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CC1CCCC(CNC(=O)CCC2=N[N-]N=N2)([NH+](C)C)C1	REAL250004677603	0	47	0.0	-59.80	335.37	4.32	-55.48
CC1CCCC(CNC(=O)CCC2=NN=N[N-]2)([NH+](C)C)C1	REAL250004677603	1	47	0.0	-59.83	335.43	4.34	-55.49
CCC[NH+]1CCC(N(C)C(=O)CCC2=N[N-]N=N2)CC1	REAL250004677608	0	44	0.0	-63.15	331.34	5.40	-57.75
CCC[NH+]1CCC(N(C)C(=O)CCC2=NN=N[N-]2)CC1	REAL250004677608	1	44	0.0	-63.18	331.40	5.42	-57.76
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CCC1=N[N-]N=N1	REAL250004677642	0	47	0.0	-60.07	357.65	5.24	-54.83
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CCC1=NN=N[N-]1	REAL250004677642	1	47	0.0	-60.06	357.70	5.25	-54.81
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CC[NH+]1CCC(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004677645	1	41	0.0	-62.60	316.36	3.61	-58.99
CC(C)[N@H+](C)CC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004677654	0	47	0.0	-63.80	345.19	5.98	-57.82
CC(C)[N@@H+](C)CC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004677654	1	47	0.0	-63.54	345.13	5.98	-57.56
CC(C)[N@H+](C)CC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004677654	1	47	0.0	-63.75	345.25	5.99	-57.76
CC(C)[N@@H+](C)CC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004677654	1	47	0.0	-63.53	345.19	6.00	-57.53
CC(C)CC(C[NH+](C)C)NC(=O)CCC1=N[N-]N=N1	REAL250004677655	0	43	0.0	-61.80	331.47	4.12	-57.68
CC(C)CC(C[NH+](C)C)NC(=O)CCC1=NN=N[N-]1	REAL250004677655	1	43	0.0	-61.82	331.53	4.13	-57.69
C[N@H+](CCNC(=O)CCC1=N[N-]N=N1)CC1=CC=CC=C1	REAL250004677673	0	41	0.0	-64.84	332.28	4.55	-60.29
C[N@@H+](CCNC(=O)CCC1=N[N-]N=N1)CC1=CC=CC=C1	REAL250004677673	1	41	0.0	-64.83	332.33	4.56	-60.27
C[N@H+](CCNC(=O)CCC1=NN=N[N-]1)CC1=CC=CC=C1	REAL250004677673	1	41	0.0	-64.88	332.34	4.57	-60.31
C[N@@H+](CCNC(=O)CCC1=NN=N[N-]1)CC1=CC=CC=C1	REAL250004677673	1	41	0.0	-64.88	332.39	4.58	-60.30
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CCC1=N[N-]N=N1	REAL250004677675	0	44	0.0	-59.53	336.82	4.65	-54.88
CC(C[N@H+]1CCCC(C)C1)NC(=O)CCC1=N[N-]N=N1	REAL250004677675	1	44	0.0	-59.54	336.82	4.65	-54.89
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CCC1=NN=N[N-]1	REAL250004677675	1	44	0.0	-59.54	336.88	4.66	-54.88
CC(C[N@H+]1CCCC(C)C1)NC(=O)CCC1=NN=N[N-]1	REAL250004677675	1	44	0.0	-59.55	336.88	4.66	-54.89
CC1CCC[N@@H+](C(C)(C)CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004677682	0	47	0.0	-54.73	335.91	4.58	-50.15
CC1CCC[N@H+](C(C)(C)CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004677682	1	47	0.0	-55.17	335.55	4.58	-50.59
CC1CCC[N@@H+](C(C)(C)CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004677682	1	47	0.0	-54.80	335.96	4.59	-50.21
CC1CCC[N@H+](C(C)(C)CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004677682	1	47	0.0	-55.18	335.61	4.59	-50.59
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C[NH+](C)CCCN(CCC#N)C(=O)CCC1=N[N-]N=N1	REAL250004677700	0	41	0.0	-67.37	336.03	5.29	-62.08
C[NH+](C)CCCN(CCC#N)C(=O)CCC1=NN=N[N-]1	REAL250004677700	1	41	0.0	-67.38	336.08	5.31	-62.07
COCC[NH+]1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004677701	0	42	0.0	-60.86	329.01	2.05	-58.81
COCC[NH+]1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004677701	1	42	0.0	-60.84	329.07	2.07	-58.77
O=C(CCC1=N[N-]N=N1)NC1CC[N@@H+](C2CC2)C1	REAL250004677708	0	36	0.0	-59.64	291.26	2.98	-56.66
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CC(C)[N@@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004677742	0	41	0.0	-60.16	319.24	3.26	-56.90
CC(C)[N@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004677742	1	41	0.0	-60.68	319.93	3.27	-57.41
CC(C)[N@@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004677742	1	41	0.0	-60.20	319.30	3.28	-56.92
CC(C)[N@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004677742	1	41	0.0	-60.66	319.99	3.28	-57.38
O=C(CCC1=N[N-]N=N1)N1CC[N@@H+]2CCCCC2C1	REAL250004677745	0	39	0.0	-58.97	295.61	4.34	-54.63
O=C(CCC1=N[N-]N=N1)N1CC[N@H+]2CCCCC2C1	REAL250004677745	1	39	0.0	-59.04	295.58	4.33	-54.71
O=C(CCC1=NN=N[N-]1)N1CC[N@@H+]2CCCCC2C1	REAL250004677745	1	39	0.0	-58.98	295.67	4.35	-54.63
O=C(CCC1=NN=N[N-]1)N1CC[N@H+]2CCCCC2C1	REAL250004677745	1	39	0.0	-59.03	295.64	4.34	-54.69
O=C(CCC1=N[N-]N=N1)N1CC[NH+](C2CC2)CC1	REAL250004677748	1	36	0.0	-59.34	279.11	3.86	-55.48
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CC[N@@H+]1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004677774	0	41	0.0	-61.72	316.26	3.57	-58.15
CC[N@H+]1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004677774	1	41	0.0	-61.69	316.27	3.57	-58.12
CC[N@@H+]1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004677774	1	41	0.0	-61.74	316.31	3.58	-58.16
CC[N@H+]1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004677774	1	41	0.0	-61.69	316.33	3.58	-58.11
CC(C)(C)[N@@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004677780	0	44	0.0	-56.15	316.48	5.31	-50.84
CC(C)(C)[N@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004677780	1	44	0.0	-56.19	316.49	5.30	-50.89
CC(C)(C)[N@@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004677780	1	44	0.0	-56.17	316.54	5.33	-50.84
CC(C)(C)[N@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004677780	1	44	0.0	-56.22	316.55	5.32	-50.90
CC(CNC(=O)CCC1=N[N-]N=N1)[NH+]1CCC(C)CC1	REAL250004677786	0	44	0.0	-58.17	328.75	4.12	-54.05
CC(CNC(=O)CCC1=NN=N[N-]1)[NH+]1CCC(C)CC1	REAL250004677786	1	44	0.0	-58.17	328.80	4.13	-54.04
CC(C)[N@@H+]1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004677788	0	44	0.0	-60.11	332.90	4.08	-56.03
CC(C)[N@H+]1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004677788	1	44	0.0	-60.14	332.94	4.08	-56.06
CC(C)[N@@H+]1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004677788	1	44	0.0	-60.15	332.96	4.10	-56.05
CC(C)[N@H+]1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004677788	1	44	0.0	-60.15	333.00	4.10	-56.05
O=C(CCC1=N[N-]N=N1)N1CCCC1C[NH+]1CCCC1	REAL250004677809	0	42	0.0	-56.47	321.20	5.17	-51.30
O=C(CCC1=NN=N[N-]1)N1CCCC1C[NH+]1CCCC1	REAL250004677809	1	42	0.0	-56.49	321.26	5.19	-51.30
O=C(CCC1=N[N-]N=N1)N1CCC[N@@H+](C2CC2)CC1	REAL250004677811	0	39	0.0	-57.00	297.12	5.30	-51.70
