25	316.25	4.62	-47.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCCCC1C1=CC=CC=C1	REAL300008419559	0	49	0.0	-59.69	363.07	7.24	-52.45
[NH3+][C@@H](CC(=O)NC1CCCCCC1C1=CC=CC=C1)C(=O)[O-]	REAL300008419560	0	46	0.0	-30.00	341.24	7.03	-22.97
CN(C)C1=NC=CC2=C1CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C2	REAL300008419562	0	46	0.0	-50.97	347.35	4.77	-46.20
CN(C)C1=NC=CC2=C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL300008419563	0	44	0.0	-60.72	342.46	4.24	-56.48
CN(C)C1=[NH+]C=CC2=C1CCN(C(=O)C1CCC3(CC3C(=O)[O-])C1)C2	REAL300008419564	1	50	0.0	-77.42	379.85	9.70	-67.72
O=C([O-])C1(C(=O)N2CCC(Cl)=C(Cl)C2)C[NH2+]CCO1	REAL300008419565	0	33	0.0	-50.04	280.88	4.58	-45.46
CCOC(=O)C(CC1CCCCC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419567	0	51	0.0	-58.52	395.22	6.24	-52.28
CCOC(=O)C(CC1CCCCC1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419568	0	48	0.0	-31.09	372.40	5.65	-25.44
CCOC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419570	0	48	0.0	-68.49	396.25	6.82	-61.67
CCOC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419571	0	45	0.0	-37.74	373.83	6.21	-31.53
CCOC(=O)[C@@H](CCC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419573	0	48	0.0	-60.11	396.24	6.82	-53.29
CCOC(=O)[C@@H](CCC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419574	0	45	0.0	-33.18	373.85	6.21	-26.97
CCC[N@@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CNCCO1	REAL300008419576	1	49	0.0	-61.07	351.13	3.50	-57.57
CCC[N@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CNCCO1	REAL300008419576	1	49	0.0	-54.73	355.04	4.18	-50.55
CCC[N@@H+]1CCCCC1CNC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL300008419577	0	53	0.0	-78.17	380.66	9.18	-68.99
CCC[N@H+]1CCCCC1CNC(=O)C1CCC2(CC2C(=O)[O-])C1	REAL300008419577	1	53	0.0	-81.57	387.67	9.92	-71.65
CCCC(CC1=CC=CC=C1)N(CC)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419578	0	51	0.0	-57.55	383.44	8.72	-48.83
CCCC(CC1=CC=CC=C1)N(CC)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419579	0	48	0.0	-30.63	364.15	8.29	-22.34
CC1=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=NN1CC(C)C	REAL300008419582	0	47	0.0	-50.18	367.96	4.32	-45.86
CN1C(C)(C)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CS1(=O)=O	REAL300008419584	0	41	0.0	-72.01	331.09	-0.87	-72.88
CC(C)(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(F)C(C(F)(F)F)=C1	REAL300008419586	0	42	0.0	-62.79	348.33	5.47	-57.32
CC(C)(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(F)C(C(F)(F)F)=C1	REAL300008419587	0	39	0.0	-34.90	325.94	4.87	-30.03
CN(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419589	0	46	0.0	-61.18	368.98	4.34	-56.84
CN(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419590	0	43	0.0	-34.55	348.08	3.74	-30.81
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC2(CC1CO)CCOCC2	REAL300008419592	0	45	0.0	-61.41	332.13	1.73	-59.68
C=CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCC2=CC=CC=C21	REAL300008419595	0	44	0.0	-57.27	333.24	7.01	-50.26
O=C([O-])C1(C(=O)NCC2=CC=NC(Cl)=C2F)C[NH2+]CCO1	REAL300008419597	0	34	0.0	-59.64	301.87	2.37	-57.27
COC(=O)[C@H]1CC[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL300008419599	0	44	0.0	-54.35	333.94	4.30	-50.05
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CC2CCC1C2	REAL300008419601	0	46	0.0	-66.04	352.98	4.83	-61.21
CC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1=NC2=C(CCCCC2)S1	REAL300008419603	0	47	0.0	-51.35	370.82	4.81	-46.54
CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=NC2=C(CCCCC2)S1	REAL300008419604	0	45	0.0	-59.12	363.65	4.28	-54.84
CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=NC2=C(CCCCC2)S1	REAL300008419605	0	42	0.0	-31.87	341.41	3.66	-28.21
CCC1(C)CCC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)O1	REAL300008419607	0	45	0.0	-48.48	340.53	3.06	-45.42
CCN(CC1=CC=C(F)C=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419609	0	41	0.0	-44.36	308.75	6.10	-38.26
CCC(C)N(CCC1=CC=CC=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419611	0	48	0.0	-56.33	366.06	8.18	-48.15
CCC(C)N(CCC1=CC=CC=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419612	0	45	0.0	-31.29	350.54	7.65	-23.64
COC(=O)CC1(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1(F)F	REAL300008419614	0	44	0.0	-56.77	357.02	4.14	-52.63
COC(=O)CC1(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1(F)F	REAL300008419615	0	42	0.0	-67.14	354.32	3.67	-63.47
COC(=O)CC1(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])CC1(F)F	REAL300008419616	0	39	0.0	-37.88	327.47	3.00	-34.88
CC1=CC=C(C2(C)CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C=C1	REAL300008419618	0	51	0.0	-50.80	365.85	7.92	-42.88
CC1=CC=C(C2(C)CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C=C1	REAL300008419619	0	49	0.0	-58.22	360.53	7.33	-50.89
CC1=CC=C(C2(C)CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C=C1	REAL300008419620	0	46	0.0	-31.40	341.12	6.89	-24.51
O=C([O-])C1(C(=O)N2CCC3(CCSC3)C2)C[NH2+]CCO1	REAL300008419622	0	40	0.0	-50.09	304.66	4.79	-45.30
COC(=O)C1=CC([C@H](C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC=C1OC	REAL300008419624	0	48	0.0	-57.78	384.49	5.24	-52.54
COC(=O)C1=CC([C@H](C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C1OC	REAL300008419625	0	46	0.0	-69.89	377.32	4.68	-65.21
COC(=O)C1=CC([C@H](C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C1OC	REAL300008419626	0	43	0.0	-40.25	354.92	4.08	-36.17
CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(CC1=CC=CC=C1)C1CCCO1	REAL300008419628	0	53	0.0	-57.91	377.51	9.28	-48.63
CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(CC1=CC=CC=C1)C1CCCO1	REAL300008419629	0	50	0.0	-30.24	358.32	8.76	-21.48
CC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=NN1CC(N)=O	REAL300008419631	0	39	0.0	-59.20	319.62	-0.20	-59.40
O=C([O-])C1(C(=O)N2CCC(NC3=CC=NC=C3Cl)CC2)C[NH2+]CCO1	REAL300008419633	0	46	0.0	-51.18	360.72	4.25	-46.93
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(NC2=CC=NC=C2Cl)CC1	REAL300008419634	0	44	0.0	-60.74	355.25	3.76	-56.98
[NH3+][C@@H](CC(=O)N1CCC(NC2=CC=NC=C2Cl)CC1)C(=O)[O-]	REAL300008419635	0	41	0.0	-35.27	335.82	3.31	-31.96
O=C([O-])C1CC12CCC(C(=O)N1CCC(NC3=CC=[NH+]C=C3Cl)CC1)C2	REAL300008419636	1	50	0.0	-89.51	393.86	9.21	-80.30
CCCN(CC1=CC=C(F)C=C1C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419637	0	47	0.0	-43.09	348.65	8.07	-35.02
CCCN(CC1=CC=C(F)C=C1C)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419638	0	45	0.0	-59.77	347.76	7.41	-52.36
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CC(O)CC1C1=CC=C(Br)C=C1	REAL300008419640	0	41	0.0	-62.16	348.54	3.66	-58.50
[NH3+][C@@H](CC(=O)N1CC(O)CC1C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300008419641	0	38	0.0	-34.74	329.50	3.21	-31.53
CN(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419642	0	46	0.0	-61.18	368.98	4.34	-56.84
CN(C)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419643	0	43	0.0	-34.55	348.08	3.74	-30.81
