COC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332855	0	40	0.0	-19.73	346.21	0.03	-19.70
CC(=NN1C=NN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332856	0	38	0.0	-21.65	327.31	4.13	-17.52
CC(=NNC1=CC=CC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332857	0	44	0.0	-16.95	370.48	4.51	-12.44
CNC(=S)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332858	0	41	0.0	-22.06	359.07	2.19	-19.87
CC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332859	0	39	0.0	-24.44	335.37	0.65	-23.79
CC(=NN1CCN(C)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332860	0	49	0.0	-13.75	391.61	1.72	-12.03
CC(=NN1CC[NH+](C)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332860	1	50	1.0	-46.22	394.88	4.16	-42.06
CC(=NNC(=O)C(N)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332861	0	40	0.0	-21.15	350.99	-3.23	-24.38
CCC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332862	0	42	0.0	-24.10	355.17	1.47	-22.63
CC(=NNC1=CC=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332863	0	43	0.0	-20.41	366.45	3.68	-16.73
CC(=NN1CCOCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332864	0	45	0.0	-14.40	368.14	1.94	-12.46
CC(=NNC(=O)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332865	0	43	0.0	-23.94	366.19	2.23	-21.71
CC(=NNC(=O)C(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332866	0	45	0.0	-23.65	375.21	2.10	-21.55
CC(=NNC(=O)CC(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332867	0	48	0.0	-23.17	393.89	2.82	-20.35
CC(=NNC(=O)C1=CC=CN1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332868	0	44	0.0	-26.75	377.66	1.52	-25.23
CCON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332869	0	39	0.0	-16.12	331.94	2.30	-13.82
CCOC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332870	0	43	0.0	-19.59	368.07	0.96	-18.63
CC(=NNC1=CC=CC=C1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332871	0	44	0.0	-16.88	375.95	4.60	-12.28
CC(=NOCC1=CC=CC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332872	0	46	0.0	-16.85	392.34	5.35	-11.50
CC(=NNC1=CC=C(F)C=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332873	0	44	0.0	-17.04	376.90	4.58	-12.46
CC(=NNC1=CC=C(C)C=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332874	0	47	0.0	-16.94	391.88	5.19	-11.75
CC(=NNC1=CC=CC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332875	0	44	0.0	-16.95	370.48	4.51	-12.44
CC(=NNC(N)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332876	0	38	0.0	-19.48	326.67	-1.99	-21.47
CC(=NNC(=N)N)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332877	0	39	0.0	-20.49	333.21	1.03	-19.46
CC(=NNC(N)=[NH2+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332877	1	40	1.0	-42.57	335.53	1.06	-41.51
CC(=NNC1=CC=CC(C)=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332878	0	47	0.0	-16.99	391.38	5.19	-11.80
CON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332879	0	36	0.0	-16.18	310.58	1.35	-14.83
CC(N=NC1=NC=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332880	0	42	0.0	-19.82	367.28	3.04	-16.78
CC(N=NC1=CN=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332881	0	42	0.0	-17.36	367.25	0.83	-16.53
CC(=NNC1=CN=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332881	1	42	0.0	-20.63	360.72	1.83	-18.80
CCCNN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332882	0	43	0.0	-15.04	354.88	2.32	-12.72
CCCCNN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332883	0	46	0.0	-14.93	376.88	3.09	-11.84
CC(=NNC(=O)C(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332884	0	48	0.0	-23.60	394.10	2.64	-20.96
CCCCC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332885	0	48	0.0	-23.82	398.65	3.01	-20.81
CCC(C)C(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332886	0	48	0.0	-23.51	393.33	2.75	-20.76
CNC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332887	0	41	0.0	-19.86	349.09	-0.54	-20.40
CC(=NNC1=CC=CC(F)=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332888	0	44	0.0	-16.59	376.89	4.59	-12.00
CCNC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332889	0	44	0.0	-19.53	370.08	0.30	-19.23
CCCNC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332890	0	47	0.0	-19.30	391.58	1.07	-18.23
CC(=NNC(=O)N(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332891	0	44	0.0	-20.02	359.79	1.48	-18.54
CC(=NNC(=O)NC(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332892	0	47	0.0	-19.58	391.21	1.12	-18.46
CCS(=O)(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332893	0	43	0.0	-21.34	374.83	-0.83	-22.17
CC(=NNC1=CC=C(C)C=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332894	0	46	0.0	-20.24	387.41	4.32	-15.92
CC(=NNC(=O)CN(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332895	0	47	0.0	-24.07	389.16	-0.21	-24.28
CC(=NNC(=O)C[NH+](C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332895	1	48	1.0	-53.56	391.25	2.18	-51.38
CC(=NNC1CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332896	0	47	0.0	-14.55	378.12	3.62	-10.93
CC(=NNC(=S)N(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332897	0	44	0.0	-22.24	368.35	3.88	-18.36
CC(=NNC1=CC(C)=NC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332898	0	45	0.0	-21.11	382.95	4.10	-17.01
CC1=NC=NC(N=NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024332898	1	45	0.0	-17.03	389.52	3.09	-13.94
CC1=CC=C(N=NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)N=N1	REAL300024332899	0	45	0.0	-20.42	389.07	2.18	-18.24
CC(=NNC1=CC=C(C)N=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332899	1	45	0.0	-24.72	382.55	3.19	-21.53
CC(=NNCCCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332900	0	44	0.0	-16.76	366.80	-1.02	-17.78
CC(=NNC(N)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332901	0	38	0.0	-19.48	326.67	-1.99	-21.47
CC(=NNC(=O)C1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332902	0	46	0.0	-23.72	381.89	2.74	-20.98
CCOCC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332903	0	46	0.0	-27.22	389.74	1.81	-25.41
CC(N=NC1=CC=CN=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332904	0	42	0.0	-20.54	367.42	1.58	-18.96
CC(=NNC(C)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332905	0	44	0.0	-16.50	364.82	-0.93	-17.43
COC(=O)C(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332906	0	42	0.0	-21.38	369.60	1.23	-20.15
CC(=NNC(=O)CCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332907	0	43	0.0	-23.64	366.59	-1.87	-25.51
CC(=NNS(C)(=O)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332908	0	40	0.0	-21.95	353.86	-1.73	-23.68
CC(=NOCC(F)(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332909	0	39	0.0	-16.18	352.01	2.76	-13.42
CC(=NNC(=N)N)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332910	0	39	0.0	-20.49	333.21	1.03	-19.46
CC(=NNC(N)=[NH2+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332910	1	40	1.0	-42.57	335.53	1.06	-41.51
COCC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332911	0	43	0.0	-27.25	367.89	0.85	-26.40
CC(=NNC1CCOCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332912	0	48	0.0	-15.33	387.27	1.78	-13.55
CC(=NNC1=CC(C)=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332913	0	46	0.0	-20.28	387.95	4.35	-15.93
CC(=NOC(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332914	0	45	0.0	-15.47	371.10	3.81	-11.66
CC(=NOC1CCCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332915	0	47	0.0	-17.97	386.30	3.62	-14.35
CC(=NOCC1=CC=CN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332916	0	45	0.0	-17.94	386.68	3.57	-14.37
CC(=NOCC(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332917	0	45	0.0	-15.66	373.55	3.76	-11.90
CC(=NNCC(C)C#N)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332918	0	44	0.0	-19.32	373.58	2.66	-16.66
CC(=NNC1=NCC(C)N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332919	0	46	0.0	-20.52	380.30	2.05	-18.47
CC(=NNCC(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332920	0	46	0.0	-14.79	373.76	2.99	-11.80
CC(=NNC(=O)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332921	0	40	0.0	-29.04	345.63	-1.43	-30.47
CC(=NOC1CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332922	0	46	0.0	-15.62	377.19	4.35	-11.27
CC(=NNC1CC2CCC1C2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332923	0	51	0.0	-13.07	400.87	4.60	-8.47
COCC(C)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332924	0	47	0.0	-15.30	386.58	1.47	-13.83
CC(=NOCC(N)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332925	0	40	0.0	-22.47	348.67	-0.54	-23.01
CC(=NNCCOC(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332926	0	50	0.0	-15.87	409.61	2.35	-13.52
CC(=NN(C)C(N)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332927	0	41	0.0	-19.17	346.48	-0.15	-19.32
CCC(CC)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332928	0	49	0.0	-14.12	394.26	3.98	-10.14
CC(=NNC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332929	0	41	0.0	-14.91	344.26	2.44	-12.47
CC(=NNCCC(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332930	0	52	0.0	-14.66	410.12	3.98	-10.68
CC(=NNC(=O)C(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332931	0	39	0.0	-24.87	347.49	0.93	-23.94
CC(=NNC1=CC=NC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332932	0	43	0.0	-18.25	364.93	2.75	-15.50
CC(=NNC1=CC=[NH+]C=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332932	1	44	1.0	-44.34	368.79	3.21	-41.13
CC(=NOCC(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332933	0	39	0.0	-18.76	344.95	2.61	-16.15
CC(=NNC1=CN(C)N=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332934	0	44	0.0	-20.07	374.49	2.23	-17.84
CC(=NNC1=NC=CC=C1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332935	0	46	0.0	-20.53	383.84	4.41	-16.12
CC(=NNC(=O)C(C)(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332936	0	46	0.0	-21.89	386.14	-1.13	-23.02
CC(=NNCC(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332937	0	40	0.0	-16.95	346.64	1.85	-15.10
CC(=NNC1CCCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332938	0	48	0.0	-16.03	387.74	1.77	-14.26
CC(=NOCC1CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332939	0	47	0.0	-17.10	388.87	2.48	-14.62
CC(=NOC1CCOCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332940	0	47	0.0	-16.45	386.13	2.58	-13.87
CCOCCON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332941	0	46	0.0	-17.45	387.92	2.53	-14.92
CCC(CC)CNN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332942	0	52	0.0	-14.42	406.45	4.12	-10.30
CC(=NOC1CCCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332943	0	49	0.0	-15.62	395.20	4.98	-10.64
CC(=NNCC(C)(C)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332944	0	50	0.0	-15.99	400.61	0.41	-15.58
COCCON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332945	0	43	0.0	-17.54	365.57	1.56	-15.98
CC(=NNC1=NN(C)C=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332946	0	44	0.0	-23.07	374.73	3.16	-19.91
CC(N=NC1=NN(C)C=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332946	1	44	0.0	-19.70	380.99	2.13	-17.57
CCC(C)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332947	0	46	0.0	-14.57	375.82	3.12	-11.45
CSCCON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332948	0	43	0.0	-16.61	376.67	3.55	-13.06
COCCCON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332949	0	46	0.0	-16.93	387.11	2.17	-14.76
COC(=O)N(C)N=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332950	0	43	0.0	-20.37	365.99	2.26	-18.11
COCCN(C)N=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332951	0	47	0.0	-14.33	385.37	2.50	-11.83
CC(=NNC1=CN=CN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332952	0	42	0.0	-18.43	359.76	2.56	-15.87
CC(=NNC1CCOCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332953	0	48	0.0	-15.33	387.27	1.78	-13.55
C=CCNN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332954	0	41	0.0	-15.06	346.69	2.10	-12.96
CC(=NNC1=CC=CN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332955	0	43	0.0	-19.06	365.33	2.74	-16.32
C=CCON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332956	0	40	0.0	-16.06	344.85	2.89	-13.17
CC(=NNC1=CC=NC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332957	0	42	0.0	-21.03	361.27	3.48	-17.55
CC(N=NC1=CC=NC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332957	1	42	0.0	-17.35	367.84	2.48	-14.87
C#CCNN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332958	0	39	0.0	-15.67	339.65	2.04	-13.63
CC(=NNC(C)C(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332959	0	52	0.0	-14.30	405.37	4.05	-10.25
CC(=NOCCOC(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332960	0	49	0.0	-17.34	407.69	3.28	-14.06
CC(=NNC1=NC=CN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332961	0	44	0.0	-23.49	372.24	5.27	-18.22
CC(=NOCC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332962	0	43	0.0	-15.91	363.60	3.88	-12.03
CC(=NNCCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332963	0	41	0.0	-17.24	344.74	-1.78	-19.02
CCC(=NNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(=O)[O-]	REAL300024332964	0	45	-1.0	-57.56	385.61	3.00	-54.56
CC(=NOCCC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332965	0	46	0.0	-15.69	385.54	4.67	-11.02
CC(=NNC(=O)CC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332966	0	46	0.0	-24.10	386.60	3.01	-21.09
CC(=NOC(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332967	0	42	0.0	-15.88	353.08	3.06	-12.82
CCC(C)CON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332968	0	48	0.0	-15.53	391.77	4.42	-11.11
CC(=NNCC(=O)[O-])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332969	0	39	-1.0	-54.73	340.89	1.56	-53.17
CC(=NNCC(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332970	0	44	0.0	-15.87	366.35	-1.02	-16.89
CC(=NNC1=CN=NN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332971	0	43	0.0	-21.95	367.85	1.77	-20.18
C#CCON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332972	0	38	0.0	-17.23	337.73	2.84	-14.39
CC(=NOC1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332973	0	43	0.0	-15.92	359.67	3.72	-12.20
CC(N=NC1=NNC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332974	0	40	0.0	-21.15	352.65	2.89	-18.26
CC(=NNC1CCSC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332975	0	45	0.0	-15.80	379.06	3.25	-12.55
CC(=NNC1CCCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332976	0	50	0.0	-14.44	396.33	4.17	-10.27
C=C(C)CNN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332977	0	44	0.0	-14.77	368.30	2.75	-12.02
CCC(O)CNN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332978	0	47	0.0	-15.64	386.62	-0.19	-15.83
CC(=NOCC=CCl)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332979	0	40	0.0	-15.82	361.73	3.49	-12.33
CNC(=S)N(C)N=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332980	0	44	0.0	-29.92	377.48	3.57	-26.35
CC(=NN(C)CC(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332981	0	47	0.0	-15.07	387.80	0.77	-14.30
CC(=NNC1=NCCN1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332982	0	43	0.0	-20.80	359.90	1.32	-19.48
CC(=NNC(=O)OC(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332983	0	46	0.0	-19.64	388.31	1.67	-17.97
CCCON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332984	0	42	0.0	-15.92	353.94	3.10	-12.82
CCN(CCO)N=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332985	0	47	0.0	-14.56	382.19	0.87	-13.69
CC(=NN(C)C(C)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332986	0	47	0.0	-15.39	379.55	0.91	-14.48
CC(=NNC12CC(C1)C2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332987	0	45	0.0	-14.40	368.48	3.42	-10.98
CC(=NNCC1(C)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332988	0	50	0.0	-14.55	397.46	4.15	-10.40
C=CC(C)ON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332989	0	43	0.0	-15.77	365.87	3.61	-12.16
C=C(C)CON=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332990	0	43	0.0	-15.96	364.75	3.62	-12.34
CC(=NNCC1=CC=CC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332991	0	47	0.0	-15.14	393.28	4.55	-10.59
CC(=NN1CCCCC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332992	0	50	0.0	-13.23	395.35	5.00	-8.23
CC(=NNC(=O)C1=CC=NN1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332993	0	43	0.0	-24.11	372.36	0.22	-23.89
CC(=NNC(=O)C1=NNC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332993	1	43	0.0	-25.99	373.86	0.22	-25.77
CC(=NNCC(C)(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332994	0	47	0.0	-15.59	384.01	-0.29	-15.88
CC(=NOCC1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332995	0	46	0.0	-15.74	380.67	4.43	-11.31
CC(=NNC1=CC=[NH+]C(C)=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332996	0	47	1.0	-41.36	389.68	3.81	-37.55
CC(=NNC1=CC=CC(C)=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332997	0	46	0.0	-20.66	388.06	4.28	-16.38
CC(=NNC(=O)C1=CNN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332998	0	43	0.0	-25.25	373.15	0.18	-25.07
CC(=NNC1=NC=CC=C1N)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024332999	0	45	0.0	-21.10	378.30	1.79	-19.31
CC(=NNC1CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333000	0	45	0.0	-16.05	369.09	1.03	-15.02
CC(=NNC1=NCC(=O)N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333001	0	42	0.0	-21.19	361.99	0.49	-20.70
CC(=NN1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333002	0	41	0.0	-15.23	335.87	1.68	-13.55
CC(=NNCC(F)(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333003	0	40	0.0	-15.10	352.71	1.97	-13.13
C#CCCCC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333004	0	47	0.0	-26.67	404.44	3.54	-23.13
CC(=NN[C@@H]1CCC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333005	0	48	0.0	-17.29	390.41	0.21	-17.08
CCCC(=O)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333006	0	45	0.0	-23.80	376.67	2.24	-21.56
CC(=NNCC1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333007	0	47	0.0	-14.67	381.62	3.61	-11.06
CC(=NNCC1CC(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333008	0	50	0.0	-14.62	401.84	4.22	-10.40
CC(=NN[C@@H]1COC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333009	0	46	0.0	-18.20	380.57	-2.35	-20.55
CC(=NN(C)C1=NC=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333010	0	45	0.0	-20.59	380.52	5.65	-14.94
CCOCCNN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333011	0	47	0.0	-15.90	388.84	1.60	-14.30
CC(=NN(C)C1=CN=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333012	0	45	0.0	-20.09	378.98	3.04	-17.05
CC(=NN1CCC(O)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333013	0	48	0.0	-15.70	388.31	1.02	-14.68
CC1=NC=CN=C1N=NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333014	0	45	0.0	-17.54	387.94	1.54	-16.00
CC(=NNC1=NC=CN=C1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333014	1	45	0.0	-21.12	378.79	2.52	-18.60
CC(=NNC(=O)C1=CN=CN1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333015	0	43	0.0	-27.96	372.97	1.29	-26.67
CC(=NNC1=CC=CN=C1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333016	0	46	0.0	-18.23	383.46	3.43	-14.80
CC(=NNC1CSC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333017	0	42	0.0	-16.02	360.40	2.48	-13.54
CC(=NNC1=NCCS1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333018	0	42	0.0	-19.28	365.64	1.60	-17.68
CCCCNN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333019	0	46	0.0	-14.93	376.88	3.09	-11.84
CC(=NNC1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333020	0	44	0.0	-14.72	361.51	2.94	-11.78
CCC(C)NN=C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333021	0	46	0.0	-14.57	375.82	3.12	-11.45
CC(=NNCC(C)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333022	0	50	0.0	-14.64	403.91	4.43	-10.21
CC1=NOC(C)=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333023	0	44	0.0	-20.32	384.16	4.51	-15.81
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=CS2)=C1)S(C)(=O)=O	REAL300024333024	0	39	0.0	-17.26	352.24	4.54	-12.72
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=CN=C2)=C1)S(C)(=O)=O	REAL300024333025	0	41	0.0	-19.21	356.93	3.69	-15.52
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=CC=C2)=C1)S(C)(=O)=O	REAL300024333026	0	42	0.0	-18.40	362.06	5.45	-12.95
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=C(O)C=C2)=C1)S(C)(=O)=O	REAL300024333027	0	43	0.0	-19.96	372.36	2.60	-17.36
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=C(F)C=C2)=C1)S(C)(=O)=O	REAL300024333028	0	42	0.0	-19.03	368.46	5.52	-13.51
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=CC=C2F)=C1)S(C)(=O)=O	REAL300024333029	0	42	0.0	-21.75	368.07	5.49	-16.26
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=CC(O)=C2)=C1)S(C)(=O)=O	REAL300024333030	0	43	0.0	-20.69	373.58	2.59	-18.10
CC1=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)SC=C1	REAL300024333031	0	42	0.0	-17.29	372.00	5.13	-12.16
CC1=CC=CC=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333032	0	45	0.0	-18.42	380.10	5.98	-12.44
CC1=CC=CC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333033	0	45	0.0	-18.44	383.95	6.11	-12.33
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CSC=C2)=C1)S(C)(=O)=O	REAL300024333034	0	39	0.0	-18.05	352.60	4.43	-13.62
CC1=CC=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)S1	REAL300024333035	0	42	0.0	-17.27	374.03	5.35	-11.92
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=CC(F)=C2)=C1)S(C)(=O)=O	REAL300024333036	0	42	0.0	-20.27	368.96	5.51	-14.76
CC1=CC=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=C1	REAL300024333037	0	45	0.0	-18.35	383.45	6.12	-12.23
CN1C=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=N1	REAL300024333038	0	42	0.0	-21.46	366.19	3.32	-18.14
CN1N=CC=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333039	0	42	0.0	-20.91	363.81	3.07	-17.84
CC1=NNC(C)=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333040	0	45	0.0	-19.79	383.67	3.08	-16.71
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CSN=N2)=C1)S(C)(=O)=O	REAL300024333041	0	37	0.0	-18.95	342.98	2.02	-16.93
CCN1C=CN=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333042	0	45	0.0	-19.25	387.36	4.96	-14.29
CCN1C=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=N1	REAL300024333043	0	45	0.0	-21.23	387.21	4.19	-17.04
CN1C=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)N=N1	REAL300024333044	0	41	0.0	-22.41	362.10	1.99	-20.42
CN1N=NC=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333045	0	41	0.0	-22.69	358.26	1.90	-20.79
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CN=CS2)=C1)S(C)(=O)=O	REAL300024333046	0	38	0.0	-18.94	347.82	2.73	-16.21
CCN1N=CC=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333047	0	45	0.0	-20.51	385.76	3.95	-16.56
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CNN=C2)=C1)S(C)(=O)=O	REAL300024333048	0	39	0.0	-21.08	343.26	2.01	-19.07
CC1=CC=CN=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333049	0	44	0.0	-18.11	377.57	4.44	-13.67
CN1C=CC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=N1	REAL300024333050	0	42	0.0	-20.15	367.04	3.46	-16.69
CC1=NN(C)C=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333051	0	45	0.0	-23.47	386.45	3.87	-19.60
CC1=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=NN1C	REAL300024333052	0	45	0.0	-21.33	384.32	3.75	-17.58
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=COC=N2)=C1)S(C)(=O)=O	REAL300024333053	0	38	0.0	-19.88	340.42	0.28	-19.60
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=C(F)N=C2)=C1)S(C)(=O)=O	REAL300024333054	0	41	0.0	-20.55	363.35	3.63	-16.92
CN1C=NC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333055	0	42	0.0	-21.17	366.63	4.92	-16.25