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CC[NH+]1CCN(C(C)CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004678211	0	46	0.0	-59.72	344.78	1.88	-57.84
CC[NH+]1CCN(C(C)CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004678211	1	46	0.0	-59.75	344.83	1.89	-57.86
CC[NH+]1CCN(CCNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004678212	0	43	0.0	-61.76	331.37	1.04	-60.72
CC[NH+]1CCN(CCNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004678212	1	43	0.0	-61.77	331.43	1.05	-60.72
C[NH+](C)CC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678213	0	41	0.0	-65.95	310.71	4.78	-61.17
C[NH+](C)CC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678213	1	41	0.0	-65.90	310.77	4.80	-61.10
C[NH+](C)CCOC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678215	0	45	0.0	-61.39	346.44	4.27	-57.12
C[NH+](C)CCOC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678215	1	45	0.0	-61.39	346.50	4.28	-57.11
CC[N@@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678223	0	38	0.0	-58.71	285.76	4.60	-54.11
CC[N@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678223	1	38	0.0	-58.71	285.70	4.57	-54.14
CC[N@@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678223	1	38	0.0	-58.72	285.81	4.61	-54.11
CC[N@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678223	1	38	0.0	-58.75	285.75	4.58	-54.17
CC(C)[N@H+](C)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678224	0	44	0.0	-60.39	319.69	4.79	-55.60
CC(C)[N@@H+](C)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678224	1	44	0.0	-60.58	319.35	4.81	-55.77
CC(C)[N@H+](C)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678224	1	44	0.0	-60.41	319.75	4.80	-55.61
CC(C)[N@@H+](C)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678224	1	44	0.0	-60.60	319.40	4.82	-55.78
CC[NH+](CC)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678226	0	44	0.0	-60.59	318.74	4.84	-55.75
CC[NH+](CC)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678226	1	44	0.0	-60.62	318.80	4.86	-55.76
C[NH+](C)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678227	0	38	0.0	-63.37	288.47	3.86	-59.51
C[NH+](C)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678227	1	38	0.0	-63.36	288.53	3.87	-59.49
C=C(C)C[NH+]1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004678230	0	42	0.0	-61.98	330.13	4.03	-57.95
C=C(C)C[NH+]1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004678230	1	42	0.0	-61.98	330.19	4.04	-57.94
C=CC[NH+]1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004678231	0	39	0.0	-61.33	309.65	3.44	-57.89
C=CC[NH+]1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004678231	1	39	0.0	-61.38	309.71	3.46	-57.92
CCCC[NH+]1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004678234	0	44	0.0	-62.98	338.95	4.37	-58.61
CCCC[NH+]1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004678234	1	44	0.0	-62.97	339.01	4.39	-58.58
CN(CC1CC[NH+](C)CC1)C(=O)CCC1=N[N-]N=N1	REAL250004678244	0	41	0.0	-62.43	312.73	4.81	-57.62
CN(CC1CC[NH+](C)CC1)C(=O)CCC1=NN=N[N-]1	REAL250004678244	1	41	0.0	-62.47	312.78	4.82	-57.65
CC[NH+](CC)CCN(CCOC)C(=O)CCC1=N[N-]N=N1	REAL250004678251	0	47	0.0	-54.71	360.92	4.56	-50.15
CC[NH+](CC)CCN(CCOC)C(=O)CCC1=NN=N[N-]1	REAL250004678251	1	47	0.0	-54.77	360.98	4.58	-50.19
CC(CN1CC[NH+](C)CC1)NC(=O)CCC1=N[N-]N=N1	REAL250004678267	0	43	0.0	-58.18	332.31	1.46	-56.72
CC(CN1CC[NH+](C)CC1)NC(=O)CCC1=NN=N[N-]1	REAL250004678267	1	43	0.0	-58.19	332.36	1.48	-56.71
CC(C)C1=[NH+]C=CN1CCNC(=O)CCC1=NN=N[N-]1	REAL250004678271	1	39	0.0	-56.12	318.73	3.60	-52.52
CC(C)CN(CC[NH+](C)C)C(=O)CCC1=N[N-]N=N1	REAL250004678275	0	43	0.0	-60.63	330.01	5.30	-55.33
CC(C)CN(CC[NH+](C)C)C(=O)CCC1=NN=N[N-]1	REAL250004678275	1	43	0.0	-60.66	330.07	5.31	-55.35
C[NH+](C)CCN(CC1CCCO1)C(=O)CCC1=N[N-]N=N1	REAL250004678276	0	45	0.0	-57.36	348.66	4.41	-52.95
C[NH+](C)CCN(CC1CCCO1)C(=O)CCC1=NN=N[N-]1	REAL250004678276	1	45	0.0	-57.42	348.72	4.43	-52.99
O=C(CCC1=N[N-]N=N1)N1CC[N@@H+]2CCCC2C1	REAL250004678282	0	36	0.0	-58.86	277.54	3.70	-55.16
O=C(CCC1=N[N-]N=N1)N1CC[N@H+]2CCCC2C1	REAL250004678282	1	36	0.0	-58.89	277.36	3.74	-55.15
O=C(CCC1=NN=N[N-]1)N1CC[N@@H+]2CCCC2C1	REAL250004678282	1	36	0.0	-58.83	277.59	3.71	-55.12
O=C(CCC1=NN=N[N-]1)N1CC[N@H+]2CCCC2C1	REAL250004678282	1	36	0.0	-58.87	277.42	3.76	-55.11
CC(O)C[NH+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678283	1	39	0.0	-62.30	303.26	0.90	-61.40
CC(O)C[NH+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678283	1	39	0.0	-62.34	303.31	0.91	-61.43
O=C(CCC1=N[N-]N=N1)N1CCCC([NH+]2CCCC2)C1	REAL250004678300	0	42	0.0	-58.12	316.07	4.99	-53.13
O=C(CCC1=NN=N[N-]1)N1CCCC([NH+]2CCCC2)C1	REAL250004678300	1	42	0.0	-58.15	316.13	5.01	-53.14
CC1CCCC(C)[NH+]1CCNC(=O)CCC1=N[N-]N=N1	REAL250004678306	0	44	0.0	-56.99	323.97	3.51	-53.48
CC1CCCC(C)[NH+]1CCNC(=O)CCC1=NN=N[N-]1	REAL250004678306	1	44	0.0	-57.03	324.03	3.52	-53.51
C[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C2C1	REAL250004678312	1	39	0.0	-61.00	308.20	6.00	-55.00
C[N@H+]1CCN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C2C1	REAL250004678312	1	39	0.0	-60.88	308.22	6.00	-54.88
C[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C2C1	REAL250004678312	1	39	0.0	-60.98	308.26	6.02	-54.96
C[N@H+]1CCN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C2C1	REAL250004678312	1	39	0.0	-60.89	308.28	6.02	-54.87
C[N@H+](CCNC(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004678313	0	41	0.0	-60.71	315.71	3.53	-57.18
C[N@@H+](CCNC(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004678313	1	41	0.0	-60.68	315.70	3.55	-57.13
C[N@H+](CCNC(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004678313	1	41	0.0	-60.71	315.77	3.54	-57.17
C[N@@H+](CCNC(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004678313	1	41	0.0	-60.72	315.76	3.56	-57.16
COCCN(CC[NH+](C)C)C(=O)CCC1=N[N-]N=N1	REAL250004678315	0	41	0.0	-57.25	325.22	3.21	-54.04
COCCN(CC[NH+](C)C)C(=O)CCC1=NN=N[N-]1	REAL250004678315	1	41	0.0	-57.27	325.28	3.23	-54.04
CCCC[N@H+](C)CCNC(=O)CCC1=N[N-]N=N1	REAL250004678326	0	40	0.0	-62.28	316.35	3.15	-59.13
CCCC[N@@H+](C)CCNC(=O)CCC1=N[N-]N=N1	REAL250004678326	1	40	0.0	-62.31	316.36	3.17	-59.14
CCCC[N@H+](C)CCNC(=O)CCC1=NN=N[N-]1	REAL250004678326	1	40	0.0	-62.33	316.41	3.16	-59.17
CCCC[N@@H+](C)CCNC(=O)CCC1=NN=N[N-]1	REAL250004678326	1	40	0.0	-62.34	316.42	3.18	-59.16