CCC1C2=CC(Cl)=CC(Cl)=C2CCN1C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419645	0	43	0.0	-58.66	359.46	7.77	-50.89
CCC1C2=CC(Cl)=CC(Cl)=C2CCN1C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419646	0	40	0.0	-31.16	340.20	7.32	-23.84
O=C([O-])C1(C(=O)NC2CCCN(C3=NC4=CC=CC=C4N3)C2)C[NH2+]CCO1	REAL300008419648	0	50	0.0	-58.92	386.59	5.21	-53.71
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCN(C2=NC3=CC=CC=C3N2)C1	REAL300008419649	0	48	0.0	-66.67	379.45	4.65	-62.02
[NH3+][C@@H](CC(=O)NC1CCCN(C2=NC3=CC=CC=C3N2)C1)C(=O)[O-]	REAL300008419650	0	45	0.0	-36.29	357.16	4.04	-32.25
O=C([O-])C1(C(=O)NC2=CC=C(C3=NNC(C(F)(F)F)=C3)C=C2)C[NH2+]CCO1	REAL300008419653	0	42	0.0	-50.10	358.75	4.46	-45.64
O=C([O-])C1(C(=O)NC2=CC=C(C3=CC(C(F)(F)F)=NN3)C=C2)C[NH2+]CCO1	REAL300008419653	1	42	0.0	-53.08	358.09	4.46	-48.62
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2=NNC(C(F)(F)F)=C2)C=C1	REAL300008419654	0	40	0.0	-65.32	351.48	4.00	-61.32
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2=CC(C(F)(F)F)=NN2)C=C1	REAL300008419654	1	40	0.0	-66.53	350.82	4.00	-62.53
[NH3+][C@@H](CC(=O)NC1=CC=C(C2=NNC(C(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300008419655	0	37	0.0	-34.51	329.00	3.38	-31.13
[NH3+][C@@H](CC(=O)NC1=CC=C(C2=CC(C(F)(F)F)=NN2)C=C1)C(=O)[O-]	REAL300008419655	1	37	0.0	-36.73	328.04	3.38	-33.35
CC1=CC=CC=C1S(=O)(=O)N1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL300008419657	0	50	0.0	-54.75	373.87	3.74	-51.01
CC1=CC=CC=C1S(=O)(=O)N1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL300008419658	0	48	0.0	-67.73	367.48	3.07	-64.66
CC1=CC=CC=C1S(=O)(=O)N1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL300008419659	0	45	0.0	-38.42	348.38	2.66	-35.76
O=C([O-])C1(C(=O)N2C[C@@]3(CO)CCC[C@@]3(CO)C2)C[NH2+]CCO1	REAL300008419661	0	47	0.0	-58.33	340.67	-0.68	-59.01
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@]2(CO)CCC[C@@]2(CO)C1	REAL300008419662	0	45	0.0	-61.53	334.67	-1.35	-62.88
COC(=O)CC[C@H]1C[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL300008419664	0	44	0.0	-54.35	349.69	4.30	-50.05
CS(=O)(=O)CCN1C=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=N1	REAL300008419666	0	41	0.0	-61.14	346.20	-0.38	-61.52
CS(=O)(=O)CCN1C=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=N1	REAL300008419667	0	39	0.0	-72.61	339.03	-0.86	-73.47
CS(=O)(=O)CCN1C=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=N1	REAL300008419668	0	36	0.0	-43.91	316.65	-1.47	-45.38
O=C([O-])C1(C(=O)NC2=CC(OC(F)(F)F)=CC=C2O)C[NH2+]CCO1	REAL300008419670	0	37	0.0	-48.29	314.41	0.52	-47.77
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(OC(F)(F)F)=CC=C1O	REAL300008419671	0	35	0.0	-61.89	307.95	0.06	-61.83
[NH3+][C@@H](CC(=O)NC1=CC(OC(F)(F)F)=CC=C1O)C(=O)[O-]	REAL300008419672	0	32	0.0	-33.18	285.17	-0.55	-33.73
O=C([O-])C1(C(=O)NCC2=CC=CC(Br)=N2)C[NH2+]CCO1	REAL300008419675	0	34	0.0	-48.29	301.32	2.34	-45.95
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=CC(Br)=N1	REAL300008419676	0	32	0.0	-59.67	294.14	1.79	-57.88
[NH3+][C@@H](CC(=O)NCC1=CC=CC(Br)=N1)C(=O)[O-]	REAL300008419677	0	29	0.0	-33.27	271.75	1.19	-32.08
CC1=CC=C(C2=CN=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)S2)C=C1	REAL300008419682	0	41	0.0	-51.34	344.66	6.41	-44.93
CC1=CC=C(C2=CN=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])S2)C=C1	REAL300008419683	1	39	0.0	-64.91	337.48	5.95	-58.96
CC1=CC=C(C2=CN=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])S2)C=C1	REAL300008419684	0	36	0.0	-35.23	315.25	5.33	-29.90
CC1=NC(C2=CC=C(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C=C2)=NN1	REAL300008419686	0	44	0.0	-57.58	362.02	4.41	-53.17
CC1=NC(C2=CC=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2)=NN1	REAL300008419687	0	42	0.0	-67.02	354.85	3.87	-63.15
CC1=NC(C2=CC=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2)=NN1	REAL300008419688	0	39	0.0	-38.49	332.46	3.27	-35.22
C[C@@H]1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C[C@H](C)C1(F)F	REAL300008419691	0	41	0.0	-46.68	307.82	4.87	-41.81
COC(=O)[C@H]1CC[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL300008419693	0	44	0.0	-53.64	341.88	3.99	-49.65
COC(=O)CCCCCCCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419695	0	55	0.0	-54.23	430.94	6.94	-47.29
COC(=O)CCCCCCCCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419696	0	53	0.0	-63.74	423.76	6.38	-57.36
COC(=O)CCCCCCCCCNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419697	0	50	0.0	-35.45	400.97	5.79	-29.66
O=C([O-])C1(C(=O)N2CCCC(NCC(F)F)C2)C[NH2+]CCO1	REAL300008419699	0	43	0.0	-48.85	327.47	2.63	-46.22
CC1=CC=CC(C)=C1N(C(=O)CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(C)C	REAL300008419700	0	54	0.0	-57.17	401.12	6.59	-50.58
CC1=CC=CC(C)=C1N(C(=O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C	REAL300008419701	0	52	0.0	-64.25	394.17	6.19	-58.06
CC1=CC=CC(C)=C1N(C(=O)CNC(=O)C[C@H]([NH3+])C(=O)[O-])C(C)C	REAL300008419702	0	49	0.0	-37.07	371.72	5.43	-31.64
CC1=C(Br)C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C(C)S1	REAL300008419704	0	38	0.0	-47.36	334.34	4.62	-42.74
CC1=C(Br)C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C(C)S1	REAL300008419705	0	36	0.0	-57.47	327.82	4.12	-53.35
CC1=C(Br)C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])=C(C)S1	REAL300008419706	0	33	0.0	-30.39	304.76	3.47	-26.92
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN(C2=CC(Cl)=CC(C(F)(F)F)=C2)CC1	REAL300008419708	0	45	0.0	-61.72	376.63	5.53	-56.19
[NH3+][C@@H](CC(=O)N1CCN(C2=CC(Cl)=CC(C(F)(F)F)=C2)CC1)C(=O)[O-]	REAL300008419709	0	42	0.0	-32.42	356.65	5.13	-27.29
COC(=O)C1=CC(Br)=C(C)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL300008419710	0	39	0.0	-66.80	342.25	5.04	-61.76
COC(=O)C1=CC(Br)=C(C)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])=C1	REAL300008419711	0	36	0.0	-35.01	320.13	4.41	-30.60
C[C@H]1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC2=CC=C(Cl)C=C21	REAL300008419712	0	45	0.0	-44.41	339.15	7.89	-36.52
C[C@H]1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=CC=C(Cl)C=C21	REAL300008419713	0	43	0.0	-61.39	333.60	7.35	-54.04
C[C@H]1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=CC=C(Cl)C=C21	REAL300008419714	0	40	0.0	-31.52	313.95	6.93	-24.59
CCCN(CC1=CC=C(F)C=C1F)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419716	0	44	0.0	-45.83	343.34	7.16	-38.67
CCCN(CC1=CC=C(F)C=C1F)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419717	0	42	0.0	-61.15	341.83	6.88	-54.27
CCCN(CC1=CC=C(F)C=C1F)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419718	0	39	0.0	-34.39	322.56	6.41	-27.98
CC(CCC1=CC=NC=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419720	0	43	0.0	-53.52	340.95	4.41	-49.11
O=C([O-])C1(C(=O)NC2=CC(OC3CC3)=CC=N2)C[NH2+]CCO1	REAL300008419722	0	39	0.0	-51.68	315.71	4.15	-47.53
O=C([O-])C1(C(=O)N2CCO[C@H]3COC[C@H]3C2)C[NH2+]CCO1	REAL300008419724	0	41	0.0	-48.26	283.78	2.79	-45.47