CC1=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)N(C)N=C1	REAL300024333056	0	45	0.0	-19.55	386.45	3.74	-15.81
CC1=NOC=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333057	0	41	0.0	-22.21	360.71	3.64	-18.57
CC1=NC(C)=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)O1	REAL300024333058	0	44	0.0	-19.47	381.86	1.69	-17.78
CC1=CC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=CS1	REAL300024333059	0	42	0.0	-18.04	373.96	5.23	-12.81
CC1=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=CS1	REAL300024333060	0	42	0.0	-18.02	371.43	5.12	-12.90
CN1N=CC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=N1	REAL300024333061	0	41	0.0	-19.49	362.60	1.82	-17.67
CCC1=NOC=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333062	0	44	0.0	-22.04	382.19	4.39	-17.65
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=C(N)N=C2)=C1)S(C)(=O)=O	REAL300024333063	0	43	0.0	-20.00	371.75	2.42	-17.58
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CN=CC=N2)=C1)S(C)(=O)=O	REAL300024333064	0	40	0.0	-19.09	354.78	2.07	-17.02
CC1=CC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=NN1C	REAL300024333065	0	45	0.0	-20.04	386.40	3.92	-16.12
CC1=NN(C)C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333066	0	45	0.0	-21.09	385.96	3.67	-17.42
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CNC(=O)C=C2)=C1)S(C)(=O)=O	REAL300024333067	0	42	0.0	-26.02	366.03	2.38	-23.64
CN1N=CN=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333068	0	41	0.0	-19.56	361.65	3.90	-15.66
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=NS2)=C1)S(C)(=O)=O	REAL300024333069	0	38	0.0	-18.42	348.40	3.25	-15.17
CC1=C(C)NC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=N1	REAL300024333070	0	45	0.0	-19.22	385.42	3.48	-15.74
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC(=O)NC=C2)=C1)S(C)(=O)=O	REAL300024333071	0	42	0.0	-30.42	366.94	2.38	-28.04
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=NC(F)=C2)=C1)S(C)(=O)=O	REAL300024333072	0	41	0.0	-22.73	364.02	3.63	-19.10
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=CC(F)=N2)=C1)S(C)(=O)=O	REAL300024333073	0	41	0.0	-18.76	365.94	3.86	-14.90
CN1C=NC=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333074	0	42	0.0	-21.11	363.11	4.59	-16.52
CCN1C=NC=C1C=CC(=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333075	0	45	0.0	-20.78	385.64	5.54	-15.24
CCN1N=CC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=N1	REAL300024333076	0	44	0.0	-19.17	383.91	2.66	-16.51
CCN1C=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)N=N1	REAL300024333077	0	44	0.0	-22.20	384.16	2.84	-19.36
CCN1C=NC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333078	0	45	0.0	-20.60	388.43	5.83	-14.77
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CNN=N2)=C1)S(C)(=O)=O	REAL300024333079	0	38	0.0	-21.96	339.10	0.67	-21.29
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=NNN=C2)=C1)S(C)(=O)=O	REAL300024333079	1	38	0.0	-18.34	339.05	0.71	-17.63
CS(=O)(=O)N(C1=CC=CC(C(=O)C=CC2=CC=CN=N2)=C1)S(C)(=O)=O	REAL300024333080	0	40	0.0	-20.15	354.97	2.76	-17.39
CCN1C=CC(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=N1	REAL300024333081	0	45	0.0	-19.80	387.84	4.32	-15.48
CC1=C(C=CC(=O)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=NO1	REAL300024333082	0	41	0.0	-19.84	360.65	3.86	-15.98
CNC(=S)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333083	0	42	0.0	-22.55	366.67	0.57	-21.98
CCNC(=S)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333084	0	45	0.0	-21.83	388.66	1.39	-20.44
CC(=O)NC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C(Br)=C1	REAL300024333085	0	33	0.0	-37.11	306.53	0.46	-36.65
CCC(=O)NC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C(Br)=C1	REAL300024333086	0	36	0.0	-36.79	326.69	1.34	-35.45
CSCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333087	0	44	0.0	-20.79	386.02	0.58	-20.21
CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333088	0	40	0.0	-18.88	342.87	-0.65	-19.53
CC(C)(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333089	0	49	0.0	-18.23	401.40	1.39	-16.84
CCCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333090	0	49	0.0	-18.51	406.46	1.70	-16.81
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CCC2)C=C1)S(C)(=O)=O	REAL300024333091	0	47	0.0	-18.34	390.19	1.43	-16.91
CCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333092	0	46	0.0	-18.37	384.96	0.92	-17.45
CCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333093	0	43	0.0	-18.62	362.96	0.16	-18.46
CC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333094	0	46	0.0	-18.24	383.01	0.83	-17.41
CC(C)CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333095	0	49	0.0	-17.87	401.18	1.51	-16.36
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CC2)C=C1)S(C)(=O)=O	REAL300024333096	0	44	0.0	-18.50	373.48	0.93	-17.57
CC1CC1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333097	0	47	0.0	-18.35	395.35	1.60	-16.75
CCC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333098	0	49	0.0	-18.12	401.13	1.48	-16.64
CC(C)=CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333099	0	47	0.0	-17.65	392.93	1.47	-16.18
COCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333100	0	44	0.0	-21.65	375.68	-0.48	-22.13
CCOCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333101	0	47	0.0	-21.65	397.54	0.48	-21.17
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)CC2CC2)C=C1)S(C)(=O)=O	REAL300024333102	0	47	0.0	-18.65	393.90	1.70	-16.95
COC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333103	0	47	0.0	-21.40	394.67	0.28	-21.12
COC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333104	0	47	0.0	-21.40	394.67	0.28	-21.12
C=CCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333105	0	47	0.0	-18.26	397.77	1.48	-16.78
COCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333106	0	47	0.0	-18.51	396.63	-0.77	-19.28
CC=C(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333107	0	47	0.0	-18.75	391.28	1.45	-17.30
CC1(C(=O)NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CC1	REAL300024333108	0	47	0.0	-18.42	391.73	1.54	-16.88
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2=CCC2)C=C1)S(C)(=O)=O	REAL300024333109	0	45	0.0	-19.30	384.46	1.50	-17.80
CC(C)(F)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333110	0	46	0.0	-17.71	390.28	0.82	-16.89
C[C@@H]1C[C@H]1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333111	0	47	0.0	-18.47	394.86	1.60	-16.87
C[C@H]1C[C@@H]1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333112	0	47	0.0	-18.38	394.86	1.60	-16.78
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C(F)F)C=C1)S(C)(=O)=O	REAL300024333113	0	40	0.0	-20.69	355.29	-0.38	-21.07
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2(F)CC2)C=C1)S(C)(=O)=O	REAL300024333114	0	44	0.0	-17.11	379.54	0.99	-16.12
CCC(F)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333115	0	46	0.0	-18.98	390.73	0.96	-18.02
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CC2F)C=C1)S(C)(=O)=O	REAL300024333116	0	44	0.0	-17.62	380.77	1.02	-16.60
C[C@@H]1C[C@H]1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333117	0	47	0.0	-18.47	394.86	1.60	-16.87
CO[C@H](C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333118	0	47	0.0	-21.42	395.97	0.22	-21.20
CS(=O)(=O)N(C1=CC=C(OCCNC=C(C#N)C#N)C=C1)S(C)(=O)=O	REAL300024333119	0	41	0.0	-26.99	372.57	1.78	-25.21
CCOCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333120	0	47	0.0	-21.65	397.54	0.48	-21.17
CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333121	0	40	0.0	-18.88	342.87	-0.65	-19.53
CC(C)=CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333122	0	47	0.0	-17.65	392.93	1.47	-16.18
CC(C)CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333123	0	49	0.0	-17.87	401.18	1.51	-16.36
CSCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333124	0	44	0.0	-20.79	386.02	0.58	-20.21
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C(F)F)C=C1)S(C)(=O)=O	REAL300024333125	0	40	0.0	-20.69	355.29	-0.38	-21.07
CCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333126	0	43	0.0	-18.62	362.96	0.16	-18.46
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CC2)C=C1)S(C)(=O)=O	REAL300024333127	0	44	0.0	-18.50	373.48	0.93	-17.57
COCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333128	0	44	0.0	-21.65	375.68	-0.48	-22.13
CC1CC1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333129	0	47	0.0	-18.35	395.35	1.60	-16.75
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CCC2)C=C1)S(C)(=O)=O	REAL300024333130	0	47	0.0	-18.34	390.19	1.43	-16.91
CCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333131	0	46	0.0	-18.37	384.96	0.92	-17.45
CC(C)(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333132	0	49	0.0	-18.23	401.40	1.39	-16.84
CCCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333133	0	49	0.0	-18.51	406.46	1.70	-16.81
CC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333134	0	46	0.0	-18.24	383.01	0.83	-17.41
CCC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333135	0	49	0.0	-18.12	401.13	1.48	-16.64
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)CC2CC2)C=C1)S(C)(=O)=O	REAL300024333136	0	47	0.0	-18.65	393.90	1.70	-16.95
COC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333137	0	47	0.0	-21.40	394.67	0.28	-21.12
COC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333138	0	47	0.0	-21.40	394.67	0.28	-21.12
C=CCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333139	0	47	0.0	-18.26	397.77	1.48	-16.78
COCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333140	0	47	0.0	-18.51	396.63	-0.77	-19.28
C[NH+](C)CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333141	0	49	1.0	-48.60	399.05	0.87	-47.73
CN(C)CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333141	1	48	0.0	-18.82	396.46	-1.52	-20.34
CC(C#N)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333142	0	44	0.0	-25.44	381.94	0.45	-24.99
CC=C(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333143	0	47	0.0	-18.75	391.28	1.45	-17.30
CC1(C(=O)NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CC1	REAL300024333144	0	47	0.0	-18.42	391.73	1.54	-16.88
CC(O)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333145	0	44	0.0	-19.44	374.25	-1.97	-21.41
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CCO2)C=C1)S(C)(=O)=O	REAL300024333146	0	45	0.0	-21.71	381.55	-0.33	-22.04
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)CO)C=C1)S(C)(=O)=O	REAL300024333147	0	41	0.0	-23.16	353.93	-2.76	-25.92
CC(C)(F)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333148	0	46	0.0	-17.71	390.28	0.82	-16.89
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)CC#N)C=C1)S(C)(=O)=O	REAL300024333149	0	41	0.0	-27.14	362.92	-0.17	-27.31
C#CCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333150	0	45	0.0	-18.62	390.24	1.44	-17.18
CC#CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333151	0	42	0.0	-20.33	370.59	0.78	-19.55
C[C@@H]1C[C@H]1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333152	0	47	0.0	-18.47	394.86	1.60	-16.87
C[C@H](O)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333153	0	44	0.0	-19.39	373.76	-1.97	-21.36
C[C@@H](O)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333154	0	44	0.0	-19.70	373.76	-1.97	-21.67
CC(C)(O)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333155	0	47	0.0	-17.69	393.44	-2.41	-20.10
C[C@H]1C[C@@H]1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333156	0	47	0.0	-18.38	394.86	1.60	-16.78
C=C(CO)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333157	0	45	0.0	-20.07	383.43	-2.51	-22.58
CON=CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333158	0	44	0.0	-21.52	385.92	-1.26	-22.78
C=CC(O)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333159	0	45	0.0	-19.14	387.47	-1.43	-20.57
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2(F)CC2)C=C1)S(C)(=O)=O	REAL300024333160	0	44	0.0	-17.11	379.54	0.99	-16.12
CC=C(F)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333161	0	44	0.0	-16.76	382.00	0.83	-15.93
CC(CF)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333162	0	46	0.0	-17.65	388.49	0.97	-16.68
CC=CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333163	0	44	0.0	-18.62	377.03	0.77	-17.85
CCC=CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333164	0	47	0.0	-18.41	397.62	1.53	-16.88
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C(N)=O)C=C1)S(C)(=O)=O	REAL300024333165	0	41	0.0	-18.53	358.31	-4.50	-23.03
C=C1CC1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333166	0	45	0.0	-18.68	387.05	1.50	-17.18
C=C(CC)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333167	0	47	0.0	-18.29	395.04	1.43	-16.86
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C=CCO)C=C1)S(C)(=O)=O	REAL300024333168	0	45	0.0	-21.65	388.13	-2.59	-24.24
CCC(F)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333169	0	46	0.0	-18.98	390.73	0.96	-18.02
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CC2F)C=C1)S(C)(=O)=O	REAL300024333170	0	44	0.0	-17.62	380.77	1.02	-16.60
C[C@@H]1C[C@H]1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333171	0	47	0.0	-18.47	394.86	1.60	-16.87
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2(O)CC2)C=C1)S(C)(=O)=O	REAL300024333172	0	45	0.0	-18.25	381.79	-2.13	-20.38
CO[C@H](C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333173	0	47	0.0	-21.42	395.97	0.22	-21.20
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)CN=[N+]=[N-])C=C1)S(C)(=O)=O	REAL300024333174	0	42	0.0	-21.15	372.57	-3.89	-25.04
CS(=O)(=O)N(C1=CC=C(OCCNC2=CC=CC=N2)C=C1)S(C)(=O)=O	REAL300024333175	0	44	0.0	-17.13	371.68	2.05	-15.08
CS(=O)(=O)N(C1=CC=C(OCCNC2=NC=CC=N2)C=C1)S(C)(=O)=O	REAL300024333176	0	43	0.0	-17.86	368.54	2.70	-15.16
CS(=O)(=O)N(C1=CC=C(OCCNC2=CN=CC=N2)C=C1)S(C)(=O)=O	REAL300024333177	0	43	0.0	-18.10	366.97	0.18	-17.92
CN1N=NN=C1NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333178	0	43	0.0	-21.44	370.60	1.49	-19.95
CS(=O)(=O)N(C1=CC=C(OCCNC2=CN=CC=N2)C=C1)S(C)(=O)=O	REAL300024333179	0	43	0.0	-18.10	366.97	0.18	-17.92
CC1=CC=[NH+]C(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)=C1	REAL300024333180	0	48	1.0	-40.80	396.36	3.18	-37.62
CC1=CC=NC(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)=C1	REAL300024333180	1	47	0.0	-17.11	393.68	2.71	-14.40
CC1=CC=CC(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)=N1	REAL300024333181	0	47	0.0	-17.37	393.79	2.66	-14.71
CC1=CC=CC(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)=[NH+]1	REAL300024333181	1	48	1.0	-39.19	396.25	3.10	-36.09
CS(=O)(=O)N(C1=CC=C(OCCNC2=NC=CS2)C=C1)S(C)(=O)=O	REAL300024333182	0	41	0.0	-15.99	363.71	1.27	-14.72
CS(=O)(=O)N(C1=CC=C(OCCNC2=NC=CC=N2)C=C1)S(C)(=O)=O	REAL300024333183	0	43	0.0	-17.86	368.54	2.70	-15.16
CC1=CC(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)=CC=[NH+]1	REAL300024333184	0	48	1.0	-40.67	397.17	2.25	-38.42
CC1=CC(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)=CC=[NH+]1	REAL300024333185	0	48	1.0	-40.67	397.17	2.25	-38.42
CS(=O)(=O)N(C1=CC=C(OCCNC2=CC=NC=N2)C=C1)S(C)(=O)=O	REAL300024333186	0	43	0.0	-18.29	367.16	1.87	-16.42
CC1=CC(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)=CC=[NH+]1	REAL300024333187	0	48	1.0	-40.67	397.17	2.25	-38.42
CS(=O)(=O)N(C1=CC=C(OCCNC2=CC=CN=N2)C=C1)S(C)(=O)=O	REAL300024333188	0	43	0.0	-21.06	367.25	1.01	-20.05
CC1=C[NH+]=CC=C1NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333189	0	48	1.0	-42.17	393.39	2.44	-39.73
CN1N=NN=C1NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333190	0	43	0.0	-21.44	370.60	1.49	-19.95
CC1=NN=C(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)O1	REAL300024333191	0	43	0.0	-20.06	371.59	-3.41	-23.47
CN1N=CN=C1NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333192	0	44	0.0	-19.34	375.56	3.79	-15.55
CC1=CC=CN=C1NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333193	0	47	0.0	-16.11	391.59	3.10	-13.01
CC1=CC=C[NH+]=C1NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333193	1	48	1.0	-41.49	393.00	3.47	-38.02
CC1=C[NH+]=CC=C1NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333194	0	48	1.0	-42.17	393.39	2.44	-39.73
CS(=O)(=O)N(C1=CC=C(OCCNC2=CN=CC=N2)C=C1)S(C)(=O)=O	REAL300024333195	0	43	0.0	-18.10	366.97	0.18	-17.92
CS(=O)(=O)N(C1=CC=C(OCCNC2=NC=CC=N2)C=C1)S(C)(=O)=O	REAL300024333196	0	43	0.0	-17.86	368.54	2.70	-15.16
CS(=O)(=O)N(C1=CC=C(OCCNC2=CN=CC=N2)C=C1)S(C)(=O)=O	REAL300024333197	0	43	0.0	-18.10	366.97	0.18	-17.92
CS(=O)(=O)N(C1=CC=C(OCCNC2=NC=CS2)C=C1)S(C)(=O)=O	REAL300024333198	0	41	0.0	-15.99	363.71	1.27	-14.72
CC1=NN=C(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)O1	REAL300024333199	0	43	0.0	-20.06	371.59	-3.41	-23.47
CS(=O)(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333200	0	41	0.0	-22.12	360.17	-2.85	-24.97
COC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333201	0	41	0.0	-18.24	353.49	-1.23	-19.47
CN(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333202	0	45	0.0	-19.88	374.75	0.23	-19.65
CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333203	0	45	0.0	-19.44	379.01	-1.16	-20.60
CCCOC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333204	0	47	0.0	-17.67	396.85	0.48	-17.19
C#CCOC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333205	0	43	0.0	-18.76	381.64	0.23	-18.53
CCN(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333206	0	48	0.0	-19.89	397.13	1.23	-18.66
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)OCCF)C=C1)S(C)(=O)=O	REAL300024333207	0	44	0.0	-19.42	381.94	-0.16	-19.58
CC(C)NC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333208	0	48	0.0	-19.45	399.63	-0.34	-19.79
CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333209	0	40	0.0	-18.88	342.87	-0.65	-19.53
CCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333210	0	43	0.0	-18.62	362.96	0.16	-18.46
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)OC2CC2)C=C1)S(C)(=O)=O	REAL300024333211	0	45	0.0	-18.25	384.90	0.47	-17.78
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)N2CCC2)C=C1)S(C)(=O)=O	REAL300024333212	0	46	0.0	-21.20	386.44	0.52	-20.68
CCCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333213	0	48	0.0	-19.36	401.01	-0.40	-19.76
CC1=CC(C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=NC2=CC=CC=C12	REAL300024333214	0	44	0.0	-19.05	366.40	5.28	-13.77
CNC(=O)C(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333215	0	49	1.0	-54.40	398.47	-0.62	-55.02
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=CN=C2)C=C1)S(C)(=O)=O	REAL300024333216	0	48	1.0	-58.74	398.75	2.36	-56.38
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=CO2)C=C1)S(C)(=O)=O	REAL300024333217	0	46	1.0	-54.84	385.17	2.29	-52.55
CC(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333218	0	48	1.0	-50.49	383.80	2.60	-47.89
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=NC=C2)C=C1)S(C)(=O)=O	REAL300024333219	0	48	1.0	-60.95	399.29	2.37	-58.58
CCC(CC)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333220	0	54	1.0	-52.11	419.98	3.89	-48.22
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCCC2)C=C1)S(C)(=O)=O	REAL300024333221	0	49	1.0	-50.56	387.60	2.98	-47.58
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCCCC2)C=C1)S(C)(=O)=O	REAL300024333222	0	52	1.0	-50.97	402.81	3.52	-47.45
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=CC=C2)C=C1)S(C)(=O)=O	REAL300024333223	0	49	1.0	-54.80	404.41	4.14	-50.66
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=NC=CN2)C=C1)S(C)(=O)=O	REAL300024333224	0	46	1.0	-58.20	383.84	0.87	-57.33
CS(=O)(=O)N(C1=CC=C(OCCNCC2=NC=CN2)C=C1)S(C)(=O)=O	REAL300024333224	1	45	0.0	-20.61	381.39	-0.53	-21.14
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CNN=C2)C=C1)S(C)(=O)=O	REAL300024333225	0	46	1.0	-58.29	383.77	0.64	-57.65
CC(C)(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333226	0	51	1.0	-50.37	400.27	3.23	-47.14
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=NNC=C2)C=C1)S(C)(=O)=O	REAL300024333227	0	46	1.0	-53.88	384.33	0.55	-53.33
CS(=O)(=O)N(C1=CC=C(OCCNCC2=NNC=C2)C=C1)S(C)(=O)=O	REAL300024333227	1	45	0.0	-19.04	381.87	-0.88	-19.92
CC1CCC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024333228	0	52	1.0	-51.24	407.58	3.68	-47.56
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCOCC2)C=C1)S(C)(=O)=O	REAL300024333229	0	50	1.0	-54.12	393.94	1.14	-52.98
CCC(C)(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333230	0	54	1.0	-50.98	414.50	3.74	-47.24
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CNC=C2)C=C1)S(C)(=O)=O	REAL300024333231	0	47	1.0	-51.38	388.63	2.05	-49.33
CC1CCCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333232	0	52	1.0	-49.43	401.55	3.98	-45.45
CCC(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333233	0	51	1.0	-51.20	401.53	3.24	-47.96
CC1(C[NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CC1	REAL300024333234	0	49	1.0	-51.33	392.85	3.49	-47.84
CC1(C[NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)COC1	REAL300024333235	0	50	1.0	-57.28	400.86	1.09	-56.19
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2(F)CC2)C=C1)S(C)(=O)=O	REAL300024333236	0	46	1.0	-53.06	381.77	2.80	-50.26
CC1(C[NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CCC1	REAL300024333237	0	52	1.0	-51.70	408.28	3.81	-47.89
CS(=O)(=O)N(C1=CC=C(OCCNCC2=COC=N2)C=C1)S(C)(=O)=O	REAL300024333238	0	44	0.0	-17.70	376.16	-2.60	-20.30
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=COC=N2)C=C1)S(C)(=O)=O	REAL300024333238	1	45	1.0	-55.59	379.84	-1.24	-56.83
CS(=O)(=O)N(C1=CC=C(OCCNCC2=NC=CO2)C=C1)S(C)(=O)=O	REAL300024333239	0	44	0.0	-18.09	376.94	-2.53	-20.62
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=NC=CO2)C=C1)S(C)(=O)=O	REAL300024333239	1	45	1.0	-56.13	379.90	-1.12	-57.25
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CN=CN2)C=C1)S(C)(=O)=O	REAL300024333240	0	46	1.0	-60.77	383.29	1.68	-59.09
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CNC=N2)C=C1)S(C)(=O)=O	REAL300024333240	1	46	1.0	-53.21	383.28	1.73	-51.48
CS(=O)(=O)N(C1=CC=C(OCCNCC2=NOC=C2)C=C1)S(C)(=O)=O	REAL300024333241	0	44	0.0	-19.44	376.45	0.06	-19.38
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=NOC=C2)C=C1)S(C)(=O)=O	REAL300024333241	1	45	1.0	-55.79	378.91	1.46	-54.33
CC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333242	0	45	1.0	-47.98	361.69	1.67	-46.31
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CC3CC3C2)C=C1)S(C)(=O)=O	REAL300024333243	0	50	1.0	-52.40	397.02	3.74	-48.66
CS(=O)(=O)N(C1=CC=C(OCCNS(N)(=O)=O)C=C1)S(C)(=O)=O	REAL300024333244	0	40	0.0	-21.81	353.55	-5.46	-27.27
CNC(=O)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333245	0	44	0.0	-18.51	380.74	-3.00	-21.51
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)CCO)C=C1)S(C)(=O)=O	REAL300024333246	0	44	0.0	-18.99	374.88	-3.17	-22.16
CCN(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333247	0	48	0.0	-19.89	397.13	1.23	-18.66
CNC(=O)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333248	0	44	0.0	-18.51	380.74	-3.00	-21.51
C=CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333249	0	46	0.0	-19.19	391.82	-0.62	-19.81
C#CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333250	0	44	0.0	-19.23	385.28	-0.66	-19.89
CC(C)NC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333251	0	48	0.0	-19.45	399.63	-0.34	-19.79
CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333252	0	45	0.0	-19.44	379.01	-1.16	-20.60