O=C(CCC1=N[N-]N=N1)NCC[NH+]1CCSCC1	REAL250004678329	0	36	0.0	-65.58	296.37	2.60	-62.98
O=C(CCC1=NN=N[N-]1)NCC[NH+]1CCSCC1	REAL250004678329	1	36	0.0	-65.57	296.42	2.61	-62.96
CCC1CCCC[N@@H+]1CCNC(=O)CCC1=N[N-]N=N1	REAL250004678338	0	44	0.0	-59.25	325.54	3.63	-55.62
CCC1CCCC[N@H+]1CCNC(=O)CCC1=N[N-]N=N1	REAL250004678338	1	44	0.0	-59.22	325.61	3.65	-55.57
CCC1CCCC[N@@H+]1CCNC(=O)CCC1=NN=N[N-]1	REAL250004678338	1	44	0.0	-59.24	325.60	3.65	-55.59
CCC1CCCC[N@H+]1CCNC(=O)CCC1=NN=N[N-]1	REAL250004678338	1	44	0.0	-59.25	325.67	3.66	-55.59
C[N@@H+]1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004678341	0	38	0.0	-63.77	290.97	2.46	-61.31
C[N@H+]1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004678341	1	38	0.0	-63.15	298.62	2.91	-60.24
C[N@@H+]1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004678341	1	38	0.0	-63.81	291.03	2.48	-61.33
C[N@H+]1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004678341	1	38	0.0	-63.14	298.68	2.93	-60.21
O=C(CCC1=N[N-]N=N1)NC1CC[N@H+](CC2CC2)C1	REAL250004678349	0	39	0.0	-62.38	311.04	3.79	-58.59
O=C(CCC1=N[N-]N=N1)NC1CC[N@@H+](CC2CC2)C1	REAL250004678349	1	39	0.0	-62.42	311.55	3.76	-58.66
O=C(CCC1=NN=N[N-]1)NC1CC[N@H+](CC2CC2)C1	REAL250004678349	1	39	0.0	-62.40	311.09	3.80	-58.60
O=C(CCC1=NN=N[N-]1)NC1CC[N@@H+](CC2CC2)C1	REAL250004678349	1	39	0.0	-62.40	311.61	3.78	-58.62
CC[N@@H+]1CCCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004678373	0	41	0.0	-57.12	309.44	3.78	-53.34
CC[N@H+]1CCCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004678373	1	41	0.0	-56.54	309.35	3.76	-52.78
CC[N@@H+]1CCCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004678373	1	41	0.0	-57.11	309.50	3.79	-53.32
CC[N@H+]1CCCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004678373	1	41	0.0	-56.55	309.40	3.78	-52.77
CCC(C[NH+]1CCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004678377	0	41	0.0	-59.97	314.12	3.98	-55.99
CCC(C[NH+]1CCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004678377	1	41	0.0	-60.00	314.18	4.00	-56.00
C[NH+](C)CCC(NC(=O)CCC1=N[N-]N=N1)C(C)(C)C	REAL250004678379	0	46	0.0	-64.68	342.84	4.54	-60.14
C[NH+](C)CCC(NC(=O)CCC1=NN=N[N-]1)C(C)(C)C	REAL250004678379	1	46	0.0	-64.70	342.89	4.56	-60.14
CN1CC[N@H+](C)CC1CNC(=O)CCC1=N[N-]N=N1	REAL250004678386	0	40	0.0	-62.43	310.84	0.83	-61.60
CN1CC[N@@H+](C)CC1CNC(=O)CCC1=N[N-]N=N1	REAL250004678386	1	40	0.0	-63.05	303.41	0.38	-62.67
CN1CC[N@H+](C)CC1CNC(=O)CCC1=NN=N[N-]1	REAL250004678386	1	40	0.0	-62.44	310.90	0.85	-61.59
CN1CC[N@@H+](C)CC1CNC(=O)CCC1=NN=N[N-]1	REAL250004678386	1	40	0.0	-63.09	303.47	0.40	-62.69
CC1C[N@@H+]2CCCCC2CN1C(=O)CCC1=N[N-]N=N1	REAL250004678390	0	42	0.0	-59.20	310.35	4.93	-54.27
CC1C[N@H+]2CCCCC2CN1C(=O)CCC1=N[N-]N=N1	REAL250004678390	1	42	0.0	-58.79	311.93	5.12	-53.67
CC1C[N@@H+]2CCCCC2CN1C(=O)CCC1=NN=N[N-]1	REAL250004678390	1	42	0.0	-59.22	310.41	4.95	-54.27
CC1C[N@H+]2CCCCC2CN1C(=O)CCC1=NN=N[N-]1	REAL250004678390	1	42	0.0	-58.77	311.99	5.14	-53.63
O=C(CCC1=N[N-]N=N1)N1CC[NH+](C2CCC2)CC1	REAL250004678402	0	39	0.0	-59.19	300.36	4.64	-54.55
O=C(CCC1=NN=N[N-]1)N1CC[NH+](C2CCC2)CC1	REAL250004678402	1	39	0.0	-59.22	300.41	4.65	-54.57
CC[N@@H+]1CCOC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004678439	1	39	0.0	-64.00	309.65	1.24	-62.76
CC[N@H+]1CCOC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004678439	1	39	0.0	-63.94	309.37	1.30	-62.64
O=C(CCC1=N[N-]N=N1)NCCCCC[NH+]1CCCCC1	REAL250004678452	0	47	0.0	-62.75	361.30	5.16	-57.59
O=C(CCC1=NN=N[N-]1)NCCCCC[NH+]1CCCCC1	REAL250004678452	1	47	0.0	-62.73	361.36	5.18	-57.55
CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C(C[NH+](C)C)=C1	REAL250004678483	0	41	0.0	-61.54	321.52	5.85	-55.69
CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(C[NH+](C)C)=C1	REAL250004678483	1	41	0.0	-61.53	321.57	5.86	-55.67
CN(CCCN1CC[NH+](C)CC1)C(=O)CCC1=N[N-]N=N1	REAL250004678496	0	46	0.0	-60.54	353.72	3.31	-57.23
C[NH+](C)C1(CNC(=O)CCC2=N[N-]N=N2)CCOCC1	REAL250004678497	0	42	0.0	-60.98	302.75	2.04	-58.94
C[NH+](C)C1(CNC(=O)CCC2=NN=N[N-]2)CCOCC1	REAL250004678497	1	42	0.0	-60.95	302.81	2.05	-58.90
O=C(CCC1=N[N-]N=N1)N1CCC([NH+]2CCCCC2)C1	REAL250004678506	0	42	0.0	-61.37	320.17	5.04	-56.33
O=C(CCC1=NN=N[N-]1)N1CCC([NH+]2CCCCC2)C1	REAL250004678506	1	42	0.0	-61.36	320.23	5.06	-56.30
O=C(CCC1=NN=N[N-]1)NC1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004678510	1	33	0.0	-67.35	288.15	3.43	-63.92
COCC[N@@H+]1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004678513	0	39	0.0	-61.82	310.27	1.62	-60.20
COCC[N@H+]1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004678513	1	39	0.0	-61.42	312.31	1.40	-60.02
COCC[N@@H+]1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004678513	1	39	0.0	-61.84	310.33	1.63	-60.21
COCC[N@H+]1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004678513	1	39	0.0	-61.41	312.37	1.41	-60.00
O=C(CCC1=N[N-]N=N1)N1CCCC([NH+]2CCCCC2)C1	REAL250004678514	0	45	0.0	-57.62	330.37	5.68	-51.94
O=C(CCC1=NN=N[N-]1)N1CCCC([NH+]2CCCCC2)C1	REAL250004678514	1	45	0.0	-57.64	330.42	5.70	-51.94
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@H+](C)C1	REAL250004678520	0	38	0.0	-62.75	286.75	4.23	-58.52
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@@H+](C)C1	REAL250004678520	1	38	0.0	-57.90	286.41	3.89	-54.01
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+](C)C1	REAL250004678520	1	38	0.0	-62.75	286.80	4.24	-58.51
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+](C)C1	REAL250004678520	1	38	0.0	-57.89	286.47	3.90	-53.99
O=C(CCC1=N[N-]N=N1)N1CCC(C[NH+]2CCCCC2)C1	REAL250004678522	0	45	0.0	-65.90	340.62	5.87	-60.03
O=C(CCC1=NN=N[N-]1)N1CCC(C[NH+]2CCCCC2)C1	REAL250004678522	1	45	0.0	-65.90	340.68	5.89	-60.01
CC(NC(=O)CCC1=N[N-]N=N1)C(C)(C)C[NH+](C)C	REAL250004678542	0	43	0.0	-64.19	315.47	3.69	-60.50
CC(NC(=O)CCC1=NN=N[N-]1)C(C)(C)C[NH+](C)C	REAL250004678542	1	43	0.0	-64.21	315.53	3.71	-60.50
CN(CC1CCC[N@H+](C)C1)C(=O)CCC1=N[N-]N=N1	REAL250004678543	0	41	0.0	-59.89	312.60	4.79	-55.10
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C[NH+](C)C1CCN(CCNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004678940	0	46	0.0	-63.18	348.37	1.63	-61.55
C[NH+](C)C1CCN(CCNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004678940	1	46	0.0	-63.18	348.43	1.64	-61.54