O=C([O-])C1(C(=O)NCCCC2=NC(C3=CC=CC=C3)=NO2)C[NH2+]CCO1	REAL300008419726	0	46	0.0	-56.00	378.80	3.88	-52.12
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCC1=NC(C2=CC=CC=C2)=NO1	REAL300008419727	0	44	0.0	-66.64	371.61	3.32	-63.32
[NH3+][C@@H](CC(=O)NCCCC1=NC(C2=CC=CC=C2)=NO1)C(=O)[O-]	REAL300008419728	0	41	0.0	-38.56	349.23	2.72	-35.84
O=C([O-])C1(C(=O)N2CCOC(C3=CC=CC4=CC=CC=C43)C2)C[NH2+]CCO1	REAL300008419730	0	49	0.0	-49.16	371.09	7.31	-41.85
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOC(C2=CC=CC3=CC=CC=C32)C1	REAL300008419731	0	47	0.0	-62.96	366.00	6.71	-56.25
[NH3+][C@@H](CC(=O)N1CCOC(C2=CC=CC3=CC=CC=C32)C1)C(=O)[O-]	REAL300008419732	0	44	0.0	-33.15	346.38	6.27	-26.88
COC(=O)CCOCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419734	0	41	0.0	-52.83	335.91	1.58	-51.25
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C2=CC=C(Br)C=C2[C@H]2CCCC[C@H]21	REAL300008419736	0	44	0.0	-58.08	342.42	7.45	-50.63
[NH3+][C@@H](CC(=O)N1C2=CC=C(Br)C=C2[C@H]2CCCC[C@H]21)C(=O)[O-]	REAL300008419737	0	41	0.0	-30.50	327.54	7.17	-23.33
O=C([O-])C1(C(=O)N2CCN3C(=NC4=C3CCCCC4)C2)C[NH2+]CCO1	REAL300008419739	0	49	0.0	-59.49	356.47	6.47	-53.02
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCN2C(=NC3=C2CCCCC3)C1	REAL300008419740	0	47	0.0	-62.00	351.78	5.87	-56.13
[NH3+][C@@H](CC(=O)N1CCN2C(=NC3=C2CCCCC3)C1)C(=O)[O-]	REAL300008419741	0	44	0.0	-36.10	332.12	5.41	-30.69
O=C([O-])C1(C(=O)N2CCC3=C(C=CN=C3Cl)C2)C[NH2+]CCO1	REAL300008419743	0	38	0.0	-51.15	305.36	4.45	-46.70
CC(C)CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C1=CC=CC=C1Br	REAL300008419745	0	48	0.0	-57.58	364.56	7.82	-49.76
CC(C)CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(C)C1=CC=CC=C1Br	REAL300008419746	0	45	0.0	-30.13	344.59	7.40	-22.73
CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419747	0	51	0.0	-58.55	395.16	6.22	-52.33
CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419748	0	48	0.0	-31.30	372.81	5.64	-25.66
CC(O)CC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL300008419750	0	45	0.0	-49.07	328.34	2.51	-46.56
O=C([O-])C1(C(=O)NCCC2=CNC3=CC=C([N+](=O)[O-])C=C23)C[NH2+]CCO1	REAL300008419753	0	44	0.0	-53.60	366.40	5.18	-48.42
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCC1=CNC2=CC=C([N+](=O)[O-])C=C12	REAL300008419754	0	42	0.0	-66.31	359.22	4.63	-61.68
[NH3+][C@@H](CC(=O)NCCC1=CNC2=CC=C([N+](=O)[O-])C=C12)C(=O)[O-]	REAL300008419755	0	39	0.0	-40.03	336.99	4.01	-36.02
COC1=CC=C(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)C=C1OC	REAL300008419757	0	50	0.0	-56.50	378.14	5.59	-50.91
COC1=CC=C(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)C=C1OC	REAL300008419758	0	48	0.0	-64.39	373.31	4.99	-59.40
COC1=CC=C(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C2)C=C1OC	REAL300008419759	0	45	0.0	-35.98	354.76	4.55	-31.43
O=C([O-])C1(C(=O)N2CCC(S(=O)(=O)C3=CC=CC=C3)CC2)C[NH2+]CCO1	REAL300008419761	0	48	0.0	-58.40	374.94	4.17	-54.23
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(S(=O)(=O)C2=CC=CC=C2)CC1	REAL300008419762	0	46	0.0	-71.24	368.91	3.64	-67.60
[NH3+][C@@H](CC(=O)N1CCC(S(=O)(=O)C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300008419763	0	43	0.0	-39.79	350.03	3.22	-36.57
CC(C)(F)COC1=CC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=C1	REAL300008419765	0	52	0.0	-53.57	395.06	7.65	-45.92
CC(C)(F)COC1=CC=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=C1	REAL300008419766	0	50	0.0	-60.97	390.25	7.03	-53.94
CC(C)(F)COC1=CC=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=C1	REAL300008419767	0	47	0.0	-34.51	370.60	6.58	-27.93
[NH3+]C1CN(C(=O)C2(C(=O)[O-])CNCCO2)CC12CCS(=O)(=O)CC2	REAL300008419769	1	47	0.0	-98.50	345.26	-2.23	-100.73
COC(=O)CCCCN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419774	0	43	0.0	-53.82	337.46	5.01	-48.81
COC1=CC2=C(C(OC)=C1)C(C)(C)N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2	REAL300008419776	0	51	0.0	-63.04	372.56	5.29	-57.75
COC1=CC2=C(C(OC)=C1)C(C)(C)N(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2	REAL300008419777	0	48	0.0	-34.37	355.13	4.92	-29.45
O=C([O-])C1(C(=O)NCC23CC[NH2+]C2CCCC3)CNCCO1	REAL300008419779	1	47	0.0	-75.20	335.78	1.72	-73.48
O=C([O-])C1(C(=O)N2CCC3=NC(C(F)(F)F)=NC=C3C2)C[NH2+]CCO1	REAL300008419780	0	40	0.0	-52.45	326.88	4.20	-48.25
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=NC(C(F)(F)F)=NC=C2C1	REAL300008419781	0	38	0.0	-65.39	322.09	3.58	-61.81
[NH3+][C@@H](CC(=O)N1CCC2=NC(C(F)(F)F)=NC=C2C1)C(=O)[O-]	REAL300008419782	0	35	0.0	-37.19	302.31	3.17	-34.02
CC1=CC=C(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL300008419785	0	49	0.0	-60.89	387.43	8.14	-52.75
CC1=CC=C(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL300008419786	0	46	0.0	-32.74	365.02	7.54	-25.20
N#CC1=CC=C(CC2CCCCN2C(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL300008419788	0	47	0.0	-62.34	366.87	7.72	-54.62
N#CC1=CC=C(CC2CCCCN2C(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL300008419789	0	44	0.0	-35.99	346.11	7.22	-28.77
CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419791	0	51	0.0	-65.81	395.16	6.22	-59.59
CCOC(=O)[C@H](CC1CCCCC1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419792	0	48	0.0	-35.37	372.82	5.65	-29.72
CC1CN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC2=CC(Br)=CC=C21	REAL300008419794	0	42	0.0	-50.88	337.80	7.26	-43.62
CC1CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=CC(Br)=CC=C21	REAL300008419795	0	40	0.0	-58.39	329.54	6.32	-52.07
CC1CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2=CC(Br)=CC=C21	REAL300008419796	0	37	0.0	-31.67	309.93	5.87	-25.80
COC(=O)[C@@H]1CN(C(=O)C2(C(=O)[O-])CNCCO2)C[C@H]1C[NH3+]	REAL300008419798	1	43	0.0	-86.05	333.24	0.20	-85.85
O=C([O-])C1(C(=O)NC2CCC(N3CCCC3=O)CC2)C[NH2+]CCO1	REAL300008419799	0	49	0.0	-59.49	355.63	4.03	-55.46
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCC(N2CCCC2=O)CC1	REAL300008419800	0	47	0.0	-68.87	348.45	3.50	-65.37
O=C([O-])C1(C(=O)NC2CCC3(CC2)COCCO3)C[NH2+]CCO1	REAL300008419802	0	47	0.0	-52.96	346.00	2.39	-50.57
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCC2(CC1)COCCO2	REAL300008419803	0	45	0.0	-62.21	334.39	2.30	-59.91
CC1(C)C[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C2=CC(F)=CC=C2O1	REAL300008419805	0	46	0.0	-45.53	348.07	4.70	-40.83
CC1(C)C[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC(F)=CC=C2O1	REAL300008419806	0	44	0.0	-59.57	345.63	4.18	-55.39
CC1(C)C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC(F)=CC=C2O1	REAL300008419807	0	41	0.0	-32.47	323.44	3.56	-28.91
CN1C(=O)NC(C2CCN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CC2)C1=O	REAL300008419809	0	47	0.0	-51.51	355.04	2.21	-49.30
CN1C(=O)NC(C2CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2)C1=O	REAL300008419810	0	45	0.0	-68.22	349.28	1.69	-66.53
CN1C(=O)NC(C2CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC2)C1=O	REAL300008419811	0	42	0.0	-39.48	329.68	1.20	-38.28
CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC(C)=CC(OC)=C1	REAL300008419813	0	46	0.0	-60.76	359.97	4.55	-56.21
COC(=O)CC1CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1(C)C	REAL300008419815	0	47	0.0	-55.09	361.79	4.59	-50.50
COC(=O)CC1CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1(C)C	REAL300008419816	0	45	0.0	-64.30	354.37	4.06	-60.24
CC1(C)C2CCC13CCN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C3C2	REAL300008419818	0	49	0.0	-45.16	321.73	6.55	-38.61
CN(CC1=CN=C(N2C=CC=N2)S1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419820	0	41	0.0	-49.16	341.78	5.32	-43.84
CN(CC1=CN=C(N2C=CC=N2)S1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419821	0	39	0.0	-61.91	338.65	4.66	-57.25
CN(CC1=CN=C(N2C=CC=N2)S1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419822	0	36	0.0	-38.07	320.27	4.23	-33.84
O=C([O-])C1(C(=O)N2CCC3=CC4=C(C=C3C2)CCCC4)C[NH2+]CCO1	REAL300008419824	0	49	0.0	-50.91	359.04	8.37	-42.54
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2=CC3=C(C=C2C1)CCCC3	REAL300008419825	0	47	0.0	-57.55	354.29	7.78	-49.77
[NH3+][C@@H](CC(=O)N1CCC2=CC3=C(C=C2C1)CCCC3)C(=O)[O-]	REAL300008419826	0	44	0.0	-30.52	334.42	7.32	-23.20
COCCOCCOCCOCCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419828	0	56	0.0	-55.19	446.61	1.39	-53.80
COCCOCCOCCOCCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419829	0	54	0.0	-65.82	439.42	0.84	-64.98
COCCOCCOCCOCCCNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419830	0	51	0.0	-37.22	416.63	0.24	-36.98
O=C([O-])C1(C(=O)NC2CCCC(F)(F)CC2)C[NH2+]CCO1	REAL300008419832	0	41	0.0	-50.23	307.54	3.81	-46.42
CC[N@@H+]1CC[C@@H]2OCCN(C(=O)C3(C(=O)[O-])CNCCO3)[C@@H]2C1	REAL300008419836	1	48	0.0	-57.24	337.38	2.89	-54.35
CC[N@H+]1CC[C@@H]2OCCN(C(=O)C3(C(=O)[O-])CNCCO3)[C@@H]2C1	REAL300008419836	1	48	0.0	-52.39	322.65	3.23	-49.16
CC[N@@H+]1CC[C@@H]2OCCN(C(=O)C3CCC4(CC4C(=O)[O-])C3)[C@@H]2C1	REAL300008419837	0	52	0.0	-90.19	375.42	8.85	-81.34
CC[N@H+]1CC[C@@H]2OCCN(C(=O)C3CCC4(CC4C(=O)[O-])C3)[C@@H]2C1	REAL300008419837	1	52	0.0	-60.25	358.22	9.04	-51.21
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC21CCOCC1	REAL300008419838	0	55	0.0	-63.64	423.85	2.82	-60.82
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC21CCOCC1	REAL300008419839	0	52	0.0	-36.28	401.06	2.23	-34.05
CCOC(=O)C12CC(CNC(=O)C3(C(=O)[O-])C[NH2+]CCO3)(C1)OC21CCC1	REAL300008419840	0	53	0.0	-50.64	410.09	4.62	-46.02
CCOC(=O)C12CC(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])(C1)OC21CCC1	REAL300008419841	0	51	0.0	-65.54	402.84	4.09	-61.45
CCOC(=O)C12CC(CNC(=O)C[C@H]([NH3+])C(=O)[O-])(C1)OC21CCC1	REAL300008419842	0	48	0.0	-34.75	380.38	3.52	-31.23
CC1=[NH+]C=C(CNC(=O)C2CCC3(CC3C(=O)[O-])C2)C(N)=N1	REAL300008419844	1	42	0.0	-75.09	340.58	5.32	-69.77
O=C([O-])C1(C(=O)NC2=CC(Br)=C3OCCOC3=C2)C[NH2+]CCO1	REAL300008419845	0	38	0.0	-51.34	323.76	3.31	-48.03
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC(Br)=C2OCCOC2=C1	REAL300008419846	0	36	0.0	-65.36	316.49	2.84	-62.52
[NH3+][C@@H](CC(=O)NC1=CC(Br)=C2OCCOC2=C1)C(=O)[O-]	REAL300008419847	0	33	0.0	-35.63	294.40	2.22	-33.41
CO[C@@H]1CCCCC[C@H]1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419849	0	45	0.0	-53.57	329.93	3.27	-50.30
O=C([O-])C1(C(=O)NCC2=CN3C=CC=C(Br)C3=N2)C[NH2+]CCO1	REAL300008419851	0	38	0.0	-52.35	333.18	4.74	-47.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CN2C=CC=C(Br)C2=N1	REAL300008419852	0	36	0.0	-62.90	326.03	4.20	-58.70
[NH3+][C@@H](CC(=O)NCC1=CN2C=CC=C(Br)C2=N1)C(=O)[O-]	REAL300008419853	0	33	0.0	-37.55	303.79	3.58	-33.97
O=C([O-])C1(C(=O)N2CCC(C3CC3(F)F)CC2)C[NH2+]CCO1	REAL300008419855	0	42	0.0	-46.81	320.81	5.81	-41.00
O=C([O-])C1(C(=O)N2CCC(N3N=CC4=CC=CC=C43)CC2)C[NH2+]CCO1	REAL300008419857	0	48	0.0	-57.01	366.10	6.66	-50.35
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(N2N=CC3=CC=CC=C32)CC1	REAL300008419858	0	46	0.0	-67.27	360.32	6.16	-61.11
[NH3+][C@@H](CC(=O)N1CCC(N2N=CC3=CC=CC=C32)CC1)C(=O)[O-]	REAL300008419859	0	43	0.0	-36.86	341.02	5.73	-31.13
O=C([O-])C1(C(=O)NCC2=CC=C(C(F)(F)F)C=C2Cl)C[NH2+]CCO1	REAL300008419861	0	38	0.0	-54.58	338.02	5.09	-49.49
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C(C(F)(F)F)C=C1Cl	REAL300008419862	0	36	0.0	-63.20	330.87	4.55	-58.65
[NH3+][C@@H](CC(=O)NCC1=CC=C(C(F)(F)F)C=C1Cl)C(=O)[O-]	REAL300008419863	0	33	0.0	-34.23	308.46	3.95	-30.28
O=C([O-])C1(C(=O)NCC2C(F)(F)C23CCCC3)C[NH2+]CCO1	REAL300008419865	0	42	0.0	-47.69	332.32	4.74	-42.95
CN(CC1=CC=C(F)C(C(F)(F)F)=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419867	0	41	0.0	-49.15	338.41	6.79	-42.36
CN(CC1=CC=C(F)C(C(F)(F)F)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419868	0	39	0.0	-60.88	335.33	6.12	-54.76
CN(CC1=CC=C(F)C(C(F)(F)F)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419869	0	36	0.0	-37.34	316.78	5.70	-31.64
CC1=NC(C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=CC=C2)=NO1	REAL300008419871	0	41	0.0	-62.71	348.18	2.58	-60.13
CC1=NC(C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C2=CC=CC=C2)=NO1	REAL300008419872	0	38	0.0	-34.07	325.79	1.97	-32.10
O=C([O-])C1(C(=O)N2C[C@@H](F)[C@@H](C3=CC=CC=C3)C2)C[NH2+]CCO1	REAL300008419875	0	42	0.0	-58.91	321.47	6.34	-52.57
CC(C)(C1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1)S(C)(=O)=O	REAL300008419877	0	47	0.0	-66.04	367.84	2.58	-63.46
CC(C)(C1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1)S(C)(=O)=O	REAL300008419878	0	45	0.0	-75.47	360.73	2.12	-73.35
CC(C)(C1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1)S(C)(=O)=O	REAL300008419879	0	42	0.0	-45.06	338.23	1.50	-43.56
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL300008419881	0	45	0.0	-54.55	375.51	5.43	-49.12
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1	REAL300008419882	0	43	0.0	-68.10	368.42	4.95	-63.15
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1	REAL300008419883	0	40	0.0	-38.40	346.47	4.36	-34.04
CN(C)CC1=NC2=CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)=CC=C2N1	REAL300008419884	0	46	0.0	-52.15	362.59	1.79	-50.36
CN(C)CC1=NC2=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC=C2N1	REAL300008419885	0	44	0.0	-65.51	356.11	1.15	-64.36
CN(C)CC1=NC2=CC=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C2N1	REAL300008419885	1	44	0.0	-68.50	356.03	1.15	-67.35
CN(C)CC1=NC2=CC(NC(=O)C[C@H]([NH3+])C(=O)[O-])=CC=C2N1	REAL300008419886	0	41	0.0	-39.13	333.08	0.70	-38.43
CN(C)CC1=NC2=CC=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C=C2N1	REAL300008419886	1	41	0.0	-37.52	332.85	0.72	-36.80
C[NH+](C)CC1=NC2=CC(NC(=O)C3CCC4(CC4C(=O)[O-])C3)=CC=C2N1	REAL300008419887	1	50	0.0	-88.52	393.71	8.76	-79.76
CC(C)(C)COC1=CC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=C1	REAL300008419889	0	55	0.0	-50.85	408.15	8.20	-42.65
CC(C)(C)COC1=CC=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=C1	REAL300008419890	0	53	0.0	-58.68	403.40	7.61	-51.07
CC(C)(C)COC1=CC=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=C1	REAL300008419891	0	50	0.0	-31.38	383.09	7.16	-24.22