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NC2CC2)C=C1)S(C)(=O)=O	REAL300024333253	0	46	0.0	-19.20	389.62	-0.28	-19.48
CCCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333254	0	48	0.0	-19.36	401.01	-0.40	-19.76
CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333255	0	45	0.0	-19.44	379.01	-1.16	-20.60
C#CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333256	0	44	0.0	-19.23	385.28	-0.66	-19.89
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NC2CC2)C=C1)S(C)(=O)=O	REAL300024333257	0	46	0.0	-19.20	389.62	-0.28	-19.48
CC(C)NC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333258	0	48	0.0	-19.45	399.63	-0.34	-19.79
C=CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333259	0	46	0.0	-19.19	391.82	-0.62	-19.81
CCCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333260	0	48	0.0	-19.36	401.01	-0.40	-19.76
CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333261	0	45	0.0	-19.44	379.01	-1.16	-20.60
CONC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333262	0	43	0.0	-22.79	371.02	-0.96	-23.75
C#CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333263	0	44	0.0	-19.23	385.28	-0.66	-19.89
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NCCF)C=C1)S(C)(=O)=O	REAL300024333264	0	45	0.0	-21.08	386.09	-1.02	-22.10
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)N2CCC2)C=C1)S(C)(=O)=O	REAL300024333265	0	46	0.0	-21.20	386.44	0.52	-20.68
CC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333266	0	46	0.0	-18.24	383.01	0.83	-17.41
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CCC2)C=C1)S(C)(=O)=O	REAL300024333267	0	47	0.0	-18.34	390.19	1.43	-16.91
CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333268	0	40	0.0	-18.88	342.87	-0.65	-19.53
COCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333269	0	44	0.0	-21.65	375.68	-0.48	-22.13
CCOCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333270	0	47	0.0	-21.65	397.54	0.48	-21.17
CC1CC1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333271	0	47	0.0	-18.35	395.35	1.60	-16.75
CCCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333272	0	49	0.0	-18.51	406.46	1.70	-16.81
CCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333273	0	46	0.0	-18.37	384.96	0.92	-17.45
CCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333274	0	43	0.0	-18.62	362.96	0.16	-18.46
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CC2)C=C1)S(C)(=O)=O	REAL300024333275	0	44	0.0	-18.50	373.48	0.93	-17.57
CC(C)CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333276	0	49	0.0	-17.87	401.18	1.51	-16.36
CCC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333277	0	49	0.0	-18.12	401.13	1.48	-16.64
CSCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333278	0	44	0.0	-20.79	386.02	0.58	-20.21
CC(C)(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333279	0	49	0.0	-18.23	401.40	1.39	-16.84
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)CC2CC2)C=C1)S(C)(=O)=O	REAL300024333280	0	47	0.0	-18.65	393.90	1.70	-16.95
COC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333281	0	47	0.0	-21.40	394.67	0.28	-21.12
COC(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333282	0	47	0.0	-21.40	394.67	0.28	-21.12
C=CCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333283	0	47	0.0	-18.26	397.77	1.48	-16.78
COCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333284	0	47	0.0	-18.51	396.63	-0.77	-19.28
CC(C#N)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333285	0	44	0.0	-25.44	381.94	0.45	-24.99
CC1(C(=O)NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CC1	REAL300024333286	0	47	0.0	-18.42	391.73	1.54	-16.88
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CCO2)C=C1)S(C)(=O)=O	REAL300024333287	0	45	0.0	-21.71	381.55	-0.33	-22.04
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C(F)F)C=C1)S(C)(=O)=O	REAL300024333288	0	40	0.0	-20.69	355.29	-0.38	-21.07
C[C@@H]1C[C@H]1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333289	0	47	0.0	-18.47	394.86	1.60	-16.87
C[C@H]1C[C@@H]1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333290	0	47	0.0	-18.38	394.86	1.60	-16.78
C#CCCC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333291	0	45	0.0	-18.62	390.24	1.44	-17.18
CON=CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333292	0	44	0.0	-21.52	385.92	-1.26	-22.78
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2(F)CC2)C=C1)S(C)(=O)=O	REAL300024333293	0	44	0.0	-17.11	379.54	0.99	-16.12
C=C1CC1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333294	0	45	0.0	-18.68	387.05	1.50	-17.18
CC(CF)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333295	0	46	0.0	-17.65	388.49	0.97	-16.68
CCC(F)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333296	0	46	0.0	-18.98	390.73	0.96	-18.02
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C2CC2F)C=C1)S(C)(=O)=O	REAL300024333297	0	44	0.0	-17.62	380.77	1.02	-16.60
C[C@@H]1C[C@H]1C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333298	0	47	0.0	-18.47	394.86	1.60	-16.87
CO[C@H](C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333299	0	47	0.0	-21.42	395.97	0.22	-21.20
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NC2CC2)C=C1)S(C)(=O)=O	REAL300024333300	0	46	0.0	-19.20	389.62	-0.28	-19.48
CNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333301	0	42	0.0	-20.03	357.52	-2.01	-22.04
CS(=O)(=O)N(C1=CC=C(OCCNC(N)=O)C=C1)S(C)(=O)=O	REAL300024333302	0	39	0.0	-19.75	336.09	-3.45	-23.20
CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333303	0	45	0.0	-19.44	379.01	-1.16	-20.60
CC(C)NC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333304	0	48	0.0	-19.45	399.63	-0.34	-19.79
C#CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333305	0	44	0.0	-19.23	385.28	-0.66	-19.89
C#CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333306	0	44	0.0	-19.23	385.28	-0.66	-19.89
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NCCO)C=C1)S(C)(=O)=O	REAL300024333307	0	46	0.0	-21.13	390.85	-4.49	-25.62
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NC2CC2)C=C1)S(C)(=O)=O	REAL300024333308	0	46	0.0	-19.20	389.62	-0.28	-19.48
CCCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333309	0	48	0.0	-19.36	401.01	-0.40	-19.76
C#CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333310	0	44	0.0	-19.23	385.28	-0.66	-19.89
C=CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333311	0	46	0.0	-19.19	391.82	-0.62	-19.81
CC(C)NC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333312	0	48	0.0	-19.45	399.63	-0.34	-19.79
CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333313	0	45	0.0	-19.44	379.01	-1.16	-20.60
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)N2CCC2)C=C1)S(C)(=O)=O	REAL300024333314	0	46	0.0	-21.20	386.44	0.52	-20.68
CCN(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333315	0	48	0.0	-19.89	397.13	1.23	-18.66
CON(C)C(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333316	0	46	0.0	-18.78	391.02	0.04	-18.74
CONC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333317	0	43	0.0	-22.79	371.02	-0.96	-23.75
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NCCF)C=C1)S(C)(=O)=O	REAL300024333318	0	45	0.0	-21.08	386.09	-1.02	-22.10
C#CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333319	0	44	0.0	-19.23	385.28	-0.66	-19.89
CCONC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333320	0	46	0.0	-22.58	392.88	-0.02	-22.60
C#CCNC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333321	0	44	0.0	-19.23	385.28	-0.66	-19.89
CS(=O)(=O)N(C1=CC=C(OCCNC(N)=[NH2+])C=C1)S(C)(=O)=O	REAL300024333322	0	41	1.0	-44.02	342.04	-0.46	-44.48
CNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024333323	0	47	1.0	-40.18	382.41	1.68	-38.50
CS(=O)(=O)N(C1=CC=C(OCCNC(N)=[NH2+])C=C1)S(C)(=O)=O	REAL300024333324	0	41	1.0	-44.02	342.04	-0.46	-44.48
C=CCNC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333325	0	48	1.0	-42.95	396.82	1.95	-41.00
CS(=O)(=O)N(C1=CC=C(OCCNC(N)=[NH2+])C=C1)S(C)(=O)=O	REAL300024333326	0	41	1.0	-44.02	342.04	-0.46	-44.48
CCCNC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333327	0	50	1.0	-42.52	406.01	2.16	-40.36
CNC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333328	0	44	1.0	-42.34	363.02	0.58	-41.76
CC(C)NC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333329	0	50	1.0	-41.90	403.87	2.17	-39.73
CN(C)C(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333330	0	47	1.0	-41.07	383.45	2.03	-39.04
CS(=O)(=O)N(C1=CC=C(OCCNC(=[NH2+])NC2CC2)C=C1)S(C)(=O)=O	REAL300024333331	0	48	1.0	-42.69	393.92	2.33	-40.36
CNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024333332	0	47	1.0	-40.18	382.41	1.68	-38.50
CCNC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333333	0	47	1.0	-42.16	384.01	1.41	-40.75
CN1CC[NH+]=C1NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333334	0	48	1.0	-39.80	389.91	2.84	-36.96
CC1C[NH+]=C(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)N1	REAL300024333335	0	48	1.0	-40.55	390.46	1.63	-38.92
CS(=O)(=O)N(C1=CC=C(OCCNC(=[NH2+])N2CCC2)C=C1)S(C)(=O)=O	REAL300024333336	0	48	1.0	-40.03	392.89	2.85	-37.18
CC(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333337	0	45	1.0	-50.78	360.36	-0.37	-51.15
CCOCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333338	0	51	1.0	-52.68	406.39	2.89	-49.79
CC([NH2+]C1CCCCC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333339	0	54	1.0	-49.40	398.54	4.95	-44.45
CC([NH2+]C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333340	0	42	1.0	-47.14	340.67	2.78	-44.36
CC(CCO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333341	0	51	1.0	-53.26	398.31	0.83	-52.43
CC(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333342	0	47	1.0	-49.14	368.65	3.53	-45.61
CCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333343	0	47	1.0	-50.26	372.37	3.63	-46.63
CC([NH2+]CC1=CC=CN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333344	0	47	1.0	-57.97	383.59	3.32	-54.65
CC(NCC1=CC=CN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333344	1	46	0.0	-14.71	383.81	2.21	-12.50
CC([NH2+]C1CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333345	0	48	1.0	-48.80	372.39	4.00	-44.80
CCC(CC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333346	0	50	1.0	-46.89	378.36	3.91	-42.98
CC([NH2+]CCC1=CC=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333347	0	50	1.0	-52.91	404.48	4.09	-48.82
CCCCCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333348	0	56	1.0	-49.22	423.51	5.42	-43.80
CC([NH2+]C1CCCCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333349	0	54	1.0	-50.50	400.52	4.88	-45.62
CC(C)CCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333350	0	56	1.0	-48.65	425.13	5.49	-43.16
COCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333351	0	48	1.0	-52.79	384.54	1.92	-50.87
CC([NH2+]CCCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333352	0	45	1.0	-52.77	361.79	-0.48	-53.25
CC(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333353	0	50	1.0	-50.92	389.93	4.14	-46.78
CSCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333354	0	48	1.0	-54.06	395.60	4.09	-49.97
CSCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333355	0	51	1.0	-54.30	417.10	4.87	-49.43
CSCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333356	0	48	1.0	-47.74	384.07	3.43	-44.31
CC(C)C(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333357	0	50	1.0	-47.04	377.91	3.81	-43.23
CC([NH2+]CCOCCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333358	0	49	1.0	-50.31	395.00	-0.91	-51.22
CC([NH2+]CCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333359	0	42	1.0	-47.93	340.01	-1.17	-49.10
CC([NH2+]CC1=COC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333360	0	45	1.0	-53.41	369.49	3.08	-50.33
CC(NCC1=COC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333360	1	44	0.0	-14.33	369.72	1.96	-12.37
CC(C)NC(=O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333361	0	51	1.0	-54.61	409.04	1.45	-53.16
CC(C)NC(=O)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333361	1	50	0.0	-17.58	409.77	0.36	-17.22
CC([NH2+]C1CCN(C)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333362	0	53	1.0	-51.31	404.13	1.94	-49.37
CC(NC1CC[NH+](C)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333362	1	53	1.0	-45.27	408.69	3.42	-41.85
CC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)N(C)C	REAL300024333363	0	52	1.0	-47.51	397.33	2.01	-45.50
CC(NCC(C)[NH+](C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333363	1	52	1.0	-44.04	396.98	2.87	-41.17
CC1=NOC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333364	0	46	0.0	-15.86	385.91	2.18	-13.68
CC1=NOC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333364	1	47	1.0	-59.97	385.71	3.26	-56.71
CC([NH2+]CCS(C)(=O)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333365	0	47	1.0	-66.03	392.51	-0.39	-66.42
CC(NCCS(C)(=O)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333365	1	46	0.0	-22.49	393.07	-1.50	-23.99
CC(O)CC(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333366	0	54	1.0	-52.22	418.33	1.65	-50.57
CCC(CCO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333367	0	51	1.0	-51.54	393.67	0.71	-50.83
CC([NH2+]C1CCOCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333368	0	49	1.0	-52.83	379.01	2.08	-50.75
CC([NH2+]CC1COCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333369	0	50	1.0	-53.11	394.71	1.37	-51.74
CC(O)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333370	0	48	1.0	-52.16	382.67	0.35	-51.81
CC([NH2+]C1CCC(=O)NC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333371	0	49	1.0	-65.34	385.08	0.50	-64.84
CC(C)C(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333372	0	51	1.0	-51.94	398.52	0.96	-50.98
CC1=CC=CC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=N1	REAL300024333373	0	49	0.0	-14.71	405.45	2.77	-11.94
CC1=CC=CC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=N1	REAL300024333373	1	50	1.0	-51.55	405.85	3.87	-47.68
CC(NCC1=NC=CS1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333374	0	43	0.0	-15.22	373.27	1.13	-14.09
CC([NH2+]CC1CC=CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333375	0	52	1.0	-54.81	402.14	5.33	-49.48
CC([NH2+]CCCCC#N)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333376	0	48	1.0	-63.19	393.22	4.15	-59.04
CC([NH2+]C1CC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333377	0	45	1.0	-48.39	362.48	3.46	-44.93
CCOCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333378	0	54	1.0	-53.45	427.40	3.67	-49.78
CCOCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333379	0	51	1.0	-47.26	399.83	2.79	-44.47
CC([NH2+]CC1(C)CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333380	0	52	1.0	-55.96	401.55	2.83	-53.13
CC([NH2+]C1CCCCC1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333381	0	52	1.0	-47.98	395.26	1.42	-46.56
CC([NH2+]C(C)C1CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333382	0	54	1.0	-49.70	406.41	5.12	-44.58
CC([NH2+]CC1CCCC1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333383	0	52	1.0	-52.36	403.99	1.41	-50.95
CC(CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333384	0	45	1.0	-47.30	355.72	-0.57	-47.87
COCC(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333385	0	51	1.0	-52.69	401.10	2.64	-50.05
CC([NH2+]CC(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333386	0	50	1.0	-49.40	385.13	4.19	-45.21
CC([NH2+]CC1CCCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333387	0	52	1.0	-49.81	403.58	3.28	-46.53
CC([NH2+]CCN1C=CN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333388	0	48	1.0	-64.96	391.27	4.67	-60.29
CC([NH2+]CCC1=CC=CO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333389	0	48	1.0	-55.57	391.05	3.99	-51.58
CC([NH2+]CC1=CC=CS1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333390	0	45	1.0	-51.48	379.50	4.21	-47.27
CC1=CC=CC=C1C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333391	0	51	1.0	-52.11	404.09	5.72	-46.39
CC1=CC=CC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333392	0	51	1.0	-54.02	410.66	5.77	-48.25
CC(=O)NCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333393	0	51	1.0	-61.55	411.66	1.21	-60.34
CC(NCC1=NC=CN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333394	0	47	0.0	-16.52	389.00	2.38	-14.14
CCCNC(=O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333395	0	51	1.0	-55.01	409.92	1.42	-53.59
CCCNC(=O)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333395	1	50	0.0	-17.63	410.15	0.31	-17.32
CC([NH2+]CCN1CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333396	0	53	1.0	-51.52	408.25	1.91	-49.61
CC(NCC[NH+]1CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333396	1	53	1.0	-45.82	411.38	3.36	-42.46
CC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1=CC=CN=C1	REAL300024333397	0	50	1.0	-51.82	398.44	3.88	-47.94
CC(NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1=CC=CN=C1	REAL300024333397	1	49	0.0	-14.24	402.21	3.16	-11.08
CC(NCC1=NC=NN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333398	0	46	0.0	-19.88	383.78	2.24	-17.64
CC([NH2+]CC(C)(C)CCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333399	0	54	1.0	-52.29	410.27	1.36	-50.93
CSC(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333400	0	51	1.0	-46.64	402.75	4.49	-42.15
COC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(C)C	REAL300024333401	0	54	1.0	-50.52	415.09	3.62	-46.90
CC([NH2+]CC(C)(O)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333402	0	52	1.0	-52.67	404.14	2.08	-50.59
COCC(C)(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333403	0	52	1.0	-54.18	410.32	-0.29	-54.47
CC(C)C(C)(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333404	0	54	1.0	-51.27	407.94	1.37	-49.90
CCCC(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333405	0	51	1.0	-52.05	402.63	1.23	-50.82
CCCC(C)(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333406	0	54	1.0	-51.27	416.33	1.85	-49.42
CCC(C)C(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333407	0	54	1.0	-52.23	413.73	1.81	-50.42
CSCCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333408	0	51	1.0	-51.47	407.06	4.45	-47.02
CC1=NNC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333409	0	48	1.0	-60.15	391.10	2.05	-58.10
CC1=CC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=NN1	REAL300024333409	1	47	0.0	-17.01	390.34	0.95	-16.06
CC1=NNC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333409	1	47	0.0	-16.17	390.34	0.95	-15.22
CC(CCO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333410	0	48	1.0	-50.65	374.02	-0.14	-50.79
CCC(COC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333411	0	51	1.0	-45.98	395.33	2.66	-43.32
COCC(CCO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333412	0	52	1.0	-50.74	407.52	-0.67	-51.41
CC(C)CCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333413	0	56	1.0	-51.28	432.93	5.70	-45.58
CCCCOCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333414	0	54	1.0	-48.62	427.12	3.79	-44.83
CCC(CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333415	0	48	1.0	-46.93	372.95	-0.06	-46.99
CC([NH2+]CC1CCCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333416	0	54	1.0	-53.06	410.27	5.42	-47.64
CCCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333417	0	53	1.0	-50.99	415.36	5.19	-45.80
CC(NCCC[NH+](C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333418	0	52	1.0	-45.91	408.52	3.06	-42.85
CC([NH2+]CCC[NH+](C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333418	1	53	2.0	-117.49	408.32	4.17	-113.32
CC(NCC1=CC=CO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333419	0	44	0.0	-14.17	369.24	2.12	-12.05
CC([NH2+]CC1=CC=CO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333419	1	45	1.0	-52.46	370.04	3.21	-49.25
COCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333420	0	45	1.0	-48.12	362.27	1.23	-46.89
CCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333421	0	47	1.0	-46.25	361.63	3.22	-43.03
CCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333422	0	50	1.0	-50.80	393.86	4.41	-46.39
COCC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(C)C	REAL300024333423	0	54	1.0	-46.75	413.53	3.18	-43.57
CC([NH2+]C(C)C1=CC=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333424	0	50	1.0	-47.16	400.00	4.19	-42.97
CC(NC(C)C1=CC=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333424	1	49	0.0	-13.41	402.51	3.19	-10.22
CC[NH+](CC)CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333425	0	55	1.0	-45.18	418.23	3.40	-41.78
CCN(CC)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333425	1	55	1.0	-51.13	416.01	2.28	-48.85
CC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1=CC=CC=C1	REAL300024333426	0	51	1.0	-50.29	403.10	5.69	-44.60
CC([NH2+]CC1=CC=CC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333427	0	48	1.0	-52.87	389.28	5.09	-47.78
CC([NH2+]C1CCCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333428	0	51	1.0	-49.14	387.43	4.46	-44.68
CC([NH2+]CCC1=CC=CC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333429	0	51	1.0	-56.17	410.77	5.89	-50.28
CC([NH2+]CC1CCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333430	0	49	1.0	-49.62	385.79	2.45	-47.17
CC1=CC=C(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=C1	REAL300024333431	0	51	1.0	-52.97	410.19	5.77	-47.20
CC(C)OCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333432	0	54	1.0	-52.68	426.17	3.63	-49.05
CC([NH2+]CC1=CN(C)N=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333433	0	48	1.0	-57.21	392.08	2.91	-54.30
CC(NCC1=CN(C)N=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333433	1	47	0.0	-16.06	391.68	1.78	-14.28
CC([NH2+][C@H](C)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333434	0	45	1.0	-47.06	355.35	-0.52	-47.58
CC(C)CC(CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333435	0	54	1.0	-47.71	410.01	1.51	-46.20
CC(CO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333436	0	48	1.0	-52.76	378.85	0.23	-52.53
CC1=C(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=CO1	REAL300024333437	0	48	1.0	-52.88	389.15	3.88	-49.00
CC1=C(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=CO1	REAL300024333437	1	47	0.0	-13.65	390.73	2.73	-10.92
CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333438	0	41	1.0	-48.62	328.87	2.08	-46.54
CC([NH2+]CC1CCCS1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333439	0	49	1.0	-49.51	393.73	4.57	-44.94
C=CC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333440	0	45	1.0	-46.91	359.84	3.19	-43.72
CCC1CCCC1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333441	0	54	1.0	-49.40	406.22	5.61	-43.79
CC(NCC1=NN=CN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333442	0	46	0.0	-23.61	384.55	3.07	-20.54
CC([NH2+]C(C)C1CCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333443	0	52	1.0	-47.10	398.60	2.87	-44.23
CC([NH2+]CC1CCOCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333444	0	52	1.0	-56.22	400.90	3.02	-53.20
CCC1(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CCC1	REAL300024333445	0	54	1.0	-51.67	405.63	5.24	-46.43
CCC(CCO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333446	0	54	1.0	-53.46	416.19	1.47	-51.99
CC([NH2+]CC1(C)CCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333447	0	52	1.0	-48.02	402.24	3.12	-44.90
CC([NH2+]CC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333448	0	45	1.0	-51.05	360.53	3.64	-47.41
CC([NH2+]CCC1CCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333449	0	52	1.0	-51.42	406.78	3.18	-48.24
CC([NH2+]CCC1=CC=CN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333450	0	50	1.0	-59.27	405.13	4.08	-55.19