C[N@H+](CC1CC1)CC1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004678945	0	45	0.0	-67.70	350.05	6.23	-61.47
C[N@@H+](CC1CC1)CC1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004678945	1	45	0.0	-67.69	350.03	6.23	-61.46
C[N@H+](CC1CC1)CC1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004678945	1	45	0.0	-67.71	350.11	6.24	-61.47
C[N@@H+](CC1CC1)CC1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004678945	1	45	0.0	-67.68	350.09	6.24	-61.44
O=C(CCC1=N[N-]N=N1)NC1CC[NH+](C2CCCC2)CC1	REAL250004678947	0	45	0.0	-60.69	340.46	4.74	-55.95
O=C(CCC1=NN=N[N-]1)NC1CC[NH+](C2CCCC2)CC1	REAL250004678947	1	45	0.0	-60.70	340.51	4.75	-55.95
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CCC1=N[N-]N=N1	REAL250004679018	0	42	0.0	-55.03	306.66	5.57	-49.46
CC[N@H+]1CCC2CCC(C1)N2C(=O)CCC1=N[N-]N=N1	REAL250004679018	1	42	0.0	-58.18	306.07	5.65	-52.53
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CCC1=NN=N[N-]1	REAL250004679018	1	42	0.0	-55.03	306.71	5.59	-49.44
CC[N@H+]1CCC2CCC(C1)N2C(=O)CCC1=NN=N[N-]1	REAL250004679018	1	42	0.0	-58.17	306.13	5.66	-52.51
NC1=CN=[NH+]C(NNC(=O)CCC2=NN=N[N-]2)=C1Cl	REAL250004679049	1	29	0.0	-52.21	269.50	-0.93	-53.14
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CCC1=N[N-]N=N1	REAL250004679070	0	41	0.0	-66.00	333.85	5.21	-60.79
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CCC1=NN=N[N-]1	REAL250004679070	1	41	0.0	-66.01	333.91	5.23	-60.78
C[N@@H+]1CCCC2CN(C(=O)CCC3=N[N-]N=N3)CCC21	REAL250004679074	0	42	0.0	-63.29	304.60	4.44	-58.85
C[N@H+]1CCCC2CN(C(=O)CCC3=N[N-]N=N3)CCC21	REAL250004679074	1	42	0.0	-62.53	311.80	4.82	-57.71
C[N@@H+]1CCCC2CN(C(=O)CCC3=NN=N[N-]3)CCC21	REAL250004679074	1	42	0.0	-63.31	304.66	4.45	-58.86
C[N@H+]1CCCC2CN(C(=O)CCC3=NN=N[N-]3)CCC21	REAL250004679074	1	42	0.0	-62.48	311.85	4.84	-57.64
CN1C=C[NH+]=C1N1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004679110	1	39	0.0	-55.59	307.93	4.53	-51.06
C[N@@H+]1CCC2C(CCCN2C(=O)CCC2=N[N-]N=N2)C1	REAL250004679158	0	42	0.0	-60.30	310.41	4.96	-55.34
C[N@H+]1CCC2C(CCCN2C(=O)CCC2=N[N-]N=N2)C1	REAL250004679158	1	42	0.0	-61.42	302.68	4.50	-56.92
C[N@@H+]1CCC2C(CCCN2C(=O)CCC2=NN=N[N-]2)C1	REAL250004679158	1	42	0.0	-60.32	310.46	4.98	-55.34
C[N@H+]1CCC2C(CCCN2C(=O)CCC2=NN=N[N-]2)C1	REAL250004679158	1	42	0.0	-61.41	302.73	4.52	-56.89
CC(NC(=O)CCC1=NN=N[N-]1)C1C[N@H+](C)CCO1	REAL250004679160	1	39	0.0	-65.87	300.27	0.96	-64.91
CC(NC(=O)CCC1=NN=N[N-]1)C1C[N@@H+](C)CCO1	REAL250004679160	1	39	0.0	-63.25	302.04	1.40	-61.85
O=C(CCC1=N[N-]N=N1)NCC(O)C[NH+]1CCCCC1	REAL250004679167	0	42	0.0	-62.56	328.12	0.46	-62.10
O=C(CCC1=NN=N[N-]1)NCC(O)C[NH+]1CCCCC1	REAL250004679167	1	42	0.0	-62.52	328.17	0.48	-62.04
O=C(CCC1=N[N-]N=N1)NCCCC[N@H+]1CCCC1CO	REAL250004679170	0	45	0.0	-61.79	352.15	1.17	-60.62
O=C(CCC1=N[N-]N=N1)NCCCC[N@@H+]1CCCC1CO	REAL250004679170	1	45	0.0	-61.65	353.69	1.22	-60.43
O=C(CCC1=NN=N[N-]1)NCCCC[N@H+]1CCCC1CO	REAL250004679170	1	45	0.0	-61.80	352.21	1.18	-60.62
O=C(CCC1=NN=N[N-]1)NCCCC[N@@H+]1CCCC1CO	REAL250004679170	1	45	0.0	-61.65	353.75	1.24	-60.41
CC1C[N@@H+](C2CC2)CC1NC(=O)CCC1=N[N-]N=N1	REAL250004679179	0	39	0.0	-56.51	307.76	3.91	-52.60
CC1C[N@H+](C2CC2)CC1NC(=O)CCC1=N[N-]N=N1	REAL250004679179	1	39	0.0	-56.45	311.10	3.44	-53.01
CC1C[N@@H+](C2CC2)CC1NC(=O)CCC1=NN=N[N-]1	REAL250004679179	1	39	0.0	-56.52	307.82	3.92	-52.60
CC1C[N@H+](C2CC2)CC1NC(=O)CCC1=NN=N[N-]1	REAL250004679179	1	39	0.0	-56.44	311.16	3.46	-52.98
CCOC(CC[NH+](C)C)CNC(=O)CCC1=N[N-]N=N1	REAL250004679258	0	44	0.0	-64.49	350.20	2.64	-61.85
CCOC(CC[NH+](C)C)CNC(=O)CCC1=NN=N[N-]1	REAL250004679258	1	44	0.0	-64.48	350.26	2.65	-61.83
CC1CC(NC(=O)CCC2=N[N-]N=N2)C[N@@H+]1C1CC1	REAL250004679263	0	39	0.0	-58.03	306.38	3.17	-54.86
CC1CC(NC(=O)CCC2=N[N-]N=N2)C[N@H+]1C1CC1	REAL250004679263	1	39	0.0	-57.87	306.95	3.39	-54.48
CC1CC(NC(=O)CCC2=NN=N[N-]2)C[N@@H+]1C1CC1	REAL250004679263	1	39	0.0	-58.02	306.43	3.18	-54.84
CC1CC(NC(=O)CCC2=NN=N[N-]2)C[N@H+]1C1CC1	REAL250004679263	1	39	0.0	-57.89	307.01	3.40	-54.49
CC(C)[NH+]1CCC(O)(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004679281	0	45	0.0	-61.24	335.60	0.99	-60.25
CC(C)[NH+]1CCC(O)(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004679281	1	45	0.0	-61.25	335.65	1.01	-60.24
CC(C)C[N@@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004679314	0	44	0.0	-62.10	340.82	4.22	-57.88
CC(C)C[N@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004679314	1	44	0.0	-61.70	339.65	4.19	-57.51
CC(C)C[N@@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004679314	1	44	0.0	-62.13	340.88	4.23	-57.90
CC(C)C[N@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004679314	1	44	0.0	-61.75	339.71	4.20	-57.55
C[NH+](C)CCCC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004679343	0	47	0.0	-64.79	353.84	6.19	-58.60
C[NH+](C)CCCC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004679343	1	47	0.0	-64.77	353.90	6.20	-58.57
C[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004679344	0	38	0.0	-63.02	284.69	3.93	-59.09
C[N@H+]1CCN(C(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004679344	1	38	0.0	-63.10	284.79	3.93	-59.17
C[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004679344	1	38	0.0	-62.99	284.75	3.95	-59.04
C[N@H+]1CCN(C(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004679344	1	38	0.0	-63.09	284.85	3.94	-59.15
CC1=CC(C[NH+](C)C)=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004679351	0	41	0.0	-57.91	331.49	5.13	-52.78
CC1=CC(C[NH+](C)C)=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004679351	1	41	0.0	-57.94	331.55	5.15	-52.79
CC[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1C	REAL250004679365	0	38	0.0	-60.09	284.20	3.95	-56.14
CC[N@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1C	REAL250004679365	1	38	0.0	-60.14	284.13	3.93	-56.21
CC[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1C	REAL250004679365	1	38	0.0	-60.06	284.26	3.96	-56.10
CC[N@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1C	REAL250004679365	1	38	0.0	-60.09	284.19	3.95	-56.14
CC(C1CC[NH+](C)CC1)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004679418	0	44	0.0	-61.67	330.24	5.70	-55.97