CO[C@@H]1CCO[C@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL300008419893	0	43	0.0	-54.37	332.87	0.77	-53.60
CN1C=CN=C1S(C)(=O)=NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419895	0	37	0.0	-54.57	309.88	0.98	-53.59
O=C([O-])C1(C(=O)NC2=CN(CC3=CC=C(F)C=C3)N=C2)C[NH2+]CCO1	REAL300008419897	0	42	0.0	-54.53	348.88	5.16	-49.37
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300008419898	0	40	0.0	-67.59	341.71	4.69	-62.90
[NH3+][C@@H](CC(=O)NC1=CN(CC2=CC=C(F)C=C2)N=C1)C(=O)[O-]	REAL300008419899	0	37	0.0	-38.88	319.47	4.07	-34.81
CN(CC1=NN(C)C=C1Br)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419902	0	38	0.0	-50.54	318.83	4.04	-46.50
CN(CC1=NN(C)C=C1Br)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419903	0	36	0.0	-59.90	312.42	3.26	-56.64
CN(CC1=NN(C)C=C1Br)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419904	0	33	0.0	-32.57	293.29	2.83	-29.74
CN1N=C(C2CCC[NH2+]C2)N=C1NC(=O)C1(C(=O)[O-])CNCCO1	REAL300008419906	1	46	0.0	-73.99	359.83	3.66	-70.33
O=C([O-])C1(C(=O)NC2=NN(C3CCNC3=O)C=C2)C[NH2+]CCO1	REAL300008419908	0	40	0.0	-55.01	322.40	0.56	-54.45
COC1(C(F)(F)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCC1	REAL300008419910	0	42	0.0	-51.60	328.14	2.32	-49.28
O=C([O-])C1(C(=O)NC2CCCC=C2Br)C[NH2+]CCO1	REAL300008419912	0	36	0.0	-44.54	286.79	3.74	-40.80
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCC=C1Br	REAL300008419913	0	34	0.0	-56.35	286.70	3.26	-53.09
O=C([O-])C1(C(=O)NC2=NC3=CC4=C(C=C3S2)OCO4)C[NH2+]CCO1	REAL300008419915	0	37	0.0	-51.48	316.73	2.68	-48.80
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NC2=CC3=C(C=C2S1)OCO3	REAL300008419916	1	35	0.0	-67.79	309.56	2.21	-65.58
[NH3+][C@@H](CC(=O)NC1=NC2=CC3=C(C=C2S1)OCO3)C(=O)[O-]	REAL300008419917	0	32	0.0	-36.86	287.17	1.62	-35.24
O=C([O-])C1(C(=O)NC2=CC=C3NC(=O)C(F)(F)C3=C2)C[NH2+]CCO1	REAL300008419919	0	37	0.0	-57.90	313.79	2.07	-55.83
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300008419920	0	35	0.0	-68.25	306.77	1.60	-66.65
CCN1N=C(C(C)(C)C)C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419922	0	47	0.0	-51.20	363.03	5.50	-45.70
O=C([O-])C1(C(=O)NC2CC3CC2CC3(F)F)C[NH2+]CCO1	REAL300008419924	0	39	0.0	-50.95	302.95	3.92	-47.03
O=C([O-])C1(C(=O)NC(CO)CC2CCOC2)C[NH2+]CCO1	REAL300008419926	0	43	0.0	-51.54	331.31	-0.76	-52.30
CC(C)N1C=CC(C(C)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL300008419928	0	44	0.0	-52.91	347.49	3.65	-49.26
O=C([O-])C1(C(=O)NC2=CC=C(C3CCC(=O)N3)C=C2)C[NH2+]CCO1	REAL300008419931	0	43	0.0	-53.85	342.22	3.00	-50.85
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=C(C2CCC(=O)N2)C=C1	REAL300008419932	0	41	0.0	-66.45	334.96	2.55	-63.90
COC(=O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=CC=C(OCC(F)F)C=C1	REAL300008419934	0	46	0.0	-65.78	393.75	4.74	-61.04
COC(=O)C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C1=CC=C(OCC(F)F)C=C1	REAL300008419935	0	43	0.0	-37.86	371.34	4.14	-33.72
CCOC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419936	0	51	0.0	-48.95	407.00	5.78	-43.17
CCOC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419937	0	49	0.0	-61.61	402.76	5.33	-56.28
CCOC(=O)C(CC1=CC=C(OC)C=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419938	0	46	0.0	-37.15	380.32	4.73	-32.42
C=CCSCC(NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(=O)OC	REAL300008419940	0	42	0.0	-48.98	355.17	4.44	-44.54
C=CCSCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)OC	REAL300008419941	0	40	0.0	-60.15	350.94	3.92	-56.23
O=C([O-])C1(C(=O)N[C@H]2CC3(CCCC3)OC3=CC=C(Cl)C=C32)C[NH2+]CCO1	REAL300008419943	0	50	0.0	-54.22	387.96	6.61	-47.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21	REAL300008419944	0	48	0.0	-64.27	380.79	6.07	-58.20
[NH3+][C@@H](CC(=O)N[C@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300008419945	0	45	0.0	-32.93	364.35	5.53	-27.40
O=C([O-])C1(C(=O)N[C@@H]2CC3(CCCC3)OC3=CC=C(Cl)C=C32)C[NH2+]CCO1	REAL300008419946	0	50	0.0	-54.71	387.12	7.19	-47.52
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21	REAL300008419947	0	48	0.0	-60.24	387.86	6.17	-54.07
[NH3+][C@@H](CC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300008419948	0	45	0.0	-31.30	358.63	5.34	-25.96
CCOC(=O)C(CC1=CC=C(C#N)C=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419949	0	48	0.0	-61.07	398.21	6.86	-54.21
CCOC(=O)C(CC1=CC=C(C#N)C=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419950	0	46	0.0	-67.64	394.08	6.43	-61.21
CCOC(=O)C(CC1=CC=C(C#N)C=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419951	0	43	0.0	-41.13	371.23	5.84	-35.29
O=C([O-])C1(C(=O)NC2=NC=CC3=CC=CC=C32)C[NH2+]CCO1	REAL300008419953	0	37	0.0	-52.37	298.01	5.54	-46.83
CCC1=CC=C(C(=O)OC)C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419955	0	44	0.0	-50.56	351.67	5.75	-44.81
CCC1=CC=C(C(=O)OC)C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419956	0	42	0.0	-67.15	344.39	5.31	-61.84
O=C([O-])C1(C(=O)NC2=NC=CC3=CC=C(Br)C=C32)C[NH2+]CCO1	REAL300008419958	0	37	0.0	-51.75	319.28	6.15	-45.60
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=NC=CC2=CC=C(Br)C=C21	REAL300008419959	0	35	0.0	-64.02	312.10	5.67	-58.35
[NH3+][C@@H](CC(=O)NC1=NC=CC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300008419960	0	32	0.0	-34.80	289.86	5.05	-29.75
COC(=O)C[C@H](COCC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419962	0	51	0.0	-52.77	410.74	5.31	-47.46
COC(=O)C[C@H](COCC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419963	0	49	0.0	-64.68	406.78	5.22	-59.46
COC(=O)C[C@H](COCC1=CC=CC=C1)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419964	0	46	0.0	-36.79	384.55	4.60	-32.19
COC[C@@H](CC(=O)OC)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419966	0	41	0.0	-58.98	332.26	1.71	-57.27
COC1=CC=CC=C1C(CF)NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419968	0	42	0.0	-50.46	334.11	4.04	-46.42
CC1C([NH+]2CCCC2)CCN1C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL300008419971	0	51	0.0	-71.16	371.86	10.19	-60.97
COC1=NSC=C1CN(C)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008419972	0	38	0.0	-48.42	310.42	1.53	-46.89
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](C1=CC=C(Br)C=C1)C(F)F	REAL300008419975	0	36	0.0	-64.02	327.37	4.78	-59.24
[NH3+][C@@H](CC(=O)N[C@H](C1=CC=C(Br)C=C1)C(F)F)C(=O)[O-]	REAL300008419976	0	33	0.0	-35.17	305.14	4.17	-31.00
COC1=CC=CC(C(CF)NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL300008419977	0	42	0.0	-51.30	335.54	3.91	-47.39
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](C1=CC=C(Br)C=C1)C(F)F	REAL300008419979	0	36	0.0	-63.62	325.31	4.86	-58.76
[NH3+][C@@H](CC(=O)N[C@@H](C1=CC=C(Br)C=C1)C(F)F)C(=O)[O-]	REAL300008419980	0	33	0.0	-35.34	303.08	4.23	-31.11
COCCCCN(CC1=CC=CC(O)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008419981	0	50	0.0	-57.72	394.46	3.54	-54.18
COCCCCN(CC1=CC=CC(O)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008419982	0	47	0.0	-35.44	376.14	3.14	-32.30