CC([NH2+]C1CCCNC1=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333451	0	49	1.0	-49.92	383.07	0.53	-49.39
CC(NC1CCCNC1=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333451	1	48	0.0	-16.54	385.32	-0.39	-16.93
CC1=CC=C(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=N1	REAL300024333452	0	50	1.0	-58.12	405.71	3.93	-54.19
CC1=CC=C(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=N1	REAL300024333452	1	49	0.0	-14.91	405.42	2.82	-12.09
CCOCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333453	0	48	1.0	-48.28	383.63	2.20	-46.08
CC([NH2+]CC1CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333454	0	49	1.0	-54.22	382.93	2.20	-52.02
CC([NH2+]CC(O)C(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333455	0	45	1.0	-57.63	372.77	-0.15	-57.78
CC(NCC(O)C(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333455	1	44	0.0	-15.66	372.81	-1.26	-16.92
CC(C)[C@@H](CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333456	0	51	1.0	-46.60	387.66	0.83	-45.77
CC([NH2+]C1CCCC1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333457	0	54	1.0	-48.51	405.83	5.41	-43.10
COCCOCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333458	0	52	1.0	-49.75	417.75	1.47	-48.28
COCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333459	0	51	1.0	-53.54	405.54	2.70	-50.84
CCC(CC)C(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333460	0	56	1.0	-46.29	409.79	5.21	-41.08
CC([NH2+]CC1(O)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333461	0	49	1.0	-49.35	385.89	0.93	-48.42
CC([NH2+]CC(C)(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333462	0	48	1.0	-50.42	378.01	0.34	-50.08
CC(C)[N@H+](C)CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333463	0	55	1.0	-45.08	421.44	3.48	-41.60
CC(C)[N@@H+](C)CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333463	1	55	1.0	-43.05	421.35	3.45	-39.60
CC(C)N(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333463	1	55	1.0	-50.99	419.24	2.29	-48.70
CC([NH2+]CCOCC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333464	0	52	1.0	-50.26	415.78	3.79	-46.47
CC([NH2+]CC1=CSC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333465	0	45	1.0	-53.98	379.24	4.05	-49.93
CC(NCC1=CSC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333465	1	44	0.0	-12.79	378.96	2.93	-9.86
CC([NH2+]CCC1=CC=NC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333466	0	50	1.0	-61.67	405.64	4.12	-57.55
CC([NH2+][C@@H](C)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333467	0	45	1.0	-47.36	355.74	-0.58	-47.94
CCC(O)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333468	0	51	1.0	-52.64	403.44	1.16	-51.48
CCC(O)(CC)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333469	0	54	1.0	-52.39	409.42	1.87	-50.52
COCCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333470	0	54	1.0	-53.53	427.54	3.48	-50.05
CC([NH2+]CC1(CO)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333471	0	49	1.0	-52.64	391.89	0.82	-51.82
CC(NCC1=NOC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333472	0	43	0.0	-15.85	364.36	1.29	-14.56
CC([NH2+]CC1=CN(C)C=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333473	0	49	1.0	-50.18	396.11	4.76	-45.42
COCCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333474	0	51	1.0	-50.14	395.80	2.27	-47.87
CC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1=CN(C)C=C1	REAL300024333475	0	52	1.0	-47.38	412.24	5.29	-42.09
CC([NH2+]C1CCCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333476	0	49	1.0	-50.96	378.97	2.11	-48.85
CCC(CC)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333477	0	53	1.0	-51.27	399.86	4.65	-46.62
CC(NCC(O)C[NH+](C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333478	0	53	1.0	-47.17	417.67	-0.14	-47.31
CC([NH2+]CC(O)CN(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333478	1	53	1.0	-53.08	416.64	-1.39	-54.47
CC(NCC1=NNC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333479	0	44	0.0	-17.35	368.91	0.38	-16.97
CC([NH2+]CC1=NNC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333479	1	45	1.0	-51.44	369.19	1.47	-49.97
CC(CCCO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333480	0	51	1.0	-49.39	395.01	0.60	-48.79
CC([NH2+]CCCOCCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333481	0	52	1.0	-54.67	417.27	-0.23	-54.90
CC(CS(C)=O)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333482	0	49	1.0	-61.07	391.54	0.92	-60.15
CC(O)CC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333483	0	51	1.0	-48.03	395.57	0.91	-47.12
C=CCCCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333484	0	54	1.0	-50.28	414.82	5.20	-45.08
CC([NH2+]CCCCCCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333485	0	54	1.0	-54.02	426.29	1.85	-52.17
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C(C)(C)C	REAL300024333486	0	54	1.0	-48.39	409.71	3.50	-44.89
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1(C)CC1	REAL300024333487	0	52	1.0	-49.44	409.08	3.87	-45.57
CC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333488	0	45	1.0	-47.98	361.69	1.67	-46.31
CC(CC1CC1)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333489	0	52	1.0	-49.62	412.65	3.98	-45.64
CCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333490	0	48	1.0	-48.03	379.97	2.48	-45.55
CCCCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333491	0	54	1.0	-49.83	422.47	4.02	-45.81
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCCC2)C=C1)S(C)(=O)=O	REAL300024333492	0	49	1.0	-50.56	387.60	2.98	-47.58
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCCCC2)C=C1)S(C)(=O)=O	REAL300024333493	0	52	1.0	-50.97	402.81	3.52	-47.45
CCCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333494	0	51	1.0	-49.07	401.47	3.24	-45.83
CCC(C)C(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333495	0	54	1.0	-49.19	414.35	3.61	-45.58
CCC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C(C)C	REAL300024333496	0	54	1.0	-48.88	411.78	3.60	-45.28
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1CC1	REAL300024333497	0	49	1.0	-50.16	386.70	3.00	-47.16
CCOCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333498	0	52	1.0	-48.05	415.23	1.85	-46.20
CC1CCC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024333499	0	52	1.0	-51.24	407.58	3.68	-47.56
CCC(COC)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333500	0	52	1.0	-48.97	411.58	1.66	-47.31
CCC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1CC1	REAL300024333501	0	52	1.0	-48.90	405.14	3.77	-45.13
COC(C)C(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333502	0	52	1.0	-50.74	411.05	1.57	-49.17
CC(C)C(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333503	0	51	1.0	-48.56	396.83	2.97	-45.59
CC(CC(N)=O)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333504	0	49	1.0	-50.16	395.01	-1.38	-51.54
CC1CCCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333505	0	52	1.0	-49.43	401.55	3.98	-45.45
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCOCC2)C=C1)S(C)(=O)=O	REAL300024333506	0	50	1.0	-54.12	393.94	1.14	-52.98
CC1OCCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333507	0	50	1.0	-55.14	397.35	1.16	-53.98
CCCC(CC)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333508	0	54	1.0	-49.73	419.06	3.89	-45.84
CC1CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024333509	0	49	1.0	-50.00	391.73	3.08	-46.92
C=CCCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333510	0	52	1.0	-50.94	414.28	3.80	-47.14
CC1CCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333511	0	49	1.0	-49.72	391.71	3.04	-46.68
CC1(C)CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024333512	0	52	1.0	-50.79	411.03	3.52	-47.27
CCC1CCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333513	0	52	1.0	-50.31	408.57	4.06	-46.25
CC1(C)CCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333514	0	52	1.0	-49.48	408.26	3.78	-45.70
CC1CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1C	REAL300024333515	0	52	1.0	-50.13	404.74	3.85	-46.28
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1CC1C	REAL300024333516	0	52	1.0	-50.05	409.14	3.70	-46.35
CC1CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CO1	REAL300024333517	0	50	1.0	-54.87	399.05	1.28	-53.59
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCCC2F)C=C1)S(C)(=O)=O	REAL300024333518	0	49	1.0	-52.09	392.76	3.17	-48.92
CC1COCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333519	0	50	1.0	-53.85	392.20	1.44	-52.41
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CC3(CC3)C2)C=C1)S(C)(=O)=O	REAL300024333520	0	50	1.0	-51.87	403.09	3.80	-48.07
CC(O)C(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024333521	0	49	1.0	-52.02	386.19	-0.46	-52.48
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CC3CC3C2)C=C1)S(C)(=O)=O	REAL300024333522	0	50	1.0	-52.40	397.02	3.74	-48.66
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C(C)(C)O	REAL300024333523	0	52	1.0	-50.19	403.58	-0.07	-50.26
C=CC1CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024333524	0	50	1.0	-51.71	404.09	3.66	-48.05
CCCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333525	0	50	1.0	-47.55	384.07	3.97	-43.58
CC([NH2+]CCOC1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333526	0	52	1.0	-50.36	410.77	3.62	-46.74
CC(NCC1=NN=CO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333527	0	42	0.0	-18.31	359.00	-3.81	-22.12
CC([NH2+]C1(C2CC2)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333528	0	49	1.0	-45.66	380.51	4.82	-40.84
C=CCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333529	0	48	1.0	-46.61	378.94	3.94	-42.67
CC([NH2+]C1CCCOCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333530	0	52	1.0	-51.51	391.53	3.09	-48.42
CCCC(CC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333531	0	53	1.0	-48.60	403.23	4.82	-43.78
CC([NH2+]C1CCSCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333532	0	49	1.0	-55.72	387.05	4.17	-51.55
CCCCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333533	0	56	1.0	-51.00	436.37	5.98	-45.02
CC([NH2+]C1CCCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333534	0	51	1.0	-49.14	387.43	4.46	-44.68
CC1=CC=NC(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333535	0	46	0.0	-14.90	379.66	3.81	-11.09
CC1=CC=[NH+]C(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333535	1	47	1.0	-40.66	382.89	4.28	-36.38
CC1=CC=CC(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333536	0	47	0.0	-13.71	385.01	4.71	-9.00
COC1=CC=CC(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333537	0	48	0.0	-15.22	392.97	3.34	-11.88
CC(NC1=CC=C(F)C=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333538	0	44	0.0	-14.32	369.40	4.11	-10.21
CC1=CC=C(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=C1	REAL300024333539	0	47	0.0	-13.18	384.88	4.72	-8.46
CC([NH2+]C1CCOC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333540	0	49	1.0	-51.85	377.78	2.51	-49.34
COCC(O)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333541	0	52	1.0	-55.83	415.80	-0.37	-56.20
CC1=CC=C(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C(C)=N1	REAL300024333542	0	49	0.0	-15.67	398.34	3.65	-12.02
CC([NH2+]CC1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333543	0	48	1.0	-51.69	377.59	4.16	-47.53
CC([NH2+]CC1COCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333544	0	50	1.0	-53.11	394.71	1.37	-51.74
CC(C)CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333545	0	53	1.0	-51.48	410.93	4.92	-46.56
CC([NH2+]CC1(CO)COC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333546	0	50	1.0	-60.76	394.86	-0.16	-60.92
COCC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1CC1	REAL300024333547	0	52	1.0	-47.51	410.02	3.21	-44.30
CC(C)CC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333548	0	53	1.0	-48.62	403.04	4.52	-44.10
CSC(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333549	0	48	1.0	-48.75	390.03	3.95	-44.80
CC([NH2+]CCN1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333550	0	50	1.0	-50.65	392.10	0.55	-50.10
CC([NH2+]CC1CC1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333551	0	51	1.0	-51.99	400.56	4.77	-47.22
CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333552	0	44	1.0	-49.40	350.87	2.85	-46.55
CC([NH2+]CCC1=CN=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333553	0	49	1.0	-58.12	399.24	2.23	-55.89
CC1=CC=C(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=N1	REAL300024333554	0	46	0.0	-15.40	380.09	2.87	-12.53
CC([NH2+]C1CCC(F)(F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333555	0	48	1.0	-58.01	384.58	4.11	-53.90
COCC1([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333556	0	49	1.0	-43.86	387.68	2.46	-41.40
CC([NH2+]C(C)C1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333557	0	51	1.0	-47.93	393.21	4.66	-43.27
C=CCCOCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333558	0	52	1.0	-49.17	417.93	3.57	-45.60
CC(CO)CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333559	0	54	1.0	-54.70	421.62	1.62	-53.08
CC([NH2+]CCN1C=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333560	0	48	1.0	-56.84	391.79	3.08	-53.76
CCC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(C)C	REAL300024333561	0	53	1.0	-46.47	393.32	4.56	-41.91
CC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1CC1	REAL300024333562	0	51	1.0	-50.79	398.33	4.98	-45.81
CC1=CN=CC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333563	0	50	1.0	-58.03	405.05	3.97	-54.06
CC1=CN=CC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333563	1	49	0.0	-14.28	405.13	2.84	-11.44
CC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1=CC=CN1	REAL300024333564	0	49	1.0	-51.55	390.48	3.43	-48.12
CC(C)C([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(C)C	REAL300024333565	0	56	1.0	-46.36	406.67	4.96	-41.40
CC([NH2+]CC(C)(C)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333566	0	51	1.0	-52.26	393.98	0.98	-51.28
CC([NH2+]C1(C)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333567	0	45	1.0	-47.16	353.58	2.91	-44.25
CC(NCC1=COC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333568	0	43	0.0	-17.93	363.92	-1.41	-19.34
CCNC(=O)C(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333569	0	51	1.0	-52.04	403.66	1.19	-50.85
CCNC(=O)C(C)NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333569	1	50	0.0	-17.27	405.94	0.19	-17.08
CC1=CC=C(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=C1	REAL300024333570	0	47	0.0	-13.18	384.88	4.72	-8.46
CC([NH2+]C1CCCC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333571	0	51	1.0	-49.15	391.79	4.54	-44.61
CC([NH2+][C@@H](C)C1=CC=CC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333572	0	51	1.0	-50.20	402.63	5.69	-44.51
CC([NH2+][C@H](C)C1=CC=CC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333573	0	51	1.0	-49.42	403.66	5.69	-43.73
CC([NH2+][C@H]1CC[C@H](C)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333574	0	54	1.0	-51.01	409.11	5.02	-45.99
CC([NH2+]C1CC(=O)N(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333575	0	49	1.0	-66.59	390.02	1.95	-64.64
CC(NC1CC(=O)N(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333575	1	48	0.0	-18.39	392.03	1.03	-17.36
CC([NH2+]CC1(C)CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333576	0	54	1.0	-51.61	409.50	5.35	-46.26
COC1=CC=C(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=N1	REAL300024333577	0	47	0.0	-16.02	390.13	0.72	-15.30
CC([NH2+]CC1(C)OCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333578	0	50	1.0	-48.23	395.82	1.84	-46.39
CC(NCC1(C)OCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333578	1	49	0.0	-14.30	396.39	0.72	-13.58
CC([NH2+]C[C@H](C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333579	0	45	1.0	-51.72	361.13	-0.39	-52.11
CC([NH2+]C[C@@H](C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333580	0	45	1.0	-50.76	360.37	-0.38	-51.14
CC(NCC1=NN(C)C=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333581	0	46	0.0	-18.53	386.52	2.30	-16.23
CC([NH2+]C1CCC(C)(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333582	0	54	1.0	-50.81	411.41	5.06	-45.75
COC[C@@H](C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333583	0	48	1.0	-45.53	377.90	1.82	-43.71
CC([NH2+]C1CCOC(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333584	0	52	1.0	-53.40	400.22	2.85	-50.55
CC([NH2+]CC(C)(C)C(N)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333585	0	51	1.0	-54.07	398.24	0.22	-53.85
C=CCC(CO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333586	0	52	1.0	-47.91	408.06	1.98	-45.93
CC([NH2+]CC1(C2CC2)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333587	0	52	1.0	-50.97	402.01	5.82	-45.15
CC([NH2+][C@H]1CC[C@H](O)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333588	0	52	1.0	-54.32	398.98	1.12	-53.20
CC1=C(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=NN1C	REAL300024333589	0	47	0.0	-17.01	387.19	2.39	-14.62
CCC(CSC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333590	0	51	1.0	-45.36	401.71	4.18	-41.18
CC([NH2+]CC1(C)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333591	0	48	1.0	-49.46	377.21	4.42	-45.04
CC([NH2+][C@H](C)C(=O)N(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333592	0	51	1.0	-52.25	399.93	1.98	-50.27
CC(N[C@H](C)C(=O)N(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333592	1	50	0.0	-18.43	401.72	1.15	-17.28
CCC1(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333593	0	51	1.0	-51.86	399.85	4.78	-47.08
CC([NH2+]CCCF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333594	0	44	1.0	-54.61	356.96	2.99	-51.62
C=C(Cl)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333595	0	41	0.0	-12.37	359.01	2.04	-10.33
C=C(Cl)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333595	1	42	1.0	-50.82	357.85	3.18	-47.64
CCC1=CC=CC(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024333596	0	50	0.0	-13.53	405.88	5.48	-8.05
CC(C)C1(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333597	0	54	1.0	-53.77	419.74	5.13	-48.64
CCN1C=C(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=N1	REAL300024333598	0	47	0.0	-16.05	390.53	2.76	-13.29
CCC(C)CC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333599	0	56	1.0	-48.86	416.03	5.27	-43.59
COC(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333600	0	51	1.0	-47.32	392.91	2.45	-44.87
CC([NH2+]CCC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333601	0	48	1.0	-51.82	382.00	4.42	-47.40
CC([NH2+]C(C)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333602	0	48	1.0	-48.14	371.81	3.95	-44.19
CC([NH2+]CCC(F)(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333603	0	44	1.0	-57.68	369.00	3.24	-54.44
CC([NH2+]CC1CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333604	0	51	1.0	-52.72	394.02	4.76	-47.96
CC([NH2+]C1CCCC(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333605	0	54	1.0	-50.92	409.63	5.02	-45.90
CC([NH2+]CCC(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333606	0	53	1.0	-51.48	406.10	4.53	-46.95
CC([NH2+]CC1CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333607	0	49	1.0	-54.22	382.93	2.20	-52.02
CC([NH2+][C@@H]1C=C[C@H](CO)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333608	0	50	1.0	-52.98	396.07	1.13	-51.85
C#CCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333609	0	49	1.0	-54.49	399.65	4.93	-49.56
CC([NH2+]C1CC2CCC1C2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333610	0	52	1.0	-48.46	388.84	5.19	-43.27
CCC(C)C(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333611	0	53	1.0	-48.03	395.50	4.47	-43.56
CC(C)CC(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333612	0	54	1.0	-52.59	420.49	1.73	-50.86
CCCC1(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333613	0	54	1.0	-52.57	421.25	5.54	-47.03
C=C(C)COCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333614	0	52	1.0	-49.52	415.91	3.67	-45.85
CC([NH2+]CCCC(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333615	0	56	1.0	-52.15	427.10	5.31	-46.84
C#CCSCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333616	0	47	1.0	-55.91	401.35	4.70	-51.21
CC([NH2+]C(CCO)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333617	0	52	1.0	-51.58	401.38	1.37	-50.21
CCC(O)CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333618	0	54	1.0	-52.62	424.44	1.94	-50.68
CC([NH2+][C@@H](C)C1=CC=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333619	0	50	1.0	-46.39	400.04	4.02	-42.37
CC(N[C@@H](C)C1=CC=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333619	1	49	0.0	-14.11	402.45	3.08	-11.03
CC([NH2+]CCOC(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333620	0	54	1.0	-48.44	417.93	3.35	-45.09
CC([NH2+]CCC1=CC=CO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333621	0	48	1.0	-55.57	391.05	3.99	-51.58
C=CCC(CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333622	0	49	1.0	-46.32	388.16	0.77	-45.55
CC(NCC(F)(F)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333623	0	44	0.0	-15.78	372.63	-1.31	-17.09
COC1CC([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333624	0	49	1.0	-51.23	389.29	2.32	-48.91
C=CCSCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333625	0	49	1.0	-53.08	407.88	4.73	-48.35
COCC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)OC	REAL300024333626	0	52	1.0	-52.18	412.92	1.41	-50.77
CC([NH2+]CC1(CO)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333627	0	52	1.0	-54.20	401.42	1.79	-52.41
CC([NH2+]CCCC#N)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333628	0	45	1.0	-65.24	371.72	3.37	-61.87
CC([NH2+]CCC1CC(O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333629	0	52	1.0	-54.63	410.53	1.50	-53.13
CC(C)=CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333630	0	51	1.0	-51.92	402.81	4.84	-47.08
CCC(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333631	0	53	1.0	-49.28	398.86	4.69	-44.59
CC(C)=CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333632	0	48	1.0	-49.33	381.45	4.09	-45.24
CC([NH2+][C@H](C)C1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333633	0	51	1.0	-48.16	393.65	4.54	-43.62
CC([NH2+][C@@H](C)C1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333634	0	51	1.0	-47.74	392.48	4.68	-43.06
CC([NH2+]C1CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333635	0	46	1.0	-52.29	361.58	1.36	-50.93
CC([NH2+]CC1CCC=CO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333636	0	50	1.0	-52.76	395.48	3.54	-49.22
COC(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333637	0	48	1.0	-48.96	382.04	1.94	-47.02
CCOC(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333638	0	54	1.0	-47.38	414.77	3.39	-43.99
CC([NH2+]CC1CC(C)(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333639	0	54	1.0	-53.04	417.86	5.25	-47.79
CC[C@@H](CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333640	0	48	1.0	-46.98	373.28	0.25	-46.73
CC(C)C(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333641	0	56	1.0	-49.69	412.42	5.03	-44.66
C=CCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333642	0	51	1.0	-51.92	406.18	4.98	-46.94
CC([NH2+]C1CC(O)C1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333643	0	52	1.0	-49.87	399.41	1.36	-48.51
CCOC[C@H](C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333644	0	51	1.0	-47.30	399.84	2.78	-44.52
CC([NH2+][C@@H]1CCCC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333645	0	52	1.0	-46.85	398.55	1.22	-45.63
CCN(C)C(=O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333646	0	51	1.0	-54.49	406.51	2.72	-51.77