CC(C1CC[NH+](C)CC1)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004679418	1	44	0.0	-61.67	330.30	5.71	-55.96
C[NH+]1CCC2(CCCN2C(=O)CCC2=N[N-]N=N2)CC1	REAL250004679430	0	42	0.0	-45.98	301.18	4.55	-41.43
C[NH+]1CCC2(CCCN2C(=O)CCC2=NN=N[N-]2)CC1	REAL250004679430	1	42	0.0	-46.01	301.23	4.56	-41.45
CC1C[N@H+](C)C(C)CN1C(=O)CCC1=N[N-]N=N1	REAL250004679431	0	38	0.0	-62.04	282.74	4.07	-57.97
CC1C[N@@H+](C)C(C)CN1C(=O)CCC1=N[N-]N=N1	REAL250004679431	1	38	0.0	-62.57	280.90	3.89	-58.68
CC1C[N@H+](C)C(C)CN1C(=O)CCC1=NN=N[N-]1	REAL250004679431	1	38	0.0	-62.01	282.80	4.09	-57.92
CC1C[N@@H+](C)C(C)CN1C(=O)CCC1=NN=N[N-]1	REAL250004679431	1	38	0.0	-62.56	280.95	3.91	-58.65
CCC(CO)[NH+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004679464	0	42	0.0	-58.65	310.28	1.62	-57.03
CCC(CO)[NH+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004679464	1	42	0.0	-58.68	310.33	1.63	-57.05
CC1=[NH+]C=CN1CCCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004679470	1	39	0.0	-57.20	322.32	5.43	-51.77
CC1=[NH+]C=CN1CCCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004679470	1	39	0.0	-57.20	322.38	5.44	-51.76
CC1=C[NH+]=CN1CCCNC(=O)CCC1=NN=N[N-]1	REAL250004679484	1	36	0.0	-60.60	304.56	4.03	-56.57
CC1=C[NH+]=CN1CCCNC(=O)CCC1=N[N-]N=N1	REAL250004679484	1	36	0.0	-60.59	304.50	4.01	-56.58
CC(C)C[N@@H+]1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004679522	0	47	0.0	-61.77	355.18	4.99	-56.78
CC(C)C[N@H+]1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004679522	1	47	0.0	-62.29	347.89	4.53	-57.76
CC(C)C[N@@H+]1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004679522	1	47	0.0	-61.73	355.24	5.01	-56.72
CC(C)C[N@H+]1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004679522	1	47	0.0	-62.31	347.94	4.54	-57.77
O=C(CCC1=N[N-]N=N1)N1CC[NH+](C2CCCCC2)CC1	REAL250004679556	0	45	0.0	-60.91	326.66	5.44	-55.47
O=C(CCC1=NN=N[N-]1)N1CC[NH+](C2CCCCC2)CC1	REAL250004679556	1	45	0.0	-60.92	326.71	5.46	-55.46
C[NH+](C)CC(C)(O)CNC(=O)CCC1=N[N-]N=N1	REAL250004679569	0	38	0.0	-61.74	295.85	-0.15	-61.89
C[NH+](C)CC(C)(O)CNC(=O)CCC1=NN=N[N-]1	REAL250004679569	1	38	0.0	-61.70	295.91	-0.14	-61.84
CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(N(C)C)=[NH+]1	REAL250004679579	1	37	0.0	-49.28	304.65	2.45	-46.83
C[NH+]1CCC(C)(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004679583	0	41	0.0	-64.06	308.99	3.35	-60.71
C[NH+]1CCC(C)(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004679583	1	41	0.0	-64.03	309.05	3.36	-60.67
CN(C)C1=CC=[NH+]C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004679643	0	34	0.0	-51.91	280.04	2.51	-49.40
C[N@H+]1CC=C(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004679660	0	36	0.0	-64.45	292.30	2.75	-61.70
C[N@@H+]1CC=C(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004679660	1	36	0.0	-64.46	292.29	2.75	-61.71
C[N@H+]1CC=C(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004679660	1	36	0.0	-64.43	292.36	2.77	-61.66
C[N@@H+]1CC=C(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004679660	1	36	0.0	-64.46	292.35	2.77	-61.69
C[N@@H+]1CCCC12CCN(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004679699	0	42	0.0	-60.66	304.87	4.30	-56.36
C[N@H+]1CCCC12CCN(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004679699	1	42	0.0	-60.66	304.81	4.34	-56.32
C[N@@H+]1CCCC12CCN(C(=O)CCC1=NN=N[N-]1)CC2	REAL250004679699	1	42	0.0	-60.68	304.93	4.31	-56.37
C[N@H+]1CCCC12CCN(C(=O)CCC1=NN=N[N-]1)CC2	REAL250004679699	1	42	0.0	-60.68	304.87	4.35	-56.33
CC1C(C)[N@H+](C)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004679745	0	38	0.0	-60.78	282.17	3.62	-57.16
CC1C(C)[N@@H+](C)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004679745	1	38	0.0	-60.72	283.52	3.83	-56.89
CC1C(C)[N@H+](C)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004679745	1	38	0.0	-60.81	282.22	3.63	-57.18
CC1C(C)[N@@H+](C)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004679745	1	38	0.0	-60.73	283.58	3.84	-56.89
C[NH+](C)CCOCCNC(=O)CCC1=N[N-]N=N1	REAL250004679763	0	38	0.0	-59.67	310.01	1.21	-58.46
C[NH+](C)CCOCCNC(=O)CCC1=NN=N[N-]1	REAL250004679763	1	38	0.0	-59.73	310.07	1.22	-58.51
CC[N@@H+]1CC(C)N(C(=O)CCC2=N[N-]N=N2)CC1C	REAL250004679767	0	41	0.0	-60.21	298.89	4.52	-55.69
CC[N@H+]1CC(C)N(C(=O)CCC2=N[N-]N=N2)CC1C	REAL250004679767	1	41	0.0	-58.27	303.16	4.34	-53.93
CC[N@@H+]1CC(C)N(C(=O)CCC2=NN=N[N-]2)CC1C	REAL250004679767	1	41	0.0	-60.21	298.95	4.53	-55.68
CC[N@H+]1CC(C)N(C(=O)CCC2=NN=N[N-]2)CC1C	REAL250004679767	1	41	0.0	-58.32	303.21	4.35	-53.97
C[N@H+](CCCO)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004679773	0	45	0.0	-65.83	339.04	1.92	-63.91
C[N@@H+](CCCO)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004679773	1	45	0.0	-65.92	339.03	1.92	-64.00
C[N@H+](CCCO)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004679773	1	45	0.0	-65.83	339.10	1.93	-63.90
C[N@@H+](CCCO)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004679773	1	45	0.0	-65.92	339.09	1.93	-63.99
CC(C)(CO)[NH+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004679775	0	42	0.0	-59.89	310.52	0.85	-59.04
CC(C)(CO)[NH+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004679775	1	42	0.0	-59.91	310.58	0.87	-59.04
CSC1CN(C(=O)CCC2=N[N-]N=N2)CC1[NH+](C)C	REAL250004679781	0	39	0.0	-58.19	307.43	3.78	-54.41
CSC1CN(C(=O)CCC2=NN=N[N-]2)CC1[NH+](C)C	REAL250004679781	1	39	0.0	-58.20	307.48	3.79	-54.41
C[NH+]1CCC(CCO)(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004679815	0	42	0.0	-66.11	316.56	0.65	-65.46
C[NH+]1CCC(CCO)(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004679815	1	42	0.0	-66.15	316.62	0.66	-65.49
C[NH+]1CCC(C2CCN(C(=O)CCC3=N[N-]N=N3)C2)CC1	REAL250004679865	0	45	0.0	-65.81	342.60	5.67	-60.14
C[NH+]1CCC(C2CCN(C(=O)CCC3=NN=N[N-]3)C2)CC1	REAL250004679865	1	45	0.0	-65.83	342.66	5.68	-60.15
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004679867	1	39	0.0	-68.20	309.38	4.47	-63.73
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004679867	1	39	0.0	-69.35	309.83	4.22	-65.13
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004679867	1	39	0.0	-68.25	309.43	4.49	-63.76
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004679867	1	39	0.0	-69.36	309.89	4.24	-65.12
C[N@@H+]1CCC(O)(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004679881	0	36	0.0	-62.22	289.74	-0.88	-63.10