CN1CC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL300008419984	0	45	0.0	-61.69	363.21	3.73	-57.96
CN1CC[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL300008419985	1	42	0.0	-33.05	340.83	3.13	-29.92
C[N@@H+]1CC[C@@H](NC(=O)C2CCC3(CC3C(=O)[O-])C2)[C@@H]1C1=CC=C(F)C=C1	REAL300008419986	1	51	0.0	-85.71	388.62	9.82	-75.89
C[N@H+]1CC[C@@H](NC(=O)C2CCC3(CC3C(=O)[O-])C2)[C@@H]1C1=CC=C(F)C=C1	REAL300008419986	1	51	0.0	-88.84	397.79	10.63	-78.21
CCOC(=O)[C@H]1CCC[C@@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL300008419988	0	47	0.0	-52.42	363.74	4.93	-47.49
CCOC(=O)[C@H]1CCC[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL300008419989	0	45	0.0	-61.73	356.58	4.38	-57.35
CC(C)N1C(=O)C[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@H]1C1=CC=C(Cl)C(F)=C1	REAL300008419992	0	50	0.0	-66.73	417.07	6.26	-60.47
CC(C)N1C(=O)C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])[C@H]1C1=CC=C(Cl)C(F)=C1	REAL300008419993	0	47	0.0	-38.67	394.74	5.63	-33.04
C=CCOC(=O)N1CCCC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL300008419994	0	47	0.0	-58.13	369.91	3.54	-54.59
C=CCOC(=O)N1CCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1	REAL300008419995	0	45	0.0	-64.99	362.72	2.99	-62.00
CCOC(=O)[C@H]1CC[C@H](NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL300008419997	0	47	0.0	-51.74	363.77	4.93	-46.81
CCOC(=O)[C@H]1CC[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL300008419998	0	45	0.0	-62.87	356.58	4.38	-58.49
CCOCCN(CC1=CC=CC(O)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008420000	0	47	0.0	-57.37	370.69	3.72	-53.65
CCOCC(=O)NCCNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008423007	0	42	0.0	-58.84	340.67	0.16	-58.68
N#CC1=CC=CC(NC(=O)CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL300008423009	0	40	0.0	-60.26	338.65	2.47	-57.79
N#CC1=CC=CC(NC(=O)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL300008423010	0	38	0.0	-70.58	331.74	1.91	-68.67
CCC1CCCC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL300008423012	0	50	0.0	-49.83	357.06	5.80	-44.03
CC1=C(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(C(F)(F)F)=CO1	REAL300008423014	0	41	0.0	-56.25	345.52	4.16	-52.09
CC1=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C(F)(F)F)=CO1	REAL300008423015	0	39	0.0	-64.82	338.35	3.61	-61.21
CC1=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C(C(F)(F)F)=CO1	REAL300008423016	0	36	0.0	-35.80	316.11	2.99	-32.81
CC(C)CN1C=CC(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=N1	REAL300008423018	0	44	0.0	-50.49	346.16	3.80	-46.69
CC(C)CN1N=CC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008423020	0	44	0.0	-51.39	342.39	3.21	-48.18
CC(C)(C)C1(CNC(=O)C2(C(=O)[O-])CNCCO2)CC[NH2+]C1	REAL300008423022	1	49	0.0	-57.34	343.17	1.80	-55.54
CCC1=C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N(C2=CC=CC=C2)N1C	REAL300008423024	0	47	0.0	-66.97	385.32	5.52	-61.45
CCC1=C(NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)N(C2=CC=CC=C2)N1C	REAL300008423025	0	44	0.0	-40.44	362.94	4.88	-35.56
CCC1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(F)=C1	REAL300008423027	0	41	0.0	-48.12	333.46	5.15	-42.97
O=C([O-])C1(C(=O)NCCN2N=NC3=CC=CC=C32)C[NH2+]CCO1	REAL300008423030	0	40	0.0	-60.63	329.35	2.35	-58.28
CC(F)(F)C1CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL300008423032	0	41	0.0	-46.92	307.16	5.00	-41.92
O=C([O-])C1(C(=O)NCC2CCCC3=NC=CN32)C[NH2+]CCO1	REAL300008423034	0	42	0.0	-58.33	321.16	4.32	-54.01
O=C([O-])C1CC12CCC(C(=O)NCC1CCCC3=[NH+]C=CN31)C2	REAL300008423035	1	46	0.0	-63.99	351.28	9.15	-54.84
O=C([O-])C1(C(=O)NCC2=COC3=CC=C(F)C=C23)C[NH2+]CCO1	REAL300008423036	0	38	0.0	-57.58	319.22	4.11	-53.47
O=C([O-])C1(C(=O)NCC2=CC=C3CCCCC3=C2F)C[NH2+]CCO1	REAL300008423038	0	45	0.0	-56.38	352.13	6.16	-50.22
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC=C2CCCCC2=C1F	REAL300008423039	0	43	0.0	-62.40	344.95	5.61	-56.79
O=C([O-])C1(C(=O)NC[C@@H]2C[C@]23CCCC2=CC=CC=C23)C[NH2+]CCO1	REAL300008423041	0	49	0.0	-49.82	372.69	7.19	-42.63
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC[C@@H]1C[C@]12CCCC1=CC=CC=C12	REAL300008423042	0	47	0.0	-61.36	365.51	6.67	-54.69
[NH3+][C@@H](CC(=O)NC[C@@H]1C[C@]12CCCC1=CC=CC=C12)C(=O)[O-]	REAL300008423043	0	44	0.0	-32.89	343.13	6.07	-26.82
CN(C)S(=O)(=NC(=O)[C@@H](N)CCC(=O)[O-])N1CC[NH2+]CC1	REAL300008423045	0	44	0.0	-86.20	350.73	-1.07	-87.27
CC1(C)NC(=O)N(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1=O	REAL300008423047	0	43	0.0	-56.38	348.31	0.00	-56.38
CC1(C)NC(=O)N(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C1=O	REAL300008423048	0	41	0.0	-66.74	341.14	-0.55	-67.29
O=C([O-])C1(C(=O)N2CCC(CCCF)CC2)C[NH2+]CCO1	REAL300008423050	0	44	0.0	-48.25	325.29	5.78	-42.47
CCOC(=O)C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C12CCOCC2	REAL300008423054	0	50	0.0	-69.98	364.45	4.85	-65.13
CCOC(=O)C1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C12CCOCC2	REAL300008423055	0	47	0.0	-35.65	345.04	4.33	-31.32
CCC(C)C1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C=C1	REAL300008423058	0	47	0.0	-50.84	363.56	6.28	-44.56
O=C([O-])C1(C(=O)NCC2=CC(C(F)(F)F)=CS2)C[NH2+]CCO1	REAL300008423060	0	35	0.0	-52.03	315.05	3.82	-48.21
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1=CC(C(F)(F)F)=CS1	REAL300008423061	0	33	0.0	-62.05	307.83	3.25	-58.80
C[C@@H]1C[C@@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS1	REAL300008423063	0	42	0.0	-49.95	321.23	4.33	-45.62
COC1=CC=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)C(C)=N1	REAL300008423065	0	41	0.0	-53.44	329.46	0.86	-52.58
O=C([O-])C1(C(=O)N2CCOC(C3CCCCC3)C2)C[NH2+]CCO1	REAL300008423067	0	49	0.0	-47.85	349.94	5.27	-42.58
O=C([O-])C1(C(=O)N2CCC(CCC(F)(F)F)CC2)C[NH2+]CCO1	REAL300008423069	0	44	0.0	-50.03	336.77	6.01	-44.02
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC(CCC(F)(F)F)CC1	REAL300008423070	0	42	0.0	-61.66	331.10	5.51	-56.15
O=C([O-])C1(C(=O)N2CCOCC3(COCCN3)C2)C[NH2+]CCO1	REAL300008423072	0	46	0.0	-45.64	318.84	0.51	-45.13
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCOCC2(COCCN2)C1	REAL300008423073	0	44	0.0	-62.42	318.99	-0.57	-62.99
CC1=CC(Br)=NC=C1CNC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008423074	0	37	0.0	-50.31	318.82	2.93	-47.38
CC1=CC(Br)=NC=C1CNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008423075	0	35	0.0	-61.70	311.61	2.62	-59.08
CC1=CC(Br)=NC=C1CNC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008423076	0	32	0.0	-34.92	289.41	1.76	-33.16
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=CC(Cl)=CC=C1F	REAL300008423078	0	40	0.0	-59.70	336.66	7.00	-52.70
[NH3+][C@@H](CC(=O)N1CCCC1C1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300008423079	0	37	0.0	-31.39	317.67	6.58	-24.81
CCCSC1=CC=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1	REAL300008423081	0	42	0.0	-52.22	342.06	6.15	-46.07