CCN(C)C(=O)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333646	1	50	0.0	-18.00	406.74	1.63	-16.37
CC([NH2+]CCC(C)(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333647	0	51	1.0	-52.91	399.25	0.83	-52.08
C=CC(COC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333648	0	49	1.0	-47.12	385.61	2.32	-44.80
C=CC(COC)NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333648	1	48	0.0	-12.41	389.90	1.20	-11.21
CC=CCC(CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333649	0	52	1.0	-46.55	409.37	1.63	-44.92
CC(CCC1CC1)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333650	0	54	1.0	-48.79	418.08	5.75	-43.04
CC([NH2+][C@H]1CCCC[C@@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333651	0	52	1.0	-45.96	397.34	1.26	-44.70
CC([NH2+]C1CCC2CC21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333652	0	49	1.0	-48.37	379.50	4.56	-43.81
CCSCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333653	0	51	1.0	-53.85	417.07	4.97	-48.88
CC([NH2+]CC1(O)CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333654	0	50	1.0	-53.36	393.07	-1.04	-54.40
CC([NH2+]CC1CCCC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333655	0	54	1.0	-51.83	412.86	5.38	-46.45
COCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333656	0	48	1.0	-47.21	377.52	1.87	-45.34
COCCC(CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333657	0	52	1.0	-50.68	406.96	-0.69	-51.37
CC([NH2+]CCCC(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333658	0	56	1.0	-52.15	427.10	5.31	-46.84
COC[C@H](O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333659	0	49	1.0	-54.40	394.77	-1.12	-55.52
CC([NH2+]C(C)C1CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333660	0	52	1.0	-52.95	399.68	2.65	-50.30
CC1=NNC=C1C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333661	0	48	1.0	-56.65	388.28	2.16	-54.49
CC1=NNC=C1CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333661	1	47	0.0	-15.41	390.55	1.03	-14.38
CC([NH2+]CC1(F)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333662	0	48	1.0	-52.79	382.64	4.23	-48.56
CC(NCC1(F)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333662	1	47	0.0	-14.51	383.43	3.17	-11.34
CC([NH2+]C1CC2=CC=CC=C21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333663	0	49	1.0	-52.92	394.16	5.58	-47.34
CC(NC1CC2=CC=CC=C21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333663	1	48	0.0	-15.08	394.55	4.53	-10.55
C=CCC(CC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333664	0	51	1.0	-46.82	396.13	4.58	-42.24
CC(O)CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333665	0	51	1.0	-52.48	404.17	1.12	-51.36
CSC1(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333666	0	49	1.0	-50.61	402.61	4.66	-45.95
CC([NH2+]CCCCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333667	0	48	1.0	-53.78	383.79	0.29	-53.49
CC([NH2+]CC1(CC#N)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333668	0	49	1.0	-61.98	401.41	4.55	-57.43
CC([NH2+]CCF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333669	0	41	1.0	-53.93	335.46	2.22	-51.71
CC(NCCF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333669	1	40	0.0	-12.61	336.02	1.11	-11.50
CC([NH2+]CC1CCCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333670	0	52	1.0	-53.77	401.35	3.04	-50.73
CC([NH2+][C@@H](C)C(=O)N(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333671	0	51	1.0	-48.90	396.63	1.90	-47.00
CC(N[C@@H](C)C(=O)N(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333671	1	50	0.0	-18.37	400.84	1.17	-17.20
CC([NH2+]C(CO)CC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333672	0	52	1.0	-47.50	406.98	1.73	-45.77
COCC(CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333673	0	49	1.0	-48.34	385.54	-0.02	-48.36
COCC(CO)NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333673	1	48	0.0	-15.19	388.80	-1.05	-16.24
CC([NH2+]CC1CCC(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333674	0	54	1.0	-51.89	413.04	5.39	-46.50
CC([NH2+]CCCCCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333675	0	51	1.0	-53.97	405.29	1.07	-52.90
CC([NH2+]C1CCSC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333676	0	46	1.0	-56.41	370.85	3.65	-52.76
CC([NH2+]CCC1(C)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333677	0	51	1.0	-52.50	398.34	4.73	-47.77
CC([NH2+]CC1CCSC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333678	0	49	1.0	-59.73	394.15	4.46	-55.27
C#CCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333679	0	46	1.0	-54.67	377.65	4.15	-50.52
CC([NH2+]C1CCC(F)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333680	0	51	1.0	-52.22	392.67	4.50	-47.72
CC([NH2+]C1CCCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333681	0	49	1.0	-50.96	378.97	2.11	-48.85
CC([NH2+]CC1CCC(O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333682	0	52	1.0	-53.01	404.36	1.42	-51.59
CC([NH2+]CCC1(O)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333683	0	52	1.0	-57.52	406.42	1.71	-55.81
CC(C)C(CO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333684	0	54	1.0	-53.40	408.51	1.66	-51.74
CC([NH2+]C1CCC1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333685	0	51	1.0	-47.35	392.38	4.73	-42.62
CC(C)SCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333686	0	51	1.0	-52.44	413.84	4.82	-47.62
CC([NH2+][C@@H](C)CN(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333687	0	52	1.0	-48.42	399.98	1.75	-46.67
CC(N[C@@H](C)C[NH+](C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333687	1	52	1.0	-43.29	402.11	3.37	-39.92
CC([NH2+]C1CCC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333688	0	48	1.0	-48.40	373.75	3.86	-44.54
CC([NH2+]C1CSCC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333689	0	49	1.0	-54.92	384.47	4.63	-50.29
CC([NH2+]CCOCCCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333690	0	52	1.0	-51.27	417.04	-0.33	-51.60
CO[C@H]1C[C@@H]([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333691	0	49	1.0	-51.27	388.87	2.32	-48.95
C=CCCC(CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333692	0	52	1.0	-49.78	407.60	1.58	-48.20
CCC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(C)O	REAL300024333693	0	51	1.0	-50.67	388.92	0.93	-49.74
CC([NH2+][C@H](C)C1CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333694	0	54	1.0	-49.68	406.41	5.12	-44.56
CC[C@@H]1C[C@H]1C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333695	0	51	1.0	-51.94	403.37	5.09	-46.85
CC([NH2+]CCC1(CO)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333696	0	52	1.0	-54.45	413.51	1.50	-52.95
CC(C)[C@@H]1C[C@H]1C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333697	0	54	1.0	-51.73	422.44	5.63	-46.10
CC([NH2+][C@@H]1COC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333698	0	47	1.0	-54.72	373.72	-1.94	-56.66
CC(N[C@@H]1COC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333698	1	46	0.0	-16.39	370.83	-2.99	-19.38
CC(CC(N)=O)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333699	0	48	1.0	-46.02	380.10	-0.41	-46.43
COCC(COC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333700	0	52	1.0	-48.06	407.41	2.29	-45.77
COCC(COC)NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333700	1	51	0.0	-13.24	410.34	1.28	-11.96
C=CC(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333701	0	51	1.0	-49.94	393.78	4.59	-45.35
CNC(=O)CC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333702	0	51	1.0	-46.01	401.53	1.06	-44.95
C=C[C@@H]1OCC[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333703	0	50	1.0	-52.15	396.46	2.67	-49.48
CCC1(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)COC1	REAL300024333704	0	52	1.0	-55.91	395.10	2.97	-52.94
CC(CC(C)(C)O)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333705	0	54	1.0	-48.52	410.05	1.67	-46.85
CC([NH2+]C[C@H]1CCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333706	0	49	1.0	-49.39	385.31	2.48	-46.91
COC(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333707	0	51	1.0	-51.05	403.58	2.69	-48.36
C=C(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333708	0	48	1.0	-51.50	384.79	4.07	-47.43
CO[C@@H]1CCC[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333709	0	52	1.0	-50.74	404.54	3.00	-47.74
CC1=CC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=CC=N1	REAL300024333710	0	50	1.0	-60.38	405.25	3.95	-56.43
CC1=CC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=CC=N1	REAL300024333710	1	49	0.0	-14.60	405.33	2.83	-11.77
CCC(C)(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)OC	REAL300024333711	0	54	1.0	-49.80	409.51	3.06	-46.74
CC([NH2+][C@H](C)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333712	0	48	1.0	-48.94	372.34	3.97	-44.97
CC(NCC1=NN(C)N=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333713	0	46	0.0	-17.91	385.88	0.19	-17.72
CC(CCCCO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333714	0	54	1.0	-52.00	413.43	1.31	-50.69
CCC1([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333715	0	48	1.0	-46.04	375.19	3.79	-42.25
CC1=CC=NC=C1C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333716	0	50	1.0	-56.90	400.14	3.86	-53.04
CC1=CC=NC=C1CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333716	1	49	0.0	-14.25	401.84	2.72	-11.53
CC(NC1CCN2C=CN=C12)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333717	0	48	0.0	-20.42	391.20	2.86	-17.56
CC([NH2+][C@@H](C)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333718	0	48	1.0	-48.41	376.38	4.04	-44.37
CCC(NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(F)F	REAL300024333719	0	46	0.0	-12.94	379.95	2.87	-10.07
CC([NH2+]C1CCOC1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333720	0	52	1.0	-51.11	398.87	3.05	-48.06
CC(CCO)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333721	0	54	1.0	-54.37	419.09	1.43	-52.94
CCC=CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333722	0	48	1.0	-49.97	384.44	4.28	-45.69
CC(F)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333723	0	47	1.0	-52.50	377.73	3.69	-48.81
CCCC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)OC	REAL300024333724	0	54	1.0	-50.97	422.02	3.52	-47.45
CC[C@H](O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333725	0	48	1.0	-51.56	381.41	0.42	-51.14
CC(NCC(C)(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333726	0	43	0.0	-14.64	362.32	1.97	-12.67
C=CCC(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333727	0	54	1.0	-50.84	413.78	5.30	-45.54
CC([NH2+]CCC(C)(C)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333728	0	54	1.0	-55.20	414.95	1.32	-53.88
CC(CCCO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333729	0	54	1.0	-53.86	419.31	1.59	-52.27
CC([NH2+]C1CCCSC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333730	0	49	1.0	-54.54	388.24	4.15	-50.39
CC([NH2+]CCCC(C)(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333731	0	50	1.0	-54.39	404.98	4.54	-49.85
CC([NH2+]C1CC(C)(F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333732	0	48	1.0	-54.06	382.85	4.06	-50.00
COC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1CC1	REAL300024333733	0	52	1.0	-52.32	407.78	3.86	-48.46
CC([NH2+]CCCCF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333734	0	47	1.0	-54.72	378.96	3.77	-50.95
CC([NH2+]CC=CC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333735	0	49	1.0	-51.11	395.37	5.08	-46.03
CC([NH2+]CCC(C)(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333736	0	47	1.0	-54.07	383.49	3.75	-50.32
CCC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(C)(C)O	REAL300024333737	0	54	1.0	-44.29	403.26	1.79	-42.50
CC([NH2+]CC1=CCCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333738	0	52	1.0	-51.88	404.53	5.33	-46.55
CC([NH2+]CCN(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333739	0	49	1.0	-50.72	384.32	0.91	-49.81
CC(NCC[NH+](C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333739	1	49	1.0	-46.79	386.53	2.28	-44.51
CC([NH2+]CC1=CCCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333740	0	50	1.0	-52.88	396.27	2.91	-49.97
COC[C@H](CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333741	0	49	1.0	-48.08	385.06	-0.01	-48.09
COC[C@H](CO)NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333741	1	48	0.0	-15.43	388.83	-1.05	-16.48
CC([NH2+]CCC1=CNN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333742	0	48	1.0	-59.21	390.62	2.36	-56.85
CC(NCC1=CN=NN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333743	0	46	0.0	-18.93	383.61	0.34	-18.59
CC([NH2+]CC1=CN=NN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333743	1	47	1.0	-68.04	384.02	1.48	-66.56
CCC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)OC	REAL300024333744	0	51	1.0	-50.54	401.23	2.77	-47.77
COCC(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333745	0	54	1.0	-52.07	416.73	3.38	-48.69
CC1=C(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)OC=C1	REAL300024333746	0	47	0.0	-13.96	390.68	2.73	-11.23
CC1=C(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)OC=C1	REAL300024333746	1	48	1.0	-52.55	390.08	3.85	-48.70
CC([NH2+]CC1CC(F)(F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333747	0	48	1.0	-59.93	390.36	4.32	-55.61
CC([NH2+]CCC1(F)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333748	0	51	1.0	-54.55	404.79	4.93	-49.62
CC(CC(F)F)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333749	0	47	1.0	-48.76	375.34	3.81	-44.95
CC(NC1CCCC1(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333750	0	47	0.0	-13.31	380.37	3.19	-10.12
CC([NH2+][C@@H]1CCC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333751	0	49	1.0	-50.96	383.00	0.60	-50.36
CC([NH2+]CC1CCC(C)O1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333752	0	52	1.0	-49.25	406.70	3.22	-46.03
CC([NH2+]C1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333753	0	45	1.0	-47.90	355.43	3.35	-44.55
CC(CC(C)(C)C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333754	0	56	1.0	-46.01	416.10	5.35	-40.66
CO[C@@H]1COC[C@@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333755	0	50	1.0	-48.18	394.20	0.83	-47.35
CO[C@@H]1COC[C@@H]1NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333755	1	49	0.0	-14.11	394.30	-0.09	-14.20
CCO[C@H]1C[C@@H]([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333756	0	52	1.0	-55.87	406.57	3.43	-52.44
CC([NH2+]CC(C)(C)CC#N)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333757	0	51	1.0	-65.68	401.66	4.40	-61.28
CC(C)C[C@@H]1C[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333758	0	54	1.0	-49.84	422.44	5.57	-44.27
CC([NH2+]C1CCC[C@@H]2C[C@@H]21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333759	0	52	1.0	-49.36	395.09	5.10	-44.26
CC1=NC=C(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)O1	REAL300024333760	0	46	0.0	-16.46	386.39	-0.42	-16.88
CC1=NC=C(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)O1	REAL300024333760	1	47	1.0	-56.28	386.70	0.66	-55.62
CC[C@@H]1OCC[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333761	0	52	1.0	-53.58	399.35	2.76	-50.82
CC([NH2+][C@@H](C)C1CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333762	0	54	1.0	-49.72	402.71	5.03	-44.69
CC([NH2+][C@@H]1CCCC[C@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333763	0	51	1.0	-48.57	394.05	4.51	-44.06
CC(N[C@@H]1CCCC[C@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333763	1	50	0.0	-12.13	396.42	3.68	-8.45
C=C(CC)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333764	0	48	1.0	-49.54	385.27	4.09	-45.45
CC([NH2+]C1CSC(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333765	0	49	1.0	-55.72	391.60	4.37	-51.35
CC([NH2+]CC1CNC(=O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333766	0	49	1.0	-69.07	390.39	0.47	-68.60
CC([NH2+]C[C@@H]1CCC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333767	0	52	1.0	-56.73	404.40	1.69	-55.04
CC([NH2+]CC(O)C1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333768	0	52	1.0	-53.70	409.17	1.68	-52.02
COC1(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CCC1	REAL300024333769	0	52	1.0	-49.66	398.49	2.87	-46.79
COCCC(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333770	0	54	1.0	-53.10	420.06	3.22	-49.88
CC([NH2+][C@H]1C[C@@H](O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333771	0	46	1.0	-50.85	363.90	-0.21	-51.06
CC([NH2+][C@H]1CC[C@H](O)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333772	0	52	1.0	-54.32	398.98	1.12	-53.20
CC([NH2+]CC1CC12CC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333773	0	49	1.0	-52.83	393.03	5.14	-47.69
CCC(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333774	0	48	1.0	-51.65	381.13	0.45	-51.20
CC([NH2+]CC1CC1(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333775	0	45	1.0	-56.92	372.58	3.80	-53.12
CC([NH2+][C@H]1C[C@@](C)(O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333776	0	49	1.0	-51.03	386.40	0.51	-50.52
CC([NH2+]C1CC2CC2C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333777	0	49	1.0	-51.65	382.47	4.60	-47.05
CC(N[C@@H](C)C(F)(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333778	0	43	0.0	-13.18	365.19	2.04	-11.14
CC([NH2+][C@@H]1C[C@H]1C1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333779	0	52	1.0	-49.74	410.33	5.52	-44.22
CC([NH2+][C@@H]1CC[C@H](C#N)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333780	0	49	1.0	-60.17	392.22	4.13	-56.04
CC([NH2+]C1CCCC2CC21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333781	0	52	1.0	-49.56	395.94	5.00	-44.56
CC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)CC(F)F	REAL300024333782	0	50	1.0	-55.42	398.68	4.41	-51.01
CC([NH2+]C1CCCC(F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333783	0	51	1.0	-54.43	394.27	4.56	-49.87
CO[C@@H]1COC[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333784	0	50	1.0	-56.07	396.37	0.37	-55.70
CO[C@@H]1COC[C@H]1NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333784	1	49	0.0	-14.41	393.37	-0.65	-15.06
CC(NCC1(C#N)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333785	0	48	0.0	-15.98	394.39	3.17	-12.81
CC([NH2+]CC1(C#N)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333785	1	49	1.0	-60.02	395.23	4.29	-55.73
CC([NH2+]CCCC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333786	0	51	1.0	-52.03	403.50	5.20	-46.83
CC([NH2+][C@@H]1CC[C@H](O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333787	0	49	1.0	-52.23	383.20	0.58	-51.65
C=CCCCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333788	0	54	1.0	-51.71	428.17	5.76	-45.95
COCC1(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333789	0	52	1.0	-51.20	413.49	3.39	-47.81
COC(C)(CO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333790	0	52	1.0	-48.71	403.04	-0.26	-48.97
CC([NH2+]C1CC2(CCC2)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333791	0	52	1.0	-50.60	401.33	5.09	-45.51
CC([NH2+]C(CO)CCF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333792	0	48	1.0	-52.66	380.37	0.39	-52.27
CC([NH2+]C1(C2CCC2)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333793	0	52	1.0	-48.62	389.53	5.31	-43.31
CC([NH2+]C1COC(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333794	0	49	1.0	-54.14	384.04	2.15	-51.99
CC([NH2+][C@@H]1C[C@H]2CC[C@@H]1O2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333795	0	50	1.0	-52.36	385.18	2.45	-49.91
CC([NH2+][C@H]1C[C@@H](C(N)=O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333796	0	49	1.0	-57.73	392.46	0.03	-57.70
CC(NCC1=CN(C)N=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333797	0	46	0.0	-18.97	385.79	0.50	-18.47
CC([NH2+]C1CCC2CC2C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333798	0	52	1.0	-51.63	395.21	5.08	-46.55
CC([NH2+]C1CCSC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333799	0	49	1.0	-55.42	385.63	4.65	-50.77
CC([NH2+]C1CC=CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333800	0	46	1.0	-50.42	364.98	3.83	-46.59
CC(C)C[C@@H](CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333801	0	54	1.0	-45.22	410.51	1.39	-43.83
CC(C)C[C@H](CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333802	0	54	1.0	-47.46	412.55	1.53	-45.93
CCO[C@H]1C[C@H]([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333803	0	52	1.0	-50.42	411.10	3.32	-47.10
C=CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333804	0	45	1.0	-51.27	363.68	3.41	-47.86
CC([NH2+]C1C=CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333805	0	46	1.0	-47.87	363.76	3.83	-44.04
CO[C@@H](C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333806	0	48	1.0	-48.94	382.55	1.93	-47.01
CC([NH2+]CCC(C)(C)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333807	0	50	1.0	-53.52	394.38	4.15	-49.37
CC([NH2+]CC1CCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333808	0	49	1.0	-49.62	385.79	2.45	-47.17
CCC(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333809	0	53	1.0	-51.33	407.67	4.79	-46.54
CC([NH2+]CCOC(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333810	0	45	1.0	-51.98	373.37	1.59	-50.39
CO[C@H](C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333811	0	48	1.0	-49.68	381.76	1.99	-47.69
CC([NH2+]CC=CCO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333812	0	46	1.0	-52.17	374.95	0.17	-52.00
CC([NH2+]C(C)C1(CO)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333813	0	52	1.0	-51.70	403.18	1.63	-50.07
CON(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333814	0	50	1.0	-54.68	398.61	1.24	-53.44
CSCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333815	0	45	1.0	-52.43	373.61	3.29	-49.14
CC([NH2+][C@@H]1CCCC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333816	0	52	1.0	-46.85	398.55	1.22	-45.63
CC([NH2+]C(CO)C1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333817	0	52	1.0	-48.01	402.31	1.38	-46.63
CCC(C)(C)C(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333818	0	56	1.0	-47.27	405.63	4.88	-42.39
CCO[C@@]1(C)C[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333819	0	52	1.0	-45.49	410.82	3.32	-42.17
CC([NH2+]CCC1=COC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333820	0	48	1.0	-54.81	391.03	3.82	-50.99
CC([NH2+]CC1CC=CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333821	0	49	1.0	-53.36	385.55	4.64	-48.72
CC([NH2+][C@H]1C[C@H](C(N)=O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333822	0	49	1.0	-55.96	392.33	-0.02	-55.98
C=CCOCCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333823	0	52	1.0	-53.12	419.30	3.46	-49.66
CCC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1CC1	REAL300024333824	0	51	1.0	-47.68	389.95	4.72	-42.96
CCC1COCC1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333825	0	52	1.0	-52.41	403.42	2.64	-49.77
CC([NH2+]C[C@H]1CCCN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333826	0	53	1.0	-51.68	403.02	2.94	-48.74
CC(NC[C@H]1CCC[N@@H+]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333826	1	53	1.0	-45.40	406.47	3.95	-41.45
CC(NC[C@H]1CCC[N@H+]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333826	1	53	1.0	-44.40	404.40	3.01	-41.39
CC([NH2+]CC1(C)CC1(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333827	0	48	1.0	-56.05	390.15	4.57	-51.48
CC([NH2+]CCCC1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333828	0	54	1.0	-52.74	420.59	5.72	-47.02
CC([NH2+]CC1=CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333829	0	49	1.0	-51.38	388.36	4.76	-46.62
CC(NC(C)C(F)(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333830	0	43	0.0	-13.22	364.67	2.06	-11.16
CO[C@@]1(C)C[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333831	0	49	1.0	-45.60	388.97	2.36	-43.24
CC([NH2+]C1CC(C)(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333832	0	51	1.0	-50.63	393.38	4.33	-46.30