C[N@H+]1CCC(O)(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004679881	1	36	0.0	-62.69	289.78	-0.96	-63.65
C[N@@H+]1CCC(O)(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004679881	1	36	0.0	-62.20	289.80	-0.87	-63.07
C[N@H+]1CCC(O)(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004679881	1	36	0.0	-62.71	289.84	-0.95	-63.66
CC(C)[N@@H+]1CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004679917	0	41	0.0	-59.87	313.06	3.37	-56.50
CC(C)[N@H+]1CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004679917	1	41	0.0	-59.84	313.06	3.37	-56.47
CC(C)[N@@H+]1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004679917	1	41	0.0	-59.90	313.12	3.38	-56.52
CC(C)[N@H+]1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004679917	1	41	0.0	-59.85	313.12	3.38	-56.47
CC[NH+](CC)CCOCCNC(=O)CCC1=N[N-]N=N1	REAL250004679930	0	44	0.0	-58.42	345.22	2.56	-55.86
CC[NH+](CC)CCOCCNC(=O)CCC1=NN=N[N-]1	REAL250004679930	1	44	0.0	-58.47	345.27	2.57	-55.90
CCCN(CC[NH+](CC)CC)C(=O)CCC1=N[N-]N=N1	REAL250004679937	0	46	0.0	-59.01	346.54	5.87	-53.14
CCCN(CC[NH+](CC)CC)C(=O)CCC1=NN=N[N-]1	REAL250004679937	1	46	0.0	-58.96	346.60	5.88	-53.08
C[NH+](C)CC1(CNC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004679939	0	44	0.0	-61.26	323.77	4.40	-56.86
C[NH+](C)CC1(CNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004679939	1	44	0.0	-61.27	323.82	4.41	-56.86
C[NH+]1CCC(C)(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004679944	0	38	0.0	-61.31	288.72	3.07	-58.24
C[NH+]1CCC(C)(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004679944	1	38	0.0	-61.30	288.78	3.08	-58.22
C[NH+](C)CC1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004679993	0	38	0.0	-67.49	299.06	4.00	-63.49
C[NH+](C)CC1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004679993	1	38	0.0	-67.50	299.12	4.02	-63.48
CC(NC(=O)CCC1=N[N-]N=N1)C1=CC[N@H+](C)CC1	REAL250004679994	0	39	0.0	-64.82	308.36	3.46	-61.36
CC(NC(=O)CCC1=N[N-]N=N1)C1=CC[N@@H+](C)CC1	REAL250004679994	1	39	0.0	-65.18	308.83	3.54	-61.64
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC[N@H+](C)CC1	REAL250004679994	1	39	0.0	-64.80	308.42	3.47	-61.33
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC[N@@H+](C)CC1	REAL250004679994	1	39	0.0	-65.20	308.88	3.55	-61.65
CC(CCNC(=O)CCC1=N[N-]N=N1)[NH+]1CCCCC1	REAL250004680006	0	44	0.0	-57.99	328.52	3.96	-54.03
CC(CCNC(=O)CCC1=NN=N[N-]1)[NH+]1CCCCC1	REAL250004680006	1	44	0.0	-58.02	328.57	3.98	-54.04
CC1C[N@H+](CCCNC(=O)CCC2=N[N-]N=N2)CCCO1	REAL250004680045	0	45	0.0	-64.60	343.40	3.15	-61.45
CC1C[N@@H+](CCCNC(=O)CCC2=N[N-]N=N2)CCCO1	REAL250004680045	1	45	0.0	-63.75	344.29	2.71	-61.04
CC1C[N@H+](CCCNC(=O)CCC2=NN=N[N-]2)CCCO1	REAL250004680045	1	45	0.0	-64.61	343.45	3.17	-61.44
CC1C[N@@H+](CCCNC(=O)CCC2=NN=N[N-]2)CCCO1	REAL250004680045	1	45	0.0	-63.73	344.35	2.73	-61.00
C[NH+](C)C1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004680080	0	41	0.0	-60.90	300.59	4.64	-56.26
C[NH+](C)C1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004680080	1	41	0.0	-60.90	300.64	4.65	-56.25
C[C@@H](O)C[NH+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004680136	1	39	0.0	-62.24	303.26	0.89	-61.35
C[C@@H](O)C[NH+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004680136	1	39	0.0	-62.29	303.32	0.91	-61.38
O=C(CCC1=N[N-]N=N1)N1CC[NH+]2CCC1CC2	REAL250004680137	0	36	0.0	-66.28	268.17	3.74	-62.54
O=C(CCC1=NN=N[N-]1)N1CC[NH+]2CCC1CC2	REAL250004680137	1	36	0.0	-66.28	268.22	3.75	-62.53
CCN(CCC[NH+](C)C)C(=O)CCC1=N[N-]N=N1	REAL250004680138	0	40	0.0	-60.78	315.19	4.79	-55.99
CCN(CCC[NH+](C)C)C(=O)CCC1=NN=N[N-]1	REAL250004680138	1	40	0.0	-60.78	315.25	4.81	-55.97
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@@H+]1CC(C)(C)O	REAL250004680140	0	45	0.0	-58.59	334.75	2.42	-56.17
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@H+]1CC(C)(C)O	REAL250004680140	1	45	0.0	-61.51	330.78	2.56	-58.95
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+]1CC(C)(C)O	REAL250004680140	1	45	0.0	-58.62	334.81	2.44	-56.18
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+]1CC(C)(C)O	REAL250004680140	1	45	0.0	-61.53	330.84	2.58	-58.95
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004680143	0	45	0.0	-61.58	332.78	2.56	-59.02
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004680143	1	45	0.0	-61.51	332.84	2.57	-58.94
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004680143	1	45	0.0	-61.60	332.84	2.57	-59.03
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004680143	1	45	0.0	-61.51	332.89	2.59	-58.92
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)CC[N@@H+]1CCO	REAL250004680144	0	42	0.0	-56.78	310.47	1.09	-55.69
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)CC[N@H+]1CCO	REAL250004680144	1	42	0.0	-58.37	308.98	1.43	-56.94
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+]1CCO	REAL250004680144	1	42	0.0	-56.80	310.53	1.10	-55.70
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+]1CCO	REAL250004680144	1	42	0.0	-58.36	309.04	1.44	-56.92
CCN(CCC[NH+](CC)CC)C(=O)CCC1=N[N-]N=N1	REAL250004680175	0	46	0.0	-58.95	350.89	6.15	-52.80
CCN(CCC[NH+](CC)CC)C(=O)CCC1=NN=N[N-]1	REAL250004680175	1	46	0.0	-58.94	350.95	6.17	-52.77
CCN(CCC[NH+]1CCCC1)C(=O)CCC1=N[N-]N=N1	REAL250004680176	0	44	0.0	-59.48	337.12	5.84	-53.64
CCN(CCC[NH+]1CCCC1)C(=O)CCC1=NN=N[N-]1	REAL250004680176	1	44	0.0	-59.47	337.18	5.86	-53.61
C[NH+](C)C1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004680181	0	38	0.0	-59.17	288.04	2.81	-56.36
C[NH+](C)C1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004680181	1	38	0.0	-59.17	288.10	2.83	-56.34
CN(CC[N@H+](C)C1CC1)C(=O)CCC1=N[N-]N=N1	REAL250004680192	0	38	0.0	-57.28	302.72	4.50	-52.78
CN(CC[N@@H+](C)C1CC1)C(=O)CCC1=N[N-]N=N1	REAL250004680192	1	38	0.0	-56.52	302.72	4.51	-52.01
CN(CC[N@H+](C)C1CC1)C(=O)CCC1=NN=N[N-]1	REAL250004680192	1	38	0.0	-57.31	302.77	4.51	-52.80
CN(CC[N@@H+](C)C1CC1)C(=O)CCC1=NN=N[N-]1	REAL250004680192	1	38	0.0	-56.56	302.77	4.52	-52.04
CCCN(CCC[NH+](C)C)C(=O)CCC1=N[N-]N=N1	REAL250004680205	0	43	0.0	-61.02	336.69	5.55	-55.47
CCCN(CCC[NH+](C)C)C(=O)CCC1=NN=N[N-]1	REAL250004680205	1	43	0.0	-61.03	336.75	5.57	-55.46