CC1=CC2=C(C=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1)C(C)=CC(=O)N2	REAL300008423083	0	44	0.0	-54.00	348.32	4.03	-49.97
CC1=CC2=C(C=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)=CC(=O)N2	REAL300008423084	0	42	0.0	-69.49	341.35	3.57	-65.92
CC1=CC2=C(C=C1NC(=O)C[C@H]([NH3+])C(=O)[O-])C(C)=CC(=O)N2	REAL300008423085	0	39	0.0	-40.24	319.12	2.95	-37.29
O=C([O-])C1(C(=O)NCC2(CC3CC3)CCCC2)C[NH2+]CCO1	REAL300008423087	0	48	0.0	-50.21	352.30	6.31	-43.90
O=C([O-])C1(C(=O)NC2=CC=CC(P3(=O)CCCC3)=C2)C[NH2+]CCO1	REAL300008423089	0	45	0.0	-56.46	361.63	4.50	-51.96
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC(P2(=O)CCCC2)=C1	REAL300008423090	0	43	0.0	-66.19	354.32	4.04	-62.15
[NH3+][C@@H](CC(=O)NC1=CC=CC(P2(=O)CCCC2)=C1)C(=O)[O-]	REAL300008423091	0	40	0.0	-38.64	332.40	3.40	-35.24
COC1=CC=CC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=C1F	REAL300008423093	0	42	0.0	-50.99	341.15	3.81	-47.18
C[C@@H]1C[C@@H](CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCS1(=O)=O	REAL300008423095	0	44	0.0	-60.97	339.17	0.65	-60.32
C[C@@H]1C[C@@H](CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCS1(=O)=O	REAL300008423096	0	42	0.0	-72.26	331.84	0.13	-72.13
CC1(C(F)(F)F)CCCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)C1	REAL300008423098	0	41	0.0	-47.64	307.33	5.21	-42.43
[NH3+]C1COC2(C1)CCN(C(=O)C1(C(=O)[O-])CNCCO1)CC2	REAL300008423100	1	45	0.0	-78.57	327.87	-0.24	-78.81
CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])[C@@H](C)CC1=CC=C(F)C=C1F	REAL300008423102	0	45	0.0	-59.06	341.09	7.48	-51.58
CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])[C@@H](C)CC1=CC=C(F)C=C1F	REAL300008423103	0	42	0.0	-34.18	335.28	6.57	-27.61
O=C([O-])C1(C(=O)NCC2CC3(C2)CC(F)(F)C3)C[NH2+]CCO1	REAL300008423106	0	42	0.0	-53.31	335.33	4.78	-48.53
O=C([O-])C1(C(=O)NC[C@@H]2CCC[C@H](CF)C2)C[NH2+]CCO1	REAL300008423108	0	44	0.0	-51.83	333.63	4.80	-47.03
O=C([O-])C1(C(=O)NCCNC(=O)N2CCOCC2)C[NH2+]CCO1	REAL300008423110	0	45	0.0	-57.31	350.27	-0.48	-57.79
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCNC(=O)N1CCOCC1	REAL300008423111	0	43	0.0	-67.92	343.05	-1.03	-68.95
CCCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C1=CC=CC=C1Br	REAL300008423113	0	45	0.0	-54.66	357.40	7.36	-47.30
CCCN(C(=O)C[C@H]([NH3+])C(=O)[O-])C(C)C1=CC=CC=C1Br	REAL300008423114	0	42	0.0	-31.08	337.04	7.14	-23.94
CCCCN(CC1=CC=CC(C#N)=C1)C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008423115	0	48	0.0	-48.63	366.02	7.93	-40.70
CCCCN(CC1=CC=CC(C#N)=C1)C(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008423116	0	46	0.0	-62.78	374.87	7.91	-54.87
CCCCN(CC1=CC=CC(C#N)=C1)C(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008423117	0	43	0.0	-34.77	355.92	7.48	-27.29
O=C([O-])C1(C(=O)NC2=CC=C(OC(F)F)C=N2)C[NH2+]CCO1	REAL300008423121	0	35	0.0	-54.24	294.53	2.66	-51.58
[NH3+][C@@H](CCC(=O)[O-])C(=O)N(CC1=CC=CC=C1)CC(O)C(F)(F)F	REAL300008423123	0	43	0.0	-61.60	356.06	4.23	-57.37
[NH3+][C@@H](CC(=O)N(CC1=CC=CC=C1)CC(O)C(F)(F)F)C(=O)[O-]	REAL300008423124	0	40	0.0	-33.77	339.87	3.54	-30.23
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1CS(=O)(=O)C2=CC=C(Cl)C=C21	REAL300008423126	0	42	0.0	-58.27	344.26	3.30	-54.97
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CS(=O)(=O)C2=CC=C(Cl)C=C21	REAL300008423127	0	40	0.0	-67.54	341.42	2.64	-64.90
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1CS(=O)(=O)C2=CC=C(Cl)C=C21	REAL300008423128	0	37	0.0	-39.82	327.76	2.24	-37.58
CC1=CC=C2CC(C)(C)N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC2=C1	REAL300008423130	0	46	0.0	-56.99	344.25	6.98	-50.01
CC1=CC=CC2=C1CC(C)(C)N(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2	REAL300008423132	0	46	0.0	-57.11	339.72	6.84	-50.27
O=C([O-])C1(C(=O)N2CCC3(CC(C4CC4)=NO3)CC2)C[NH2+]CCO1	REAL300008423134	0	47	0.0	-46.98	353.31	5.47	-41.51
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC2(CC(C3CC3)=NO2)CC1	REAL300008423135	0	45	0.0	-65.77	347.97	4.89	-60.88
CC(C)(C)CCC1=NC=C2CN(C(=O)C3(C(=O)[O-])C[NH2+]CCO3)CCC2=N1	REAL300008423138	0	55	0.0	-52.42	406.13	6.89	-45.53
CC(C)(C)CCC1=NC=C2CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2=N1	REAL300008423139	0	53	0.0	-61.43	401.34	6.29	-55.14
CC(C)(C)CCC1=NC=C2CN(C(=O)C[C@H]([NH3+])C(=O)[O-])CCC2=N1	REAL300008423140	0	50	0.0	-33.86	381.55	5.84	-28.02
O=C([O-])C1(C(=O)NC2CCCC3=C2C=NN3C2CCCC2)C[NH2+]CCO1	REAL300008423142	0	52	0.0	-49.10	387.36	5.95	-43.15
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1CCCC2=C1C=NN2C1CCCC1	REAL300008423143	0	50	0.0	-61.01	382.17	5.38	-55.63
[NH3+][C@@H](CC(=O)NC1CCCC2=C1C=NN2C1CCCC1)C(=O)[O-]	REAL300008423144	0	47	0.0	-36.51	359.72	4.82	-31.69
O=C([O-])C1(C(=O)NCC2COCC3=CC=CC=C32)C[NH2+]CCO1	REAL300008423147	0	43	0.0	-51.79	332.62	3.62	-48.17
O=C([O-])C1(C(=O)NCCCN2C=CC3=CC=CC=C3C2=O)C[NH2+]CCO1	REAL300008423149	0	47	0.0	-54.70	378.05	5.82	-48.88
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCN1C=CC2=CC=CC=C2C1=O	REAL300008423150	0	45	0.0	-72.24	370.87	5.27	-66.97
[NH3+][C@@H](CC(=O)NCCCN1C=CC2=CC=CC=C2C1=O)C(=O)[O-]	REAL300008423151	0	42	0.0	-40.22	348.63	4.65	-35.57
COC1=CC(CCNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC(OC)=C1O	REAL300008423153	0	47	0.0	-56.51	375.90	1.46	-55.05
COC1=CC(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC(OC)=C1O	REAL300008423154	0	45	0.0	-67.95	368.70	0.92	-67.03
COC1=CC(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])=CC(OC)=C1O	REAL300008423155	0	42	0.0	-39.57	346.31	0.31	-39.26
O=C([O-])C1(C(=O)NC2=CC=CC(C(F)F)=C2)C[NH2+]CCO1	REAL300008423157	0	35	0.0	-49.61	291.17	4.36	-45.25
NC(=O)C1CCC2(CC(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)C2)CC1	REAL300008423159	0	49	0.0	-55.17	367.14	1.66	-53.51
NC(=O)C1CCC2(CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C2)CC1	REAL300008423160	0	47	0.0	-64.28	360.01	1.11	-63.17
COC1=CC=C2C(CC(C)(C)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CNC2=C1	REAL300008423162	0	50	0.0	-63.51	382.97	3.99	-59.52
COC1=CC=C2C(CC(C)(C)NC(=O)C[C@H]([NH3+])C(=O)[O-])=CNC2=C1	REAL300008423163	0	47	0.0	-36.20	360.74	3.37	-32.83
CC(C)(CC1=CNC2=CC=CC(Br)=C12)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008423165	0	46	0.0	-64.26	367.52	5.08	-59.18
CC(C)(CC1=CNC2=CC=CC(Br)=C12)NC(=O)C[C@H]([NH3+])C(=O)[O-]	REAL300008423166	0	43	0.0	-35.42	344.25	4.44	-30.98
CC1=NC(C)=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)N=C1C	REAL300008423167	0	42	0.0	-51.07	330.76	1.59	-49.48
CN(C(=O)C1(C(=O)[O-])C[NH2+]CCO1)C1CCN(C2=CC=CC=C2)CC1	REAL300008423169	0	50	0.0	-51.11	361.45	6.01	-45.10
CN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C1CCN(C2=CC=CC=C2)CC1	REAL300008423170	0	48	0.0	-59.34	358.32	5.36	-53.98
CN(C(=O)C[C@H]([NH3+])C(=O)[O-])C1CCN(C2=CC=CC=C2)CC1	REAL300008423171	0	45	0.0	-32.32	339.65	4.91	-27.41
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(C(F)F)C12CC3CC(CC(C3)C1)C2	REAL300008423173	0	50	0.0	-60.03	357.92	6.01	-54.02
[NH3+][C@@H](CC(=O)NC(C(F)F)C12CC3CC(CC(C3)C1)C2)C(=O)[O-]	REAL300008423174	0	47	0.0	-32.13	335.67	5.39	-26.74