CC([NH2+]C1CCC2CC2C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333833	0	52	1.0	-51.63	395.21	5.08	-46.55
CC([NH2+]CCC1CC1(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333834	0	48	1.0	-57.99	394.01	4.56	-53.43
CC([NH2+]C1(C)CC1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333835	0	51	1.0	-44.10	387.14	4.18	-39.92
CC(C)CC1([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333836	0	54	1.0	-47.44	410.22	4.98	-42.46
C=C[C@H](CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333837	0	46	1.0	-46.78	368.64	-0.06	-46.84
C=C[C@H](CO)NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333837	1	45	0.0	-12.92	370.61	-1.00	-13.92
CC([NH2+]CC[C@H](C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333838	0	48	1.0	-52.27	382.69	0.33	-51.94
CC([NH2+]CC1CC(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333839	0	51	1.0	-52.27	398.58	4.80	-47.47
C=CC(C)(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333840	0	54	1.0	-52.73	414.26	4.92	-47.81
C=CCOCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333841	0	49	1.0	-49.12	397.03	2.78	-46.34
CC([NH2+]C1CC(CO)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333842	0	49	1.0	-52.77	388.12	0.65	-52.12
CC(NCC1=CC=NS1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333843	0	43	0.0	-14.62	374.19	1.80	-12.82
CC([NH2+]CC1=CC=NS1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333843	1	44	1.0	-58.26	374.08	2.91	-55.35
CC([NH2+][C@H]1CCNC1=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333844	0	46	1.0	-55.78	367.22	-0.32	-56.10
CC(N[C@H]1CCNC1=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333844	1	45	0.0	-17.65	363.49	-1.37	-19.02
CC([NH2+]CCOCCF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333845	0	48	1.0	-51.03	390.70	2.36	-48.67
CC1=CC=C(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)O1	REAL300024333846	0	47	0.0	-14.03	391.55	2.92	-11.11
CC1=CC=C(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)O1	REAL300024333846	1	48	1.0	-52.55	391.45	4.04	-48.51
CC(C)OCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333847	0	51	1.0	-48.56	403.90	2.96	-45.60
CC(CCC(F)F)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333848	0	50	1.0	-53.79	396.66	4.22	-49.57
CC(CC1CCC1)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333849	0	54	1.0	-47.97	410.09	5.52	-42.45
CS[C@H]1C[C@H]([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333850	0	49	1.0	-51.76	396.73	4.33	-47.43
CO[C@H]1C[C@H]([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333851	0	49	1.0	-49.45	389.25	2.37	-47.08
CC([NH2+]CC1=CC=CNC1=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333852	0	48	1.0	-52.57	392.40	2.02	-50.55
CC(NCC1=CC=CNC1=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333852	1	47	0.0	-21.73	392.50	0.89	-20.84
CO[C@H]1C[C@@H](C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333853	0	52	1.0	-53.79	410.57	3.10	-50.69
CC([NH2+][C@@H]1CCCC[C@@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333854	0	51	1.0	-48.96	392.80	4.48	-44.48
CC(N[C@@H]1CCCC[C@@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333854	1	50	0.0	-12.34	394.38	3.61	-8.73
CC1=NC=CC=C1C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333855	0	50	1.0	-56.48	399.22	3.90	-52.58
CC1=NC=CC=C1CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333855	1	49	0.0	-14.45	401.11	2.95	-11.50
CC([NH2+][C@@H]1C[C@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333856	0	45	1.0	-47.61	362.00	3.46	-44.15
CC([NH2+]C1CC2(CC2)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333857	0	49	1.0	-49.51	383.52	4.59	-44.92
CC([NH2+]CC(C)(C)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333858	0	47	1.0	-50.52	373.22	3.62	-46.90
CC(NCC(C)(C)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333858	1	46	0.0	-12.66	375.56	2.64	-10.02
CC([NH2+]C1CCCC12CC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333859	0	52	1.0	-48.78	399.76	5.41	-43.37
CC([NH2+][C@@H]1COC[C@@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333860	0	47	1.0	-49.23	372.53	-1.64	-50.87
CC(N[C@@H]1COC[C@@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333860	1	46	0.0	-14.19	369.94	-2.65	-16.84
CCC(C)(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333861	0	56	1.0	-51.71	419.83	5.02	-46.69
CC([NH2+]CC12CC1(C)C2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333862	0	49	1.0	-51.22	392.52	5.05	-46.17
CC([NH2+]CC1CC(O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333863	0	49	1.0	-54.86	388.98	0.75	-54.11
CC([NH2+]C[C@H]1C[C@@H](O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333864	0	49	1.0	-53.90	389.12	0.74	-53.16
CC([NH2+]C1CCOCC1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333865	0	50	1.0	-49.09	389.51	-1.20	-50.29
CC([NH2+]C1CC(C)OC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333866	0	52	1.0	-54.31	404.03	2.82	-51.49
CCCC(CCO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333867	0	54	1.0	-51.06	416.36	1.48	-49.58
CC([NH2+][C@H]1C[C@@H](CO)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333868	0	49	1.0	-64.75	386.31	0.92	-63.83
CC([NH2+]CC12CC(C1)CO2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333869	0	50	1.0	-50.75	393.81	2.86	-47.89
CC([NH2+]CCCCC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333870	0	54	1.0	-52.75	425.47	5.99	-46.76
COC(C)(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333871	0	54	1.0	-51.11	414.15	2.92	-48.19
CCC(CC(C)O)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333872	0	54	1.0	-48.68	413.72	1.55	-47.13
CC([NH2+][C@@H]1CCCC[C@@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333873	0	52	1.0	-48.62	396.09	1.39	-47.23
COCC1CC([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333874	0	52	1.0	-52.60	409.88	3.06	-49.54
CC([NH2+]C1CC(C(N)=O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333875	0	49	1.0	-55.95	392.32	0.00	-55.95
CC([NH2+]C1CC2CC1C1CC12)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333876	0	53	1.0	-48.57	395.23	5.60	-42.97
CC([NH2+][C@H]1CCC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333877	0	49	1.0	-45.15	380.04	1.11	-44.04
CCN1CCC1C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333878	0	53	1.0	-48.36	411.76	1.96	-46.40
CC(NC(C)C(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333879	0	43	0.0	-13.73	359.44	1.82	-11.91
C=C(C)CC(CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333880	0	52	1.0	-45.77	408.06	1.46	-44.31
COC[C@H](C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333881	0	48	1.0	-46.41	378.01	1.78	-44.63
CO[C@H]1C[C@H](C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333882	0	52	1.0	-53.48	410.47	3.14	-50.34
CC1=CC(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=CN=C1C	REAL300024333883	0	49	0.0	-16.09	396.72	3.42	-12.67
CC([NH2+]CC1C=CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333884	0	49	1.0	-53.03	385.04	4.69	-48.34
C#CC1([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333885	0	44	1.0	-49.29	360.38	3.16	-46.13
C#CC1(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333885	1	43	0.0	-14.39	363.80	2.65	-11.74
COC[C@H]1C[C@@H]([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333886	0	52	1.0	-52.08	407.73	2.92	-49.16
CC([NH2+]C1CC(C2CC2)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333887	0	52	1.0	-51.46	409.15	5.56	-45.90
CCCC(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333888	0	56	1.0	-51.49	429.66	5.55	-45.94
CC([NH2+]CC1(C)CC1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333889	0	54	1.0	-50.93	415.98	5.54	-45.39
CC([NH2+][C@H]1C[C@@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333890	0	45	1.0	-48.47	362.57	3.46	-45.01
CC([NH2+]C1C2(CC2)C12CC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333891	0	50	1.0	-46.52	406.34	5.75	-40.77
C=CC=CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333892	0	49	1.0	-53.33	398.43	4.84	-48.49
CC1=NON=C1CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333893	0	45	0.0	-18.92	381.20	0.56	-18.36
CC([NH2+]CCC1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333894	0	51	1.0	-52.79	399.09	4.94	-47.85
CC([NH2+]C[C@H]1C[C@H](O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333895	0	49	1.0	-53.22	388.98	0.75	-52.47
C#C[C@H]1CC[C@H]([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333896	0	53	1.0	-54.29	414.50	5.59	-48.70
CC([NH2+][C@@H]1CCOC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333897	0	50	1.0	-49.64	388.70	-1.15	-50.79
CC(NCC1=NC=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333898	0	45	0.0	-16.17	378.96	1.25	-14.92
CC(NCC1(C#N)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333899	0	45	0.0	-16.51	378.95	2.83	-13.68
CC([NH2+]CC1(C#N)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333899	1	46	1.0	-58.13	379.30	3.95	-54.18
CC(NCC1(C#N)CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333900	0	51	0.0	-18.44	410.79	3.86	-14.58
CC([NH2+]CC1(C#N)CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333900	1	52	1.0	-61.06	410.94	4.85	-56.21
CC([NH2+]CCCC(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333901	0	47	1.0	-56.52	384.53	3.90	-52.62
CC([NH2+]CCC1CC=CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333902	0	52	1.0	-53.92	407.08	5.39	-48.53
CC([NH2+]C1(C2CC2)CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333903	0	52	1.0	-46.47	384.68	4.45	-42.02
CC([NH2+]CC1CC2CC2C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333904	0	52	1.0	-54.52	404.24	5.51	-49.01
CC([NH2+]CC[C@H]1CCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333905	0	52	1.0	-51.65	407.64	3.21	-48.44
CC([NH2+]C[C@]12C[C@H]1COC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333906	0	50	1.0	-55.70	394.65	2.97	-52.73
CC([NH2+]C1CCC(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333907	0	51	1.0	-49.52	392.25	4.61	-44.91
CC([NH2+]CC1C2(CC2)C12CC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333908	0	53	1.0	-54.24	426.16	6.62	-47.62
CC([NH2+]CC(C)C(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333909	0	56	1.0	-51.04	416.64	4.91	-46.13
CC([NH2+]C1CCC=CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333910	0	52	1.0	-50.96	393.80	4.90	-46.06
CC([NH2+]CCOC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333911	0	49	1.0	-49.29	394.51	2.98	-46.31
CC([NH2+][C@@H]1C[C@H]1[C@@H]1C[C@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333912	0	52	1.0	-49.65	416.08	5.71	-43.94
CC([NH2+]C1CCN(C)C1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333913	0	53	1.0	-48.56	402.76	2.22	-46.34
CC(NC1CC[N@H+](C)C1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333913	1	53	1.0	-45.25	403.39	2.99	-42.26
CC(NC1CC[N@@H+](C)C1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333913	1	53	1.0	-45.17	405.27	2.99	-42.18
CC[C@@H]([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(C)(C)C	REAL300024333914	0	56	1.0	-45.87	412.47	5.16	-40.71
CC([NH2+]CC1CCN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333915	0	50	1.0	-49.99	391.75	0.62	-49.37
COC(C)(C)C(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333916	0	54	1.0	-45.39	401.38	2.70	-42.69
CC([NH2+]C1COCC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333917	0	49	1.0	-52.28	377.32	2.36	-49.92
CC([NH2+]C[C@]12C[C@H]1CCC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333918	0	52	1.0	-51.13	402.34	5.43	-45.70
CC([NH2+][C@H]1CC[C@@H](O)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333919	0	52	1.0	-50.64	397.00	1.28	-49.36
CC([NH2+][C@H]1C[C@H](CO)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333920	0	49	1.0	-50.12	383.24	0.52	-49.60
CC([NH2+]C1CC2C=CC1CC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333921	0	53	1.0	-49.11	400.30	5.35	-43.76
CC([NH2+]C1CC2C=CC1O2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333922	0	48	1.0	-50.74	378.12	2.34	-48.40
CC([NH2+]CC1CSC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333923	0	46	1.0	-62.08	376.93	3.78	-58.30
CC([NH2+]C[C@H]1CCC[C@@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333924	0	52	1.0	-52.77	404.45	1.41	-51.36
CC([NH2+]CC(C)(C)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333925	0	54	1.0	-50.46	408.34	5.43	-45.03
CCCC(O)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333926	0	54	1.0	-52.74	424.44	1.94	-50.80
CC([NH2+][C@@H]1CC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333927	0	46	1.0	-49.60	367.32	-0.03	-49.63
CCC1(C)CC1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333928	0	51	1.0	-48.29	396.25	4.84	-43.45
CC1=NC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=CO1	REAL300024333929	0	46	0.0	-15.82	386.39	-0.66	-16.48
CCC(O)C(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333930	0	51	1.0	-49.51	391.53	1.08	-48.43
CC(O)C(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333931	0	54	1.0	-52.20	407.86	1.49	-50.71
CC([NH2+]CC(CO)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333932	0	52	1.0	-46.11	406.94	2.25	-43.86
CC([NH2+]C1CCN(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333933	0	50	1.0	-50.33	386.49	0.88	-49.45
CC([NH2+]CC1(F)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333934	0	45	1.0	-50.92	366.14	3.75	-47.17
CC(NCC1(F)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333934	1	44	0.0	-13.15	367.01	2.68	-10.47
CC(F)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333935	0	44	1.0	-50.74	356.40	2.97	-47.77
CC(F)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333935	1	43	0.0	-13.12	357.19	1.85	-11.27
CCO[C@@H]1C[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333936	0	49	1.0	-50.65	394.47	2.70	-47.95
CCO[C@@H]1C[C@H]1NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333936	1	48	0.0	-13.76	395.69	1.71	-12.05
CC([NH2+]CC=CCl)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333937	0	42	1.0	-54.35	359.05	3.27	-51.08
CC(NCC=CCl)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333937	1	41	0.0	-12.96	358.26	2.15	-10.81
CC([NH2+]C1CC(CCO)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333938	0	52	1.0	-53.28	409.11	1.44	-51.84
CC([NH2+][C@@H](C)C(C)(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333939	0	51	1.0	-47.68	388.35	0.83	-46.85
CCCCC1([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024333940	0	54	1.0	-45.22	412.22	5.40	-39.82
COC[C@@H](O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333941	0	49	1.0	-54.47	394.50	-1.10	-55.57
CC([NH2+]C1CC2CCCC21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333942	0	52	1.0	-49.69	398.50	5.09	-44.60
CC([NH2+]CCC(O)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333943	0	52	1.0	-53.40	414.25	1.90	-51.50
CSC1CC([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333944	0	49	1.0	-53.23	400.35	4.49	-48.74
CC(NCC1=CN(C)C=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333945	0	47	0.0	-17.03	390.95	3.25	-13.78
CC([NH2+]CC1=CN(C)C=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333945	1	48	1.0	-50.40	391.35	4.35	-46.05
CC([NH2+][C@@H]1CC=CC[C@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333946	0	52	1.0	-49.87	396.58	5.05	-44.82
C=C1CC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333947	0	49	1.0	-54.89	390.54	4.68	-50.21
CCC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(C)C	REAL300024333948	0	56	1.0	-49.47	414.83	5.43	-44.04
CC([NH2+]C(C)C(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333949	0	53	1.0	-46.76	391.41	4.40	-42.36
CC([NH2+]CC1CCC2CC21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333950	0	52	1.0	-53.71	402.34	5.42	-48.29
CCC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1CCC1	REAL300024333951	0	54	1.0	-47.83	402.54	4.94	-42.89
CCC(C)(CC)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333952	0	56	1.0	-50.28	413.08	5.14	-45.14
CC([NH2+]C1CC12CCC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333953	0	49	1.0	-47.63	388.04	4.78	-42.85
CC([NH2+]CC1CC2C=CC1C2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333954	0	53	1.0	-54.12	407.13	5.62	-48.50
CC(CC1CC1)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333955	0	51	1.0	-49.32	395.59	4.97	-44.35
CC(NCC1=CN=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333956	0	45	0.0	-16.90	378.21	0.30	-16.60
CC([NH2+]CC1=CN=CC=N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333956	1	46	1.0	-54.96	378.49	1.40	-53.56
CC(NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1=NOC=C1	REAL300024333957	0	46	0.0	-16.04	381.95	2.00	-14.04
COC(CO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333958	0	49	1.0	-50.35	392.14	-1.07	-51.42
CC([NH2+][C@H](C)CN(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333959	0	52	1.0	-43.75	397.03	1.99	-41.76
CC(N[C@H](C)C[NH+](C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333959	1	52	1.0	-41.46	403.84	3.40	-38.06
CC([NH2+][C@H]1CC(=O)N(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333960	0	49	1.0	-67.26	391.28	1.93	-65.33
CC(N[C@H]1CC(=O)N(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333960	1	48	0.0	-18.58	389.06	0.88	-17.70
CC([NH2+]CC1CC12CCC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333961	0	52	1.0	-52.71	410.10	5.59	-47.12
CC([NH2+]CC1=CN=CS1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333962	0	44	1.0	-54.81	374.04	2.34	-52.47
CC(NCC1=CN=CS1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333962	1	43	0.0	-13.96	373.64	1.21	-12.75
COC1CC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024333963	0	52	1.0	-54.33	410.56	3.11	-51.22
CC([NH2+][C@@H]1CC(=O)N(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333964	0	49	1.0	-66.82	391.08	1.99	-64.83
CC(N[C@@H]1CC(=O)N(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333964	1	48	0.0	-21.19	391.79	1.03	-20.16
CC(C)OC[C@H](C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333965	0	54	1.0	-47.65	420.12	3.54	-44.11
CC([NH2+]CC(O)CF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333966	0	45	1.0	-56.52	367.44	-0.23	-56.75
CC([NH2+]C1CC(F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333967	0	45	1.0	-53.72	362.47	3.45	-50.27
CC(NCC1=CN=NN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333968	0	46	0.0	-18.93	383.61	0.34	-18.59
CC([NH2+]CC1=CN=NN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333968	1	47	1.0	-68.04	384.02	1.48	-66.56
CC([NH2+]CCCC(C)(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333969	0	54	1.0	-51.10	420.74	1.63	-49.47
CC([NH2+][C@@H]1CN(C)C[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333970	0	51	1.0	-53.25	399.27	-2.45	-55.70
CC([NH2+]C1CCCC1(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333971	0	52	1.0	-45.06	400.41	1.70	-43.36
CC(NCC(=O)N(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333972	0	45	0.0	-17.64	378.35	-1.90	-19.54
CC([NH2+]CC(=O)N(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333972	1	46	1.0	-51.11	377.62	-0.80	-51.91
CC([NH2+]CC1CC(F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333973	0	48	1.0	-56.52	383.74	4.25	-52.27
CC([NH2+][C@@H]1C[C@@H]2COC[C@H]12)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333974	0	50	1.0	-52.90	385.04	2.89	-50.01
CC([NH2+]C[C@H]1CCC(=O)N1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333975	0	49	1.0	-64.28	391.08	0.94	-63.34
CC([NH2+]CC1CCC(F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333976	0	51	1.0	-54.59	400.58	4.86	-49.73
CC([NH2+]CC1CCC(F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333977	0	51	1.0	-54.59	400.58	4.86	-49.73
COCC(F)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333978	0	48	1.0	-52.42	388.75	2.10	-50.32
COCC(F)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333978	1	47	0.0	-13.72	389.18	1.02	-12.70
CC([NH2+]CC1CC=CCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333979	0	50	1.0	-52.24	395.19	3.11	-49.13
CC(C)[C@H](CO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333980	0	51	1.0	-46.54	390.72	0.77	-45.77
CC([NH2+][C@@H]1C[C@@H]2CC[C@H]1O2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333981	0	50	1.0	-52.64	379.59	2.58	-50.06
CO[C@@H]1CC[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333982	0	49	1.0	-49.98	386.34	2.19	-47.79
CC(N[C@@H]1COC[C@@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333983	0	45	0.0	-13.12	365.55	0.57	-12.55
CC([NH2+][C@@H]1COC[C@@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333983	1	46	1.0	-49.56	368.21	1.62	-47.94
C=C1COCC1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333984	0	47	1.0	-51.45	375.89	1.84	-49.61
C=C1COCC1NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333984	1	46	0.0	-12.82	373.81	0.79	-12.03
CCSCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333985	0	48	1.0	-52.44	395.07	4.17	-48.27
C=C(C)CCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333986	0	54	1.0	-49.71	418.53	5.18	-44.53
CC([NH2+]C[C@@H]1COCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333987	0	50	1.0	-53.10	394.73	1.35	-51.75
CC([NH2+]CC1(C)CSC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333988	0	49	1.0	-61.65	392.37	4.40	-57.25
CC([NH2+]C1CCNC1=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333989	0	46	1.0	-55.86	367.20	-0.32	-56.18
CC(NC1CCNC1=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333989	1	45	0.0	-17.69	369.72	-1.33	-19.02
CC([NH2+][C@@H]1CC[C@H](CC#N)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333990	0	52	1.0	-64.23	412.57	4.91	-59.32
CC=CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333991	0	45	1.0	-49.43	363.87	3.52	-45.91
CC(C)[C@@H]1C[C@H]1[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333992	0	51	1.0	-48.81	402.51	4.76	-44.05
CC([NH2+]C(C)C1CSC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333993	0	49	1.0	-57.82	392.38	4.32	-53.50
CC([NH2+]C(C)C1CSC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333994	0	49	1.0	-57.82	392.38	4.32	-53.50
CC([NH2+]C[C@H]1COCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333995	0	50	1.0	-55.50	393.61	1.69	-53.81
CC([NH2+][C@@H]1C[C@H]1CF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333996	0	45	1.0	-52.86	366.85	3.61	-49.25
CC([NH2+][C@H](C)C(C)(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333997	0	53	1.0	-47.03	394.80	4.42	-42.61
CC(C)C[C@@H](C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333998	0	53	1.0	-48.75	402.95	4.52	-44.23
CCC[C@@H]1C[C@H]1C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024333999	0	54	1.0	-51.36	424.88	5.86	-45.50
CC([NH2+]CC[C@H]1C[C@H](F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334000	0	51	1.0	-55.33	405.74	5.00	-50.33
CC(NCC1=NSC=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334001	0	43	0.0	-16.69	373.59	1.55	-15.14
CCC(CO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334002	0	51	1.0	-46.39	394.79	1.44	-44.95
CC(NCC1=CC=C(C#N)O1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334003	0	45	0.0	-16.14	391.39	2.65	-13.49
CC([NH2+]CC1=CC=C(C#N)O1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334003	1	46	1.0	-64.24	391.28	3.77	-60.47
C#CC1CCC([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024334004	0	50	1.0	-50.50	397.22	5.10	-45.40
C=CCN1C=C(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C=N1	REAL300024334005	0	48	0.0	-15.94	402.83	3.31	-12.63
CC(N[C@@H]1C[C@@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334006	0	41	0.0	-13.66	345.86	1.94	-11.72
CC([NH2+][C@@H]1C[C@@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334006	1	42	1.0	-48.62	347.70	2.93	-45.69
CCC1(C)CC([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024334007	0	54	1.0	-50.28	410.48	4.94	-45.34
CC([NH2+]CC1(C)COC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334008	0	49	1.0	-55.52	385.70	2.04	-53.48