C[NH+](C)CCC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004680213	0	41	0.0	-64.80	327.48	5.51	-59.29
C[NH+](C)CCC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004680213	1	41	0.0	-64.81	327.54	5.53	-59.28
CN(CC1([NH+](C)C)CCC1)C(=O)CCC1=N[N-]N=N1	REAL250004680233	0	41	0.0	-60.00	299.48	4.65	-55.35
CN(CC1([NH+](C)C)CCC1)C(=O)CCC1=NN=N[N-]1	REAL250004680233	1	41	0.0	-60.01	299.54	4.66	-55.35
O=C(CCC1=N[N-]N=N1)NCC[N@@H+]1CCCOCC1	REAL250004680247	0	39	0.0	-62.48	302.13	1.19	-61.29
O=C(CCC1=N[N-]N=N1)NCC[N@H+]1CCCOCC1	REAL250004680247	1	39	0.0	-64.52	299.40	1.00	-63.52
O=C(CCC1=NN=N[N-]1)NCC[N@@H+]1CCCOCC1	REAL250004680247	1	39	0.0	-62.50	302.19	1.20	-61.30
O=C(CCC1=NN=N[N-]1)NCC[N@H+]1CCCOCC1	REAL250004680247	1	39	0.0	-64.55	299.46	1.01	-63.54
CC(CC[NH+]1CCN(C)CC1)NC(=O)CCC1=N[N-]N=N1	REAL250004680262	0	46	0.0	-62.09	354.99	2.06	-60.03
CC(CC[NH+]1CCN(C)CC1)NC(=O)CCC1=NN=N[N-]1	REAL250004680262	1	46	0.0	-62.12	355.05	2.08	-60.04
C[C@H](O)C[NH+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004680278	1	39	0.0	-62.22	303.28	0.90	-61.32
C[C@H](O)C[NH+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004680278	1	39	0.0	-62.21	303.34	0.91	-61.30
C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004680287	0	38	0.0	-59.83	296.30	3.57	-56.26
C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004680287	1	38	0.0	-59.85	296.36	3.58	-56.27
CC[NH+](CC)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680616	0	41	0.0	-63.43	301.92	4.24	-59.19
CC(C)[N@H+](C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680622	0	41	0.0	-62.49	304.75	4.36	-58.13
CC(C)[N@@H+](C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680622	1	41	0.0	-62.40	304.71	4.36	-58.04
CC(C)(C)[NH2+]CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680634	0	41	0.0	-63.44	309.22	2.87	-60.57
CC(C)(C)[NH2+]CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680634	1	41	0.0	-63.44	309.28	2.89	-60.55
O=C(CC[NH+]1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680638	1	43	0.0	-71.55	325.57	3.21	-68.34
C[NH+](C)CCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680688	0	44	0.0	-71.48	335.61	5.31	-66.17
C[NH+](C)CCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680688	1	44	0.0	-71.48	335.66	5.33	-66.15
CC(C)C(C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004680690	0	44	0.0	-64.08	312.19	4.59	-59.49
CCC[N@H+](C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680696	0	41	0.0	-65.39	309.56	4.59	-60.80
CCC[N@@H+](C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680696	1	41	0.0	-65.33	309.53	4.56	-60.77
C[N@@H+]1CCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680724	0	42	0.0	-64.62	302.97	4.39	-60.23
C[N@H+]1CCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680724	1	42	0.0	-62.75	299.72	4.21	-58.54
CC[N@@H+]1CCOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004680732	1	43	0.0	-66.83	314.02	3.88	-62.95
CC[N@H+]1CCOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004680732	1	43	0.0	-75.91	320.99	4.06	-71.85
C[N@@H+]1CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680749	0	39	0.0	-60.99	292.16	3.93	-57.06
C[N@H+]1CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680749	1	39	0.0	-61.85	293.04	4.01	-57.84
CC1CCC(C)[NH+]1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680767	0	45	0.0	-61.43	327.46	5.17	-56.26
C[NH+]1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680778	0	42	0.0	-73.06	314.21	4.72	-68.34
C[NH+]1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680778	1	42	0.0	-73.07	314.27	4.74	-68.33
CCC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)[NH+](CC)CC	REAL250004680784	0	47	0.0	-56.87	330.48	5.32	-51.55
CCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](CC)CC	REAL250004680784	1	47	0.0	-56.89	330.54	5.34	-51.55
C[N@@H+]1CCCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680817	0	42	0.0	-60.01	310.09	4.70	-55.31
C[N@H+]1CCCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680817	1	42	0.0	-64.61	302.97	4.39	-60.22
C[NH+](C)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680861	0	42	0.0	-67.83	295.08	4.13	-63.70
CC1CC[NH+](CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680866	0	45	0.0	-65.68	332.87	5.64	-60.04
CC(C)[C@@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004680881	0	44	0.0	-63.34	313.41	4.68	-58.66
O=C(C[NH+]1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680936	0	39	0.0	-64.48	294.46	4.26	-60.22
CC[N@H+](CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004680952	0	42	0.0	-61.06	318.90	5.18	-55.88
CC[N@@H+](CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004680952	1	42	0.0	-64.07	311.67	5.07	-59.00
CCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004680966	0	41	0.0	-63.34	298.10	4.13	-59.21
CCCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004680969	0	44	0.0	-61.79	320.16	4.88	-56.91
O=C(C1=CC2=C[NH+]=CN2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680973	1	37	0.0	-72.35	304.87	6.56	-65.79
C[NH+]1CCC(C)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680982	0	45	0.0	-65.05	318.66	4.68	-60.37
C[NH+]1CCC(C)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680982	1	45	0.0	-65.07	318.71	4.70	-60.37
CCC(C)(C)[NH2+]C(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680986	0	47	0.0	-62.84	334.69	3.71	-59.13
CCC(C)(C)[NH2+]C(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680986	1	47	0.0	-62.85	334.75	3.73	-59.12
C=C(C[NH+](C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681109	0	39	0.0	-65.08	302.23	4.10	-60.98
C=C(C[NH+](C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681109	1	39	0.0	-65.07	302.29	4.13	-60.94
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CCC[NH+]1CCC2	REAL250004681208	0	43	0.0	-60.25	306.75	4.45	-55.80
O=C(C1CCC[N@@H+]1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681245	0	43	0.0	-60.28	318.48	5.31	-54.97
O=C(C1CCC[N@H+]1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681245	1	43	0.0	-62.55	319.22	5.02	-57.53
O=C(C1=CN2C=[NH+]C=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681300	1	37	0.0	-69.32	304.76	6.51	-62.81
CC1=[NH+]C=CN1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681306	1	37	0.0	-61.83	298.63	4.70	-57.13
CC1=[NH+]C=CN1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681306	1	37	0.0	-61.86	298.69	4.73	-57.13