CN1CC2CCCC(CC1=O)N2C(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008423176	0	46	0.0	-54.92	319.00	4.38	-50.54
CC1=C(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)OC2=CC=C(Cl)C=C12	REAL300008423178	0	41	0.0	-49.97	349.91	5.33	-44.64
CC1=C(CNC(=O)[C@@H]([NH3+])CCC(=O)[O-])OC2=CC=C(Cl)C=C12	REAL300008423179	0	39	0.0	-60.99	342.72	4.79	-56.20
CC1=C(CNC(=O)C[C@H]([NH3+])C(=O)[O-])OC2=CC=C(Cl)C=C12	REAL300008423180	0	36	0.0	-33.29	320.34	4.19	-29.10
CCC1(CNC(=O)C2(C(=O)[O-])C[NH2+]CCO2)CCCCCC1	REAL300008423182	0	50	0.0	-49.43	332.08	5.53	-43.90
O=C([O-])C1(C(=O)NCC2CCCC(F)(F)C(=O)N2)C[NH2+]CCO1	REAL300008423184	0	42	0.0	-50.40	325.74	1.07	-49.33
[NH3+][C@@H](CCC(=O)[O-])C(=O)NCC1CCCC(F)(F)C(=O)N1	REAL300008423185	0	40	0.0	-72.26	319.37	0.32	-71.94
C[NH+]1CCN(C(C(=O)NCCOCCOCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300008423671	1	56	0.0	-70.03	439.34	6.23	-63.80
CC[N@H+](C)C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC=C1	REAL300008423673	0	50	0.0	-69.12	398.37	7.07	-62.05
CC[N@@H+](C)C(C(=O)NCCOCCOCC(=O)[O-])C1=CC=CC=C1	REAL300008423673	1	50	0.0	-63.54	398.44	7.07	-56.47
O=C([O-])COCCOCCNC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300008423911	0	56	0.0	-77.16	438.73	6.27	-70.89
CC1=NOC(C2=CC=CC=C2)=C1NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	REAL300008430923	0	39	0.0	-66.18	322.15	5.16	-61.02
CC(CC1CC2CCC(C1)[NH2+]2)NC(=O)C1(C(=O)[O-])CNCCO1	REAL300008430953	1	50	0.0	-71.93	347.40	2.17	-69.76
O=C([O-])C1(C(=O)N=S2(=O)CCC3(CCC[NH2+]3)C2)CNCCO1	REAL300008430954	1	43	0.0	-114.49	335.73	-0.47	-114.96
N[C@@H](CCC(=O)[O-])C(=O)N=S1(=O)CCC2(CCC[NH2+]2)C1	REAL300008430955	0	41	0.0	-93.87	329.57	-0.05	-93.92
CC(C)OC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC(C(F)(F)F)=C1	REAL300008430956	0	45	0.0	-50.84	367.30	5.35	-45.49
CC(C)OC1=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=CC(C(F)(F)F)=C1	REAL300008430957	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	REAL300008430958	0	40	0.0	-33.90	337.83	4.27	-29.63
CC1=CN(C(F)F)N=C1NC(=O)C1(C(=O)[O-])C[NH2+]CCO1	REAL300008430960	0	35	0.0	-53.10	297.02	3.27	-49.83
COC1=CC(Br)=C(CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-])C=C1O	REAL300008430962	0	41	0.0	-64.70	355.56	1.48	-63.22
COC1=CC(Br)=C(CCNC(=O)C[C@H]([NH3+])C(=O)[O-])C=C1O	REAL300008430963	0	38	0.0	-36.33	333.34	0.86	-35.47
O=C([O-])C1(C(=O)NC2=CN(C3=CC=NC(F)=C3)N=C2)C[NH2+]CCO1	REAL300008430964	0	38	0.0	-54.84	318.64	2.85	-51.99
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CN(C2=CC=NC(F)=C2)N=C1	REAL300008430965	0	36	0.0	-70.42	311.47	2.37	-68.05
O=C([O-])C1(C(=O)N2CCCCNS(=O)(=O)CC2)C[NH2+]CCO1	REAL300008430968	0	43	0.0	-54.61	319.00	-0.31	-54.92
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCNS(=O)(=O)CC1	REAL300008430969	0	41	0.0	-70.81	292.46	-0.16	-70.97
O=C([O-])C1(C(=O)NCC2CCCCC(O)C2)C[NH2+]CCO1	REAL300008430971	0	45	0.0	-50.63	329.01	1.22	-49.41
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC12CCC(C(F)(F)F)(CC1)C2	REAL300008430974	0	40	0.0	-61.04	322.54	3.88	-57.16
CCOC1=CC=C(C2(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])CCC2)C=C1	REAL300008430976	0	47	0.0	-62.97	366.26	5.27	-57.70
CCOC1=CC=C(C2(NC(=O)C[C@H]([NH3+])C(=O)[O-])CCC2)C=C1	REAL300008430977	0	44	0.0	-33.57	343.91	4.68	-28.89
CCOC1=CC(NC(=O)C2(C(=O)[O-])C[NH2+]CCO2)=CC(OCC)=C1	REAL300008430979	0	46	0.0	-51.62	361.61	3.95	-47.67
CCOC1=CC(OCC)=CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])=C1	REAL300008430980	0	44	0.0	-64.26	354.59	3.47	-60.79
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C1=CC=C(C(F)(F)F)C=C1	REAL300008430982	0	44	0.0	-63.21	366.00	4.04	-59.17
[NH3+][C@@H](CC(=O)N1C[C@@H](O)C[C@@H]1C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL300008430983	0	41	0.0	-34.96	347.07	3.58	-31.38
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C1=NC(C2CC2)=NO1	REAL300008430985	0	43	0.0	-63.85	352.25	-0.26	-64.11
[NH3+][C@@H](CC(=O)N1C[C@@H](O)C[C@@H]1C1=NC(C2CC2)=NO1)C(=O)[O-]	REAL300008430986	0	40	0.0	-35.93	332.85	-0.74	-36.67
O=C([O-])C1(C(=O)N2C[C@@H](O)[C@@H](O)CC3(CCOCC3)C2)C[NH2+]CCO1	REAL300008430988	0	51	0.0	-48.50	333.09	-1.28	-49.78
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)[C@@H](O)CC2(CCOCC2)C1	REAL300008430989	0	49	0.0	-63.69	339.96	-1.48	-65.17
[NH3+][C@@H](CC(=O)N1C[C@@H](O)[C@@H](O)CC2(CCOCC2)C1)C(=O)[O-]	REAL300008430990	0	46	0.0	-35.66	324.52	-2.70	-38.36
NS(=O)(=O)NCCC1CCN(C(=O)C2(C(=O)[O-])C[NH2+]CCO2)CC1	REAL300008430994	0	48	0.0	-56.12	369.13	-1.62	-57.74
NS(=O)(=O)NCCC1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])CC1	REAL300008430995	0	46	0.0	-66.43	363.58	-2.12	-68.55
NS(=O)(=O)NCCC1CCN(C(=O)C[C@H]([NH3+])C(=O)[O-])CC1	REAL300008430996	0	43	0.0	-40.06	344.06	-2.55	-42.61
CC(C)(C)C1CCN(C(=O)[C@@H]([NH3+])CCC(=O)[O-])C2=CC=NN21	REAL300008430998	0	46	0.0	-65.18	339.08	6.22	-58.96
CC1=CSC(SC2=CC=C(NC(=O)C3(C(=O)[O-])C[NH2+]CCO3)N=C2)=N1	REAL300008431000	0	41	0.0	-53.52	363.50	4.93	-48.59
N#CCCC(NC(=O)[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=NC=CS1)C(=O)[O-]	REAL300009871943	0	50	0.0	-73.21	425.74	9.44	-63.77
N#CCCC(NC(=O)[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=NC=CS1)C(=O)[O-]	REAL300009871943	1	50	0.0	-70.66	425.48	9.59	-61.07
N#CCCC(NC(=O)[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=NC=C1)C(=O)[O-]	REAL300009871944	0	53	0.0	-82.91	431.42	10.74	-72.17
N#CCCC(NC(=O)[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=NC=C1)C(=O)[O-]	REAL300009871944	1	53	0.0	-84.19	434.83	10.72	-73.47
CC(C)C[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(=O)NC(CCC#N)C(=O)[O-]	REAL300009871945	0	56	0.0	-68.99	440.83	11.52	-57.47
CC(C)C[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(=O)NC(CCC#N)C(=O)[O-]	REAL300009871945	1	56	0.0	-81.06	441.00	11.40	-69.66
N#CCCC(NC(=O)[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=N1)C(=O)[O-]	REAL300009871946	0	53	0.0	-90.80	433.81	10.41	-80.39
N#CCCC(NC(=O)[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=N1)C(=O)[O-]	REAL300009871946	1	53	0.0	-71.03	432.70	10.53	-60.50
CCC[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C(=O)NC(CCC#N)C(=O)[O-]	REAL300009871947	0	53	0.0	-77.23	423.87	11.04	-66.19
CCC[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C(=O)NC(CCC#N)C(=O)[O-]	REAL300009871947	1	53	0.0	-70.06	422.88	10.92	-59.14
N#CCCC(NC(=O)[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1CCCC1)C(=O)[O-]	REAL300009871952	0	57	0.0	-81.71	441.83	11.92	-69.79
N#CCCC(NC(=O)[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1CCCC1)C(=O)[O-]	REAL300009871952	1	57	0.0	-69.65	445.83	12.01	-57.64
N#CCCC(NC(=O)[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CS1)C(=O)[O-]	REAL300009871953	0	51	0.0	-78.32	431.47	11.54	-66.78
N#CCCC(NC(=O)[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CS1)C(=O)[O-]	REAL300009871953	1	51	0.0	-75.69	430.82	11.68	-64.01