CC(NCC1=CSN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334009	0	43	0.0	-14.91	373.49	1.63	-13.28
CC([NH2+]CC1=CSN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334009	1	44	1.0	-60.49	373.27	2.75	-57.74
CC1=NOC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024334010	0	49	1.0	-55.02	394.98	2.50	-52.52
CC1=NOC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024334010	1	48	0.0	-19.47	394.82	1.38	-18.09
CC1=CON=C1CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334011	0	46	0.0	-15.19	384.34	1.94	-13.25
CC([NH2+]C[C@H]1OCC[C@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334012	0	52	1.0	-49.61	400.29	2.78	-46.83
CC([NH2+][C@@H](C)C1(O)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334013	0	49	1.0	-47.34	386.35	0.80	-46.54
CC(C)C[C@H](C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334014	0	53	1.0	-49.33	403.29	4.52	-44.81
CC([NH2+]CC[C@@H](O)CO)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334015	0	49	1.0	-57.20	394.03	-2.74	-59.94
CC([NH2+][C@@H]1CC[C@@]1(C)O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334016	0	49	1.0	-49.28	383.35	0.89	-48.39
CC(=O)N1CC([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024334017	0	49	1.0	-66.02	396.17	1.94	-64.08
CC(=O)N1CC(NC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024334017	1	48	0.0	-19.35	397.30	0.81	-18.54
CC[C@@H](COC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334018	0	51	1.0	-46.33	394.83	2.34	-43.99
CCC(CC)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334019	0	53	1.0	-51.27	399.86	4.65	-46.62
CC([NH2+]CC1(C)CC(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334020	0	54	1.0	-50.47	414.11	5.38	-45.09
CCCC=CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334021	0	51	1.0	-50.30	406.43	5.07	-45.23
CC[C@H](COC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334022	0	51	1.0	-47.12	393.48	2.29	-44.83
COC[C@H](C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)OC	REAL300024334023	0	52	1.0	-52.21	412.94	1.41	-50.80
CC([NH2+]C1CN(C(N)=O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334024	0	48	1.0	-65.54	389.69	-0.75	-66.29
CC(NC1CN(C(N)=O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334024	1	47	0.0	-21.50	389.95	-1.78	-23.28
COCC(COC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334025	0	52	1.0	-48.06	407.41	2.29	-45.77
COCC(COC)NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334025	1	51	0.0	-13.24	410.34	1.28	-11.96
CC([NH2+][C@H](C)CC1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334026	0	51	1.0	-48.42	391.30	4.61	-43.81
CCCCC(CC)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334027	0	56	1.0	-49.20	424.73	5.60	-43.60
C=CCC1([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024334028	0	49	1.0	-45.19	384.91	4.39	-40.80
CC([NH2+]C1C2C3CC1CC32)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334029	0	50	1.0	-48.26	382.64	5.16	-43.10
CC=CC=CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334030	0	49	1.0	-51.15	398.64	4.94	-46.21
CC([NH2+]CC(O)C1(C)CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334031	0	52	1.0	-52.36	409.74	1.72	-50.64
CC1=CN=CC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=N1	REAL300024334032	0	48	0.0	-15.51	399.84	0.92	-14.59
CC1=CN=CC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=N1	REAL300024334032	1	49	1.0	-55.53	400.61	2.01	-53.52
CC([NH2+]CCCOC(N)=O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334033	0	49	1.0	-59.15	400.94	-1.10	-60.25
CC([NH2+]C[C@@H]1[C@@H](C)C1(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334034	0	48	1.0	-55.83	392.48	4.41	-51.42
COC[C@@H](C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)OC	REAL300024334035	0	52	1.0	-51.99	413.60	1.30	-50.69
CCOC[C@@H](C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334036	0	51	1.0	-45.61	399.76	2.79	-42.82
CC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(F)F	REAL300024334037	0	47	1.0	-55.77	379.57	3.75	-52.02
CC([NH2+]CC12CC(C1)C2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334038	0	49	1.0	-51.05	385.46	4.83	-46.22
CC([NH2+]C1CCC12CCC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334039	0	52	1.0	-49.45	402.35	5.41	-44.04
CC([NH2+][C@@H]1CCCC[C@@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334040	0	54	1.0	-48.74	398.09	4.94	-43.80
CCC(CCCO)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334041	0	54	1.0	-50.38	414.66	1.48	-48.90
COCCC1([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)CC1	REAL300024334042	0	52	1.0	-49.33	405.91	2.81	-46.52
C=CC([NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C1CC1	REAL300024334043	0	49	1.0	-47.41	391.52	4.61	-42.80
CC([NH2+]C1CC2(CC2F)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334044	0	49	1.0	-52.75	390.64	4.69	-48.06
C#CCOC(=O)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334045	0	45	0.0	-16.37	390.66	2.66	-13.71
CC([NH2+][C@H]1CCCC[C@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334046	0	54	1.0	-49.00	399.19	4.86	-44.14
CC([NH2+]C1C=CCCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334047	0	52	1.0	-50.32	397.09	4.90	-45.42
CC1=CC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=CO1	REAL300024334048	0	48	1.0	-53.82	391.42	3.90	-49.92
CC1=CC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=CO1	REAL300024334048	1	47	0.0	-13.63	391.49	2.78	-10.85
C=C1CC([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024334049	0	46	1.0	-48.82	369.02	3.88	-44.94
CCCCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334050	0	53	1.0	-48.81	402.01	4.64	-44.17
CC(NCC1=CN=CN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334051	0	45	0.0	-15.99	378.64	1.99	-14.00
CC([NH2+]CC1=CN=CN=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334051	1	46	1.0	-60.73	378.42	3.10	-57.63
CCC(C)(O)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334052	0	51	1.0	-51.17	394.33	1.02	-50.15
CC1=COC(CNC(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024334053	0	47	0.0	-13.88	392.00	2.80	-11.08
CC1=COC(C[NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)=C1	REAL300024334053	1	48	1.0	-52.65	391.44	3.90	-48.75
CC([NH2+]CCCCCF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334054	0	50	1.0	-54.29	399.96	4.55	-49.74
CCC(=O)NCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334055	0	51	1.0	-60.63	409.97	1.25	-59.38
C=C1CC1C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334056	0	46	1.0	-51.20	374.24	4.22	-46.98
CCCC(C)(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334057	0	56	1.0	-49.69	420.35	5.45	-44.24
CC([NH2+]CC1CCOCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334058	0	52	1.0	-56.22	400.90	3.02	-53.20
CC([NH2+]CC1C2CCC12)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334059	0	49	1.0	-52.42	385.10	4.90	-47.52
COC(C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1)C(C)C	REAL300024334060	0	54	1.0	-50.52	415.09	3.62	-46.90
CC([NH2+]C1COC2(CC2)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334061	0	50	1.0	-56.45	395.54	2.86	-53.59
CC(N[C@@H](C)C(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334062	0	43	0.0	-13.19	358.60	1.81	-11.38
CCCCC(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334063	0	53	1.0	-48.81	402.01	4.64	-44.17
CC([NH2+]CC12CC(C1)OC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334064	0	50	1.0	-55.91	392.00	2.71	-53.20
CC([NH2+]C[C@@H]1C[C@@H]1C(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334065	0	48	1.0	-49.85	387.09	4.32	-45.53
CC([NH2+]C[C@H]1CCC[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334066	0	52	1.0	-50.78	402.88	1.59	-49.19
CC([NH2+]C[C@@H]1C[C@H]1C(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334067	0	48	1.0	-58.12	393.80	4.54	-53.58
CC([NH2+]C12CC(C1)OC2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334068	0	47	1.0	-53.21	366.60	1.32	-51.89
CO[C@@H](C)[C@H](C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334069	0	51	1.0	-45.42	394.26	2.61	-42.81
CO[C@H](C)[C@@H](C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334070	0	51	1.0	-46.08	394.42	2.63	-43.45
CC([NH2+][C@@H]1CCCC[C@@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334071	0	52	1.0	-48.62	396.09	1.39	-47.23
CO[C@@H](CO)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334072	0	49	1.0	-49.40	392.62	-1.10	-50.50
CC(N[C@H](C)C(F)F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334073	0	43	0.0	-14.59	359.58	1.89	-12.70
CC([NH2+][C@H](CCO)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334074	0	52	1.0	-50.66	406.47	1.51	-49.15
CC(C)C(O)C(C)[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334075	0	54	1.0	-49.82	402.78	1.73	-48.09
CC([NH2+]CC1OCC1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334076	0	52	1.0	-51.69	407.10	2.58	-49.11
CC(N[C@H](CO)CF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334077	0	44	0.0	-16.26	362.02	-1.53	-17.79
CC([NH2+][C@H](CO)CF)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334077	1	45	1.0	-48.08	360.12	-0.57	-48.65
CC(NCC1=NC=CN1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334078	0	47	0.0	-16.52	389.00	2.38	-14.14
CC([NH2+]C1CCCC(O)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334079	0	52	1.0	-50.40	397.31	1.22	-49.18
CC([NH2+]C1CCC1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334080	0	46	1.0	-45.88	363.33	0.08	-45.80
CC([NH2+][C@@H]1CC(C)(C)[C@@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334081	0	52	1.0	-51.35	402.25	1.29	-50.06
CC([NH2+][C@H]1C[C@H](CF)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334082	0	48	1.0	-53.30	378.78	3.94	-49.36
CC(C)C1CC([NH2+]C(C)C2=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C2)C1	REAL300024334083	0	54	1.0	-50.18	411.66	5.06	-45.12
CC([NH2+][C@@H]1CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334084	0	46	1.0	-52.36	361.13	1.35	-51.01
CC([NH2+]C1CCC(C#N)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334085	0	49	1.0	-64.89	391.59	4.29	-60.60
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCSC2)C=C1)S(C)(=O)=O	REAL300024334086	0	47	1.0	-56.42	385.50	2.69	-53.73
CC1CCC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024334087	0	52	1.0	-51.24	407.58	3.68	-47.56
CC1CCCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334088	0	52	1.0	-49.43	401.55	3.98	-45.45
CC1OCCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334089	0	50	1.0	-55.14	397.35	1.16	-53.98
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCOC2)C=C1)S(C)(=O)=O	REAL300024334090	0	47	1.0	-54.76	377.50	0.49	-54.27
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCCOC2)C=C1)S(C)(=O)=O	REAL300024334091	0	50	1.0	-52.81	394.38	1.16	-51.65
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCCC2)C=C1)S(C)(=O)=O	REAL300024334092	0	49	1.0	-50.56	387.60	2.98	-47.58
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCCCC2)C=C1)S(C)(=O)=O	REAL300024334093	0	52	1.0	-50.97	402.81	3.52	-47.45
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CNN=C2)C=C1)S(C)(=O)=O	REAL300024334094	0	46	1.0	-58.29	383.77	0.64	-57.65
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2CC2)C=C1)S(C)(=O)=O	REAL300024334095	0	46	1.0	-51.66	375.70	2.70	-48.96
CC(C)(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334096	0	51	1.0	-50.37	400.27	3.23	-47.14
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=NNC=C2)C=C1)S(C)(=O)=O	REAL300024334097	0	46	1.0	-53.88	384.33	0.55	-53.33
CS(=O)(=O)N(C1=CC=C(OCCNCC2=NNC=C2)C=C1)S(C)(=O)=O	REAL300024334097	1	45	0.0	-19.04	381.87	-0.88	-19.92
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CCOCC2)C=C1)S(C)(=O)=O	REAL300024334098	0	50	1.0	-54.12	393.94	1.14	-52.98
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=CC=N2)C=C1)S(C)(=O)=O	REAL300024334099	0	48	1.0	-53.93	398.88	2.33	-51.60
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=CN=C2)C=C1)S(C)(=O)=O	REAL300024334100	0	48	1.0	-58.74	398.75	2.36	-56.38
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=CO2)C=C1)S(C)(=O)=O	REAL300024334101	0	46	1.0	-54.84	385.17	2.29	-52.55
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=NC=C2)C=C1)S(C)(=O)=O	REAL300024334102	0	48	1.0	-60.95	399.29	2.37	-58.58
CCC(C)(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334103	0	54	1.0	-50.98	414.50	3.74	-47.24
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=CC=C2)C=C1)S(C)(=O)=O	REAL300024334104	0	49	1.0	-54.80	404.41	4.14	-50.66
CCCC(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334105	0	54	1.0	-51.59	423.04	3.99	-47.60
CC(C)C(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334106	0	51	1.0	-48.56	396.83	2.97	-45.59
CCOCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334107	0	52	1.0	-48.05	415.23	1.85	-46.20
CCC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C(C)C	REAL300024334108	0	54	1.0	-48.88	411.78	3.60	-45.28
CC(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334109	0	48	1.0	-50.49	383.80	2.60	-47.89
CCC(CC)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334110	0	54	1.0	-52.11	419.98	3.89	-48.22
CC1CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024334111	0	49	1.0	-50.00	391.73	3.08	-46.92
CCC(CC)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334112	0	51	1.0	-48.95	397.90	3.06	-45.89
CCCCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334113	0	54	1.0	-49.83	422.47	4.02	-45.81
CC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334114	0	45	1.0	-47.98	361.69	1.67	-46.31
COCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334115	0	49	1.0	-49.44	393.38	0.88	-48.56
COCCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334116	0	52	1.0	-52.12	413.15	1.53	-50.59
CC(CC1CC1)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334117	0	52	1.0	-49.62	412.65	3.98	-45.64
C=CCCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334118	0	52	1.0	-50.94	414.28	3.80	-47.14
CCC(C)C(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334119	0	54	1.0	-49.19	414.35	3.61	-45.58
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1CC1	REAL300024334120	0	49	1.0	-50.16	386.70	3.00	-47.16
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1CCC1	REAL300024334121	0	52	1.0	-49.98	408.61	3.71	-46.27
CCC(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334122	0	51	1.0	-51.20	401.53	3.24	-47.96
CC1CC1C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334123	0	49	1.0	-51.95	397.07	3.37	-48.58
CC1CCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334124	0	49	1.0	-49.72	391.71	3.04	-46.68
CC(C)CC[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334125	0	51	1.0	-51.95	405.08	3.19	-48.76
CCCC[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334126	0	48	1.0	-51.24	387.52	2.67	-48.57
CS(=O)(=O)N(C1=CC=C(OCCNCC2=COC=N2)C=C1)S(C)(=O)=O	REAL300024334127	0	44	0.0	-17.70	376.16	-2.60	-20.30
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=COC=N2)C=C1)S(C)(=O)=O	REAL300024334127	1	45	1.0	-55.59	379.84	-1.24	-56.83
COC1CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024334128	0	50	1.0	-51.84	404.21	1.39	-50.45
CC(C)(C)CC[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334129	0	54	1.0	-52.54	420.75	3.56	-48.98
CCC(COC)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334130	0	52	1.0	-48.97	411.58	1.66	-47.31
CC1(C[NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CC1	REAL300024334131	0	49	1.0	-51.33	392.85	3.49	-47.84
CC1(C)CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024334132	0	52	1.0	-50.79	411.03	3.52	-47.27
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2(F)CC2)C=C1)S(C)(=O)=O	REAL300024334133	0	46	1.0	-53.06	381.77	2.80	-50.26
CC1(C[NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CCC1	REAL300024334134	0	52	1.0	-51.70	408.28	3.81	-47.89
CCC1CCC1[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334135	0	52	1.0	-50.31	408.57	4.06	-46.25
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CC3(CC3)C2)C=C1)S(C)(=O)=O	REAL300024334136	0	50	1.0	-51.87	403.09	3.80	-48.07
CC1CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1C	REAL300024334137	0	52	1.0	-50.13	404.74	3.85	-46.28
CS(=O)(=O)N(C1=CC=C(OCCNCC2=NC=CO2)C=C1)S(C)(=O)=O	REAL300024334138	0	44	0.0	-18.09	376.94	-2.53	-20.62
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=NC=CO2)C=C1)S(C)(=O)=O	REAL300024334138	1	45	1.0	-56.13	379.90	-1.12	-57.25
COC(C)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334139	0	49	1.0	-50.32	397.69	1.02	-49.30
CS(=O)(=O)N(C1=CC=C(OCCNCC2=NOC=C2)C=C1)S(C)(=O)=O	REAL300024334140	0	44	0.0	-19.44	376.45	0.06	-19.38
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=NOC=C2)C=C1)S(C)(=O)=O	REAL300024334140	1	45	1.0	-55.79	378.91	1.46	-54.33
COC1(C[NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CC1	REAL300024334141	0	50	1.0	-53.50	404.56	1.50	-52.00
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CN=CN2)C=C1)S(C)(=O)=O	REAL300024334142	0	46	1.0	-60.77	383.29	1.68	-59.09
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CNC=N2)C=C1)S(C)(=O)=O	REAL300024334142	1	46	1.0	-53.21	383.28	1.73	-51.48
CC1CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)CO1	REAL300024334143	0	50	1.0	-54.87	399.05	1.28	-53.59
CCC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1CC1	REAL300024334144	0	52	1.0	-48.90	405.14	3.77	-45.13
COC(C)C(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334145	0	52	1.0	-50.74	411.05	1.57	-49.17
CC(CCO)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334146	0	49	1.0	-52.08	391.39	-0.88	-52.96
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2=CC=NO2)C=C1)S(C)(=O)=O	REAL300024334147	0	45	1.0	-61.74	379.39	1.73	-60.01
CS(=O)(=O)N(C1=CC=C(OCCNCC2=CC=NO2)C=C1)S(C)(=O)=O	REAL300024334147	1	44	0.0	-18.83	376.93	0.31	-18.52
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CC3CC3C2)C=C1)S(C)(=O)=O	REAL300024334148	0	50	1.0	-52.40	397.02	3.74	-48.66
C=CC1CC([NH2+]CCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C1	REAL300024334149	0	50	1.0	-51.71	404.09	3.66	-48.05
CSCC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334150	0	49	1.0	-48.08	403.96	2.92	-45.16
CC(=O)NC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C(Br)=C1	REAL300024334151	0	33	0.0	-37.11	306.53	0.46	-36.65
CCC(=O)NC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C(Br)=C1	REAL300024334152	0	36	0.0	-36.79	326.69	1.34	-35.45
CC(=O)NC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C(Br)=C1	REAL300024334153	0	33	0.0	-37.11	306.53	0.46	-36.65
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)C(=O)[O-])C=C1)S(C)(=O)=O	REAL300024334154	0	39	-1.0	-55.52	350.54	0.08	-55.44
CS(=O)(=O)N(C1=CC=C(OCCN2C(=O)CNC2=O)C=C1)S(C)(=O)=O	REAL300024334155	0	42	0.0	-20.50	363.23	-1.05	-21.55
CS(=O)(=O)N(C1=CC=C(OCCN2C(=O)CNC2=O)C=C1)S(C)(=O)=O	REAL300024334156	0	42	0.0	-20.50	363.23	-1.05	-21.55
CS(=O)(=O)N(C1=CC=C(OCCN2C(=O)CNC2=O)C=C1)S(C)(=O)=O	REAL300024334157	0	42	0.0	-20.50	363.23	-1.05	-21.55
CC(NCC[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334158	0	43	1.0	-55.05	348.01	-1.63	-56.68
CC(NC1CC[NH2+]CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334159	0	50	1.0	-50.18	388.13	1.16	-49.02
CC([NH2+]C1CC[NH2+]CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334159	1	51	2.0	-121.62	385.84	2.09	-119.53
CC([NH2+]CCC[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334160	0	47	2.0	-124.11	369.81	0.22	-123.89
CC(NCCC[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334160	1	46	1.0	-53.99	369.51	-0.88	-54.87
CC([NH2+]CC1CC[NH2+]CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334161	0	54	2.0	-117.15	408.69	3.01	-114.14
C[NH2+]CCCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334162	0	49	1.0	-48.60	392.11	0.98	-47.62
C[NH2+]CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334162	1	50	2.0	-120.51	392.04	2.10	-118.41
CC[NH2+]CCCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334163	0	52	1.0	-47.96	413.29	1.83	-46.13
CC[NH2+]CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334163	1	53	2.0	-121.32	413.73	2.95	-118.37
CC(NC1CCC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334164	0	50	1.0	-50.14	388.15	1.13	-49.01
CC(NC1CC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334165	0	47	1.0	-49.18	371.31	0.57	-48.61
CC([NH2+]CC1CCC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334166	0	54	2.0	-119.97	408.21	3.00	-116.97
CC(NCC1CCC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334166	1	53	1.0	-48.57	408.22	1.90	-46.67
CC(NCC1CCCC[NH2+]1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334167	0	53	1.0	-46.77	410.24	2.40	-44.37
CC([NH2+]C1CCC([NH3+])CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334168	0	54	2.0	-116.86	406.35	1.72	-115.14
CC([NH3+])CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334169	0	50	2.0	-130.61	388.28	0.95	-129.66
CC([NH3+])CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334169	1	49	1.0	-52.80	388.34	-0.18	-52.98
C[NH2+]CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334170	0	46	1.0	-50.44	369.75	0.25	-50.19
CC[NH2+]CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334171	0	49	1.0	-48.66	392.29	1.08	-47.58
CC(NCC1CCC[NH2+]1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334172	0	50	1.0	-46.49	393.21	1.35	-45.14
CC(NCC[NH2+]C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334173	0	50	1.0	-46.78	402.32	1.80	-44.98
CC(C)[NH2+]CCCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334174	0	55	1.0	-46.93	430.46	2.35	-44.58
CC(C)[NH2+]CCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334174	1	56	2.0	-121.35	430.40	3.48	-117.87
CC([NH2+]CCC1CC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334175	0	54	2.0	-113.42	413.76	2.99	-110.43
C[NH2+]CC(C)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334176	0	53	2.0	-118.48	406.79	2.82	-115.66
C[NH2+]CC(C)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334176	1	52	1.0	-48.46	408.53	1.84	-46.62
CC(C)CC(C[NH3+])NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334177	0	55	1.0	-55.43	414.22	1.36	-54.07
C[NH2+]C(C)CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334178	0	52	1.0	-47.50	405.56	1.56	-45.94
C[NH2+]C(C)CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334178	1	53	2.0	-125.29	406.00	2.68	-122.61
CC(C)C([NH3+])CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334179	0	52	1.0	-51.23	400.58	0.83	-50.40
CC([NH2+]C1CCCC1C[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334180	0	54	2.0	-133.40	404.17	2.23	-131.17
CC(NC(C[NH3+])C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334181	0	50	1.0	-49.77	389.58	0.60	-49.17
CC([NH2+]C(CN)C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334181	1	50	1.0	-47.19	383.58	1.14	-46.05
CC(NCC(C)(C)[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334182	0	49	1.0	-49.93	385.66	0.04	-49.89
CC([NH2+]CC(C)(C)[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334182	1	50	2.0	-137.28	383.15	1.00	-136.28
CCC([NH3+])(CC)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334183	0	55	1.0	-51.44	413.88	1.31	-50.13
CCC([NH3+])(CC)C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334183	1	56	2.0	-140.21	411.74	2.19	-138.02
CCCCC(C[NH3+])NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334184	0	55	1.0	-55.28	420.97	1.70	-53.58
CC(C[NH3+])C[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334185	0	50	2.0	-122.30	385.04	0.94	-121.36
CC(C[NH3+])CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334185	1	49	1.0	-53.30	387.28	-0.03	-53.33
CCC[NH2+]CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334186	0	52	1.0	-49.70	413.29	1.83	-47.87
CC(N[C@H]1CCC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334187	0	50	1.0	-49.18	387.96	1.16	-48.02
CC(NCC([NH3+])C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334188	0	50	1.0	-52.05	398.38	0.98	-51.07
COCC[NH2+]CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334189	0	53	1.0	-48.90	424.69	0.21	-48.69
CC([NH2+]CCCC[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334190	0	50	2.0	-115.68	391.31	1.01	-114.67
CC(NCC1([NH3+])CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334191	0	50	1.0	-49.86	393.38	0.68	-49.18
CC([NH2+]CC1CC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334192	0	51	2.0	-120.22	391.76	2.26	-117.96
CC(NCC1CC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334192	1	50	1.0	-47.89	392.34	1.15	-46.74
CC(N[C@H](C)C[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334193	0	46	1.0	-53.09	366.11	-0.58	-53.67
CC(NCC(F)(F)CN)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334194	0	45	0.0	-15.41	376.82	-1.01	-16.42
CC(NCC(F)(F)C[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334194	1	46	1.0	-57.04	379.60	-0.63	-57.67
CC([NH2+]CC1=CC[NH2+]CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334195	0	52	2.0	-115.01	403.59	2.92	-112.09
CC(NC1C[NH2+]CCC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334196	0	53	1.0	-52.07	402.33	1.86	-50.21
CC([NH2+]C1CCC[NH2+]CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334197	0	54	2.0	-119.30	397.42	2.46	-116.84
CC(NC1CCC[NH2+]CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334197	1	53	1.0	-50.28	399.93	1.49	-48.79
CC(N[C@@H]1CCC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334198	0	50	1.0	-48.10	387.63	1.14	-46.96
CC([NH2+]C1CCCC([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334199	0	54	2.0	-123.05	407.25	1.64	-121.41
CC(NC1CCCC([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334199	1	53	1.0	-55.94	408.22	0.76	-55.18
CC(N[C@@H](C)C[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334200	0	46	1.0	-50.61	366.95	-0.45	-51.06
CC(NC1CCC[NH2+]C1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334201	0	53	1.0	-48.24	400.04	1.73	-46.51
CC(NC1CC[NH2+]C(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334202	0	53	1.0	-48.05	409.67	1.89	-46.16
CC([NH2+]C1CC[NH2+]C(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334202	1	54	2.0	-123.43	406.81	2.80	-120.63
CC([NH3+])CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334203	0	46	1.0	-52.04	366.38	-0.67	-52.71
CC[NH2+][C@H](C)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334204	0	52	1.0	-45.01	405.32	1.90	-43.11
C[NH2+]C(C)CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334205	0	49	1.0	-47.27	383.59	1.06	-46.21
CC(CCCC[NH3+])[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334206	0	56	2.0	-114.13	421.45	2.02	-112.11
CC(NC[C@@H]1C[C@H](F)C[NH2+]1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334207	0	50	1.0	-49.93	399.68	1.33	-48.60
CC([NH2+]C[C@@H]1C[C@H](F)CN1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334207	1	50	1.0	-54.69	395.50	1.29	-53.40
CC(N[C@@H]1[C@H]2C[NH2+]C[C@H]21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334208	0	48	1.0	-50.10	384.13	1.21	-48.89
CC(CCC[NH3+])[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334209	0	53	2.0	-122.01	399.95	1.24	-120.77
CCC([NH3+])CNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334210	0	49	1.0	-51.44	386.38	0.23	-51.21
CC([NH2+]C1CCC(C[NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334211	0	54	2.0	-114.70	411.04	1.90	-112.80
CC(N[C@@H]1C[C@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334212	0	44	1.0	-52.28	359.47	-0.86	-53.14
CC(NCC1C[NH2+]CCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334213	0	51	1.0	-50.99	401.47	-0.26	-51.25
CC([NH2+]CC1CNCCO1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334213	1	51	1.0	-50.94	398.74	-0.53	-51.47
CC(NCCC[NH2+]C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334214	0	53	1.0	-47.00	423.28	2.56	-44.44
CC([NH2+]CCC[NH2+]C1CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334214	1	54	2.0	-123.25	423.20	3.68	-119.57
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C2CC[NH2+]CC2)C=C1)S(C)(=O)=O	REAL300024334215	0	52	2.0	-120.05	401.23	1.14	-118.91
CS(=O)(=O)N(C1=CC=C(OCCNC2CC[NH2+]CC2)C=C1)S(C)(=O)=O	REAL300024334215	1	51	1.0	-49.19	399.85	-0.01	-49.20
CC([NH3+])CC(C)[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334216	0	54	2.0	-126.54	416.08	0.38	-126.16
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1C[NH2+]C1	REAL300024334217	0	52	2.0	-119.67	406.46	0.79	-118.88
CC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1C[NH2+]C1	REAL300024334217	1	51	1.0	-47.77	405.92	-0.40	-48.17
CC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1([NH3+])CC1	REAL300024334218	0	51	1.0	-50.51	407.35	-0.31	-50.82
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1([NH3+])CC1	REAL300024334218	1	52	2.0	-130.19	407.45	0.65	-129.54
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C1(N)CC1	REAL300024334218	1	51	1.0	-48.64	403.51	0.22	-48.42
CC1CC(NCCOC2=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C2)C[NH2+]1	REAL300024334219	0	51	1.0	-47.51	404.19	-0.02	-47.53
CC([NH2+]CCCCCC[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334220	0	56	2.0	-106.12	434.31	2.57	-103.55
CC(N[C@@H]1CCCC[C@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334221	0	53	1.0	-53.18	408.12	1.07	-52.11
CC([NH2+][C@@H]1CCCC[C@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334221	1	54	2.0	-143.99	403.61	1.94	-142.05
CC([NH2+]CCC1(C[NH3+])CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334222	0	54	2.0	-125.97	419.16	2.24	-123.73
CC(NCC1([NH3+])CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334223	0	53	1.0	-55.30	409.36	1.18	-54.12
CC([NH2+]CC1([NH3+])CCCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334223	1	54	2.0	-142.73	406.60	2.26	-140.47
CC(N[C@H]1CC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334224	0	47	1.0	-48.79	368.26	0.34	-48.45
CC([NH2+]CC1=CC=CC(N)=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334225	0	50	1.0	-53.49	403.85	2.98	-50.51
CC[C@H]1[NH2+]CC[C@@H]1NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334226	0	53	1.0	-46.86	411.41	1.96	-44.90
C[NH2+]CCOCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334227	0	54	2.0	-111.59	424.03	1.58	-110.01
C[NH2+]CC(C)NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334228	0	49	1.0	-53.12	386.38	1.18	-51.94
CC(NCC12CC(C1)C[NH2+]2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334229	0	51	1.0	-48.11	399.72	1.83	-46.28
CC(C)[C@H]([NH3+])CC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334230	0	56	2.0	-133.65	422.90	2.25	-131.40
CC(C)[C@H]([NH3+])CCNC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334230	1	55	1.0	-54.21	419.67	1.27	-52.94
CC(N[C@@H]1CC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334231	0	47	1.0	-49.07	369.39	0.38	-48.69
CC(NC1CCC(C)[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334232	0	53	1.0	-47.78	409.10	1.83	-45.95
CC([NH2+]CCOCCC[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334233	0	54	2.0	-109.02	425.06	0.39	-108.63
CC([NH2+]C[C@H]1C[C@@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334234	0	51	2.0	-119.75	396.17	1.42	-118.33
CC([NH2+]C[C@H]1C[C@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334235	0	51	2.0	-119.96	395.51	1.45	-118.51
CC([NH2+]CC[C@H](C)[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334236	0	50	2.0	-129.64	388.29	0.93	-128.71
CC(NCC[C@H](C)[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334236	1	49	1.0	-54.26	387.48	-0.15	-54.41
CC([NH2+]CCC(C)(C)[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334237	0	53	2.0	-122.55	403.91	1.16	-121.39
CC(NCCC(C)(C)[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334237	1	52	1.0	-51.48	403.96	0.32	-51.16
CC([NH2+]CC1CC([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334238	0	51	2.0	-119.81	396.17	1.42	-118.39
CC([NH2+]C[C@@H]1C[NH2+]C[C@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334239	0	54	2.0	-123.81	412.63	2.78	-121.03
CC(NC[C@@H]1C[NH2+]C[C@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334239	1	53	1.0	-48.48	413.75	1.70	-46.78
CC([NH2+]C1CCCC([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334240	0	54	2.0	-123.05	407.25	1.64	-121.41
CC(NC1CCCC([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334240	1	53	1.0	-55.94	408.22	0.76	-55.18
CC([NH2+][C@H]1CC[C@@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334241	0	51	2.0	-122.41	391.47	1.15	-121.26
CC(N[C@H]1CC[C@@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334241	1	50	1.0	-52.85	391.95	0.26	-52.59
CC(N[C@@H]1C[NH2+]C[C@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334242	0	50	1.0	-50.83	392.79	1.09	-49.74
CC([NH2+]C[C@H]1CC[C@@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334243	0	54	2.0	-115.22	412.42	2.01	-113.21
CC([NH2+]CC1(C[NH3+])CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334244	0	51	2.0	-128.75	397.20	1.55	-127.20
CC(NCC1(C[NH3+])CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334244	1	50	1.0	-50.42	400.26	0.43	-49.99
CC(NCC1(C)CCC[NH2+]1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334245	0	53	1.0	-44.92	409.09	1.83	-43.09
CC(NCC1([NH3+])CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334246	0	47	1.0	-52.24	375.62	0.14	-52.10
CC([NH2+]CCCON)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334247	0	47	1.0	-54.02	379.54	0.26	-53.76
CC(NC1C[NH2+]CC1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334248	0	53	1.0	-49.55	402.81	1.81	-47.74
CC(N[C@@H]1CNOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334249	0	44	0.0	-13.85	354.98	-1.46	-15.31
CC([NH2+][C@@H]1CNOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334249	1	45	1.0	-54.73	358.57	-0.37	-55.10
CC(N[C@H]1CNOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334250	0	44	0.0	-13.76	359.90	-1.34	-15.10
CC([NH2+][C@H]1CNOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334250	1	45	1.0	-55.81	359.21	-0.50	-56.31
CONCC[NH2+]C(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334251	0	47	1.0	-54.09	380.85	0.29	-53.80
CC([NH2+][C@H]1CCC[C@@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334252	0	54	2.0	-123.84	406.39	1.70	-122.14
CC(N[C@H]1CCC[C@@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334252	1	53	1.0	-53.86	408.92	0.81	-53.05
CC(N[C@H]1C[C@H]2CC[C@@H]1[NH2+]2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334253	0	51	1.0	-47.71	387.00	1.86	-45.85
CC(N[C@@H]1C[C@H]2CC[C@@H]1[NH2+]2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334254	0	51	1.0	-47.02	389.96	1.40	-45.62
CC([NH2+][C@H]1C[C@@H](C[NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334255	0	51	2.0	-119.63	392.76	1.22	-118.41
CC([NH2+][C@H]1C[C@H](C[NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334256	0	51	2.0	-134.67	390.57	1.51	-133.16
CC([NH2+]C1CC(CC[NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334257	0	54	2.0	-113.99	416.64	2.08	-111.91
CC(N[C@@H]1C[NH2+]C[C@@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334258	0	47	1.0	-54.03	377.19	0.83	-53.20
CC([NH2+][C@H]1CC[C@H]([NH3+])CC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334259	0	54	2.0	-116.88	406.86	1.73	-115.15
CC(N[C@H]1C[C@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334260	0	47	1.0	-53.60	374.45	-0.37	-53.97
CC([NH2+][C@H]1C[C@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334260	1	48	2.0	-127.70	373.81	0.65	-127.05
CC(N[C@H]1C[C@@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334261	0	47	1.0	-52.32	376.29	-0.37	-52.69
CC([NH2+][C@H]1C[C@@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334261	1	48	2.0	-126.43	374.48	0.63	-125.80
CC([NH2+]C1CC(C[NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334262	0	51	2.0	-118.53	396.14	1.37	-117.16
CC([NH2+]CC1=CC=C(N)C=C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334263	0	50	1.0	-52.06	403.88	2.97	-49.09
CC([NH2+]C1CC2(CC2[NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334264	0	52	2.0	-117.27	406.50	2.08	-115.19
CC(NC1CC2C[NH2+]CC21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334265	0	51	1.0	-49.77	395.34	2.02	-47.75
CC([NH2+]C1CC2C[NH2+]CC21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334265	1	52	2.0	-124.61	390.48	2.85	-121.76
CC([NH2+]C1CC(CC[NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334266	0	54	2.0	-113.99	416.64	2.08	-111.91
CC(NC1CC([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334267	0	47	1.0	-52.36	375.75	-0.38	-52.74
CC([NH2+]C1CC([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334267	1	48	2.0	-126.39	374.40	0.63	-125.76
CC([NH2+]CCC1CC([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334268	0	54	2.0	-113.66	418.16	2.20	-111.46
CC(N[C@H]1CCCC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334269	0	53	1.0	-48.15	401.69	1.84	-46.31
CC([NH2+]CC1=CC=CC=C1N)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334270	0	50	1.0	-51.91	399.34	3.11	-48.80
CC(NCC1=CC=CC=C1N)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334270	1	49	0.0	-12.76	400.78	1.90	-10.86
CC([NH2+]CC12CC([NH3+])(C1)C2)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334271	0	52	2.0	-116.22	405.38	1.83	-114.39
CC(NCC1[NH2+]CCC1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334272	0	53	1.0	-50.13	405.85	1.92	-48.21
CC(NC1C2CCC[NH2+]C21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334273	0	51	1.0	-47.01	390.60	3.18	-43.83
CC(NC[C@H]1C[NH2+]C[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334274	0	51	1.0	-51.43	401.62	-2.10	-53.53
CC([NH2+]C[C@H]1C[NH2+]C[C@H]1O)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334274	1	52	2.0	-123.32	401.34	-0.96	-124.28
CC(NC[C@@H](C)[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334275	0	46	1.0	-50.78	366.42	-0.68	-51.46
CC(N[C@@H]1C[NH2+]C[C@@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334276	0	50	1.0	-52.45	385.74	1.60	-50.85
CC(N[C@@H]1COC[C@H]1C[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334277	0	51	1.0	-55.66	397.56	-1.68	-57.34
CC([NH2+][C@@H]1COC[C@H]1C[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334277	1	52	2.0	-132.95	400.08	-0.71	-133.66
CC(NC1C[NH2+]CCOC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334278	0	51	1.0	-51.55	390.99	-0.17	-51.72
CC(NC1CC(C)([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334279	0	50	1.0	-53.21	395.16	0.12	-53.09
CC([NH2+]C1CC(C)([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334279	1	51	2.0	-125.78	394.31	1.08	-124.70
CC(N[C@H]1C[NH2+]C[C@H]1C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334280	0	50	1.0	-52.42	385.27	1.61	-50.81
CC(NC1CC([NH3+])C1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334281	0	53	1.0	-52.76	409.00	1.27	-51.49
CC([NH2+]C1CC([NH3+])C1(C)C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334281	1	54	2.0	-126.31	403.60	2.04	-124.27
CC(NC1C[NH2+]C(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334282	0	50	1.0	-46.38	392.85	1.21	-45.17
CC(N[C@H]1C[NH2+]CC[C@H]1F)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334283	0	50	1.0	-51.93	393.48	1.21	-50.72
CC([NH2+]CC1(C[NH3+])CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334284	0	54	2.0	-131.44	404.12	2.30	-129.14
CC(NCC1(C[NH3+])CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334284	1	53	1.0	-54.04	409.73	1.14	-52.90
CC(N[C@@H]1C[C@@H]2[NH2+]CC[C@H]12)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334285	0	51	1.0	-48.23	394.87	2.11	-46.12
CC([NH2+][C@@H]1C[C@@H]2[NH2+]CC[C@H]12)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334285	1	52	2.0	-120.68	389.68	2.73	-117.95
CC(N[C@H]1CCC[C@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334286	0	50	1.0	-56.30	386.60	1.09	-55.21
CC([NH2+][C@H]1CCC[C@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334286	1	51	2.0	-142.55	384.12	1.90	-140.65
CC([NH2+]C(C)C1CC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334287	0	54	2.0	-123.19	407.31	2.67	-120.52
CC(NC(C)C1CC[NH2+]C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334287	1	53	1.0	-47.20	406.16	1.67	-45.53
CC(NC[C@]1(C)CCC[NH2+]1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334288	0	53	1.0	-46.01	410.20	2.25	-43.76
CC(NC[C@@]1(C)CCC[NH2+]1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334289	0	53	1.0	-44.82	408.36	2.03	-42.79
CC([NH2+]CCOCC[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334290	0	51	2.0	-115.90	402.29	-0.30	-116.20
CC(N[C@@H]1[C@H]2CC[NH2+][C@H]21)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334291	0	48	1.0	-47.47	383.94	1.24	-46.23
CC(NCC([NH3+])C1CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334292	0	53	1.0	-53.00	414.68	1.37	-51.63
CC([NH2+]C[C@H]1C[C@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334293	0	48	2.0	-129.07	377.97	1.08	-127.99
CC(NC[C@H]1C[C@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334293	1	47	1.0	-53.03	378.05	-0.04	-53.07
CC([NH2+]C[C@@]1(F)C[C@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334294	0	51	2.0	-132.22	398.38	1.89	-130.33
CC(NC[C@@]1(F)C[C@H]([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334294	1	50	1.0	-52.95	399.20	0.52	-52.43
CC([NH2+]CC1C[NH2+]C(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334295	0	54	2.0	-124.35	413.15	2.90	-121.45
CC(NCC1C[NH2+]C(C)C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334295	1	53	1.0	-49.64	411.88	1.83	-47.81
CC([NH2+]CC=CC[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334296	0	48	2.0	-119.87	382.36	0.90	-118.97
CC([NH2+]CCC1([NH3+])CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334297	0	54	2.0	-131.48	412.52	2.15	-129.33
CC(NCCC1([NH3+])CCC1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334297	1	53	1.0	-50.42	412.61	1.04	-49.38
CC(NC[C@@H]1CCC[NH2+]1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334298	0	50	1.0	-46.33	393.32	1.37	-44.96
CC(NC[C@H]1CCC[NH2+]1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334299	0	50	1.0	-45.60	393.08	1.41	-44.19
CC([NH2+]CC1(C)CC([NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334300	0	54	2.0	-116.98	412.20	1.99	-114.99
CC([NH2+][C@H]1C[C@](F)(C[NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334301	0	51	2.0	-116.06	398.48	1.52	-114.54
CC(N[C@@H]1CCCC[C@@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334302	0	53	1.0	-53.79	402.24	1.40	-52.39
CC([NH2+][C@@H]1CCCC[C@@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334302	1	54	2.0	-140.91	396.62	2.16	-138.75
CC(N[C@H]1CCCC[C@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334303	0	53	1.0	-60.12	402.57	1.60	-58.52
CC([NH2+][C@H]1CCCC[C@H]1[NH3+])C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334303	1	54	2.0	-136.45	397.37	2.12	-134.33
CC[C@@H]1C[NH2+]C[C@@H]1NC(C)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334304	0	53	1.0	-49.19	409.59	2.44	-46.75
CC([NH2+][C@H]1C[C@@](F)(C[NH3+])C1)C1=CC=CC(N(S(C)(=O)=O)S(C)(=O)=O)=C1	REAL300024334305	0	51	2.0	-122.87	400.97	1.43	-121.44
C=CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334306	0	41	0.0	-18.87	354.81	-0.12	-18.99
CC=CC(=O)NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334307	0	44	0.0	-18.62	377.03	0.77	-17.85
CC([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)C(=O)[O-]	REAL300024334308	0	44	0.0	-49.09	368.83	1.76	-47.33
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NCC[NH3+])C=C1)S(C)(=O)=O	REAL300024334309	0	48	1.0	-61.80	398.94	-3.80	-65.60
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NCC[NH3+])C=C1)S(C)(=O)=O	REAL300024334310	0	48	1.0	-61.80	398.94	-3.80	-65.60
CS(=O)(=O)N(C1=CC=C(OCCNC(=O)NN)C=C1)S(C)(=O)=O	REAL300024334311	0	41	0.0	-19.75	350.02	-3.19	-22.94
CS(=O)(=O)N(C1=CC=C(OCCNCCC#N)C=C1)S(C)(=O)=O	REAL300024334312	0	42	0.0	-18.65	362.90	0.23	-18.42
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CCC#N)C=C1)S(C)(=O)=O	REAL300024334312	1	43	1.0	-66.93	365.37	1.63	-65.30
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CCC(N)=O)C=C1)S(C)(=O)=O	REAL300024334313	0	46	1.0	-58.45	382.20	-2.06	-60.51
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC2(O)CCC2)C=C1)S(C)(=O)=O	REAL300024334314	0	50	1.0	-56.79	400.67	0.16	-56.63
CCC(O)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334315	0	49	1.0	-52.95	396.55	-0.52	-53.47
CC[C@H](O)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334316	0	49	1.0	-52.93	396.55	-0.53	-53.46
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC(O)C2CC2)C=C1)S(C)(=O)=O	REAL300024334317	0	50	1.0	-53.82	407.57	0.23	-53.59
CC(O)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334318	0	46	1.0	-52.20	375.78	-1.34	-53.54
C[C@@H](O)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334319	0	46	1.0	-52.33	375.51	-1.31	-53.64
C[C@H](O)C[NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334320	0	46	1.0	-52.19	375.78	-1.35	-53.54
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]CC[N+](=O)[O-])C=C1)S(C)(=O)=O	REAL300024334321	0	44	1.0	-64.45	373.62	1.53	-62.92
CS(=O)(=O)N(C1=CC=C(OCCNCC[N+](=O)[O-])C=C1)S(C)(=O)=O	REAL300024334321	1	43	0.0	-17.28	370.65	0.13	-17.15
CS(=O)(=O)N(C1=CC=C(OCC[NH2+]C[C@H](O)CF)C=C1)S(C)(=O)=O	REAL300024334322	0	46	1.0	-58.16	382.09	-1.18	-59.34
C[C@@H]([NH2+]CCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)[C@H](C)O	REAL300024334323	0	49	1.0	-50.00	386.43	-0.77	-50.77
CN1CC[NH+]=C1NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334324	0	48	1.0	-39.80	389.91	2.84	-36.96
CNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024334325	0	47	1.0	-40.18	382.41	1.68	-38.50
CCNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024334326	0	50	1.0	-39.97	404.32	2.48	-37.49
CCNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024334327	0	50	1.0	-39.97	404.32	2.48	-37.49
C=CCNC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334328	0	48	1.0	-42.95	396.82	1.95	-41.00
CNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024334329	0	47	1.0	-40.18	382.41	1.68	-38.50
CCNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024334330	0	50	1.0	-39.97	404.32	2.48	-37.49
CNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024334331	0	47	1.0	-40.18	382.41	1.68	-38.50
CCNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024334332	0	50	1.0	-39.97	404.32	2.48	-37.49
C[NH+]=C(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)N(C)C	REAL300024334333	0	50	1.0	-39.47	393.00	2.15	-37.32
CNC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334334	0	44	1.0	-42.34	363.02	0.58	-41.76
CCNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024334335	0	50	1.0	-39.97	404.32	2.48	-37.49
CCNC(NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1)=[NH+]C	REAL300024334336	0	50	1.0	-39.97	404.32	2.48	-37.49
CCNC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334337	0	47	1.0	-42.16	384.01	1.41	-40.75
CS(=O)(=O)N(C1=CC=C(OCCNC(=[NH2+])NC2CC2)C=C1)S(C)(=O)=O	REAL300024334338	0	48	1.0	-42.69	393.92	2.33	-40.36
CC(C)NC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334339	0	50	1.0	-41.90	403.87	2.17	-39.73
CCCNC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334340	0	50	1.0	-42.52	406.01	2.16	-40.36
C#CCNC(=[NH2+])NCCOC1=CC=C(N(S(C)(=O)=O)S(C)(=O)=O)C=C1	REAL300024334341	0	46	1.0	-45.23	390.28	1.89	-43.34
CS(=O)(=O)N(C1=CC=C(OCCNC(=[NH2+])NCCF)C=C1)S(C)(=O)=O	REAL300024334342	0	47	1.0	-45.70	390.60	1.53	-44.17