C[NH+](C)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681310	0	39	0.0	-67.11	293.46	3.84	-63.27
C[N@H+](CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004681452	0	42	0.0	-62.56	316.43	5.15	-57.41
C[N@@H+](CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004681452	1	42	0.0	-62.42	316.44	5.14	-57.28
CC[C@@H]1[C@@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC[N@@H+]1C	REAL250004681531	0	45	0.0	-69.25	327.50	4.76	-64.49
CC[C@@H]1[C@@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC[N@H+]1C	REAL250004681531	1	45	0.0	-68.59	332.38	5.26	-63.33
CC[C@@H]1[C@@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC[N@@H+]1C	REAL250004681531	1	45	0.0	-69.24	327.56	4.79	-64.45
CC[C@@H]1[C@@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC[N@H+]1C	REAL250004681531	1	45	0.0	-68.59	332.43	5.28	-63.31
C[C@@H]1[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC[N@@H+]1C	REAL250004681539	0	42	0.0	-72.46	306.05	4.19	-68.27
C[C@@H]1[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC[N@H+]1C	REAL250004681539	1	42	0.0	-71.14	312.17	4.39	-66.75
C[C@@H]1[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC[N@@H+]1C	REAL250004681539	1	42	0.0	-72.46	306.10	4.21	-68.25
C[C@@H]1[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC[N@H+]1C	REAL250004681539	1	42	0.0	-71.13	312.22	4.42	-66.71
CC(C)(C)[N@@H+]1CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681558	0	45	0.0	-62.00	331.15	4.84	-57.16
CC(C)(C)[N@H+]1CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681558	1	45	0.0	-61.96	311.10	4.04	-57.92
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CC[N@H+](C1)CCC2	REAL250004681573	0	43	0.0	-76.57	301.72	3.87	-72.70
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CC[N@@H+](C1)CCC2	REAL250004681573	1	43	0.0	-69.58	303.05	3.97	-65.61
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CC[N@H+](C1)CCC2	REAL250004681573	1	43	0.0	-76.57	301.78	3.89	-72.68
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CC[N@@H+](C1)CCC2	REAL250004681573	1	43	0.0	-69.58	303.11	3.99	-65.59
C[NH+](C)CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681617	0	42	0.0	-65.78	318.69	4.75	-61.03
C[NH+](C)CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681617	1	42	0.0	-65.78	318.74	4.78	-61.00
C[N@@H+]1CCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681634	0	39	0.0	-61.81	291.87	3.94	-57.87
C[N@H+]1CCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681634	1	39	0.0	-62.79	288.70	3.71	-59.08
C[N@@H+]1CCC[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681635	0	39	0.0	-64.65	289.31	3.69	-60.96
C[N@H+]1CCC[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681635	1	39	0.0	-61.89	293.03	4.01	-57.88
C[C@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004681636	0	38	0.0	-63.11	286.63	3.50	-59.61
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CC[NH+](CC1)C2	REAL250004681639	0	40	0.0	-51.94	294.39	3.39	-48.55
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CC[NH+](CC1)C2	REAL250004681639	1	40	0.0	-51.93	294.45	3.41	-48.52
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681644	0	43	0.0	-62.12	310.26	0.31	-61.81
C[N@H+]1CC(O)CC1(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681644	1	43	0.0	-59.29	309.08	0.39	-58.90
CC1=C[NH+]=CN1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681655	1	37	0.0	-64.65	299.02	5.45	-59.20
CC1=C[NH+]=CN1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681655	1	37	0.0	-64.63	298.96	5.43	-59.20
C[C@@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004681675	0	38	0.0	-63.08	285.95	3.49	-59.59
CC1C[N@H+](C)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681678	1	43	0.0	-80.21	317.13	3.71	-76.50
CC1C[N@@H+](C)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681678	1	43	0.0	-66.39	316.55	3.94	-62.45
C[N@@H+]1CCCC1CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681679	0	45	0.0	-72.15	337.67	5.69	-66.46
C[N@H+]1CCCC1CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681679	1	45	0.0	-71.82	334.17	5.50	-66.32
C[N@@H+]1CCCC1CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681679	1	45	0.0	-72.16	337.72	5.71	-66.45
C[N@H+]1CCCC1CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681679	1	45	0.0	-71.77	334.23	5.53	-66.24
C[N@H+](CC(=O)N1CCCC(C2=N[N-]N=N2)C1)CC(C)(C)C	REAL250004681685	0	47	0.0	-65.06	338.11	5.54	-59.52
C[N@@H+](CC(=O)N1CCCC(C2=N[N-]N=N2)C1)CC(C)(C)C	REAL250004681685	1	47	0.0	-64.88	340.06	5.70	-59.18
C[N@H+](CC(=O)N1CCCC(C2=NN=N[N-]2)C1)CC(C)(C)C	REAL250004681685	1	47	0.0	-65.10	338.16	5.57	-59.53
C[N@@H+](CC(=O)N1CCCC(C2=NN=N[N-]2)C1)CC(C)(C)C	REAL250004681685	1	47	0.0	-64.90	340.12	5.72	-59.18
C=C(CC[NH+](C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681689	0	42	0.0	-45.57	316.20	4.44	-41.13
C=C(CC[NH+](C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681689	1	42	0.0	-45.61	316.26	4.46	-41.15
C[NH+]1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681717	0	42	0.0	-73.06	314.21	4.72	-68.34
C[NH+]1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681717	1	42	0.0	-73.07	314.27	4.74	-68.33
CC[C@@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004681723	0	41	0.0	-62.91	298.25	4.20	-58.71
CC[C@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004681724	0	41	0.0	-63.80	301.21	4.26	-59.54
C[N@@H+]1CCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681782	0	42	0.0	-64.62	302.97	4.39	-60.23
C[N@H+]1CCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681782	1	42	0.0	-62.75	299.72	4.21	-58.54
CC[N@@H+]1CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681833	1	39	0.0	-65.29	301.46	4.10	-61.19
CC[N@H+]1CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681833	1	39	0.0	-64.97	301.32	4.13	-60.84
O=C(CC[N@H+]1CCC(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681837	0	42	0.0	-72.02	324.49	5.00	-67.02
O=C(CC[N@@H+]1CCC(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681837	1	42	0.0	-73.18	324.34	4.95	-68.23
O=C(CC[N@H+]1CCC(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681837	1	42	0.0	-72.00	324.55	5.03	-66.97
O=C(CC[N@@H+]1CCC(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681837	1	42	0.0	-73.17	324.40	4.98	-68.19
CC(CC[NH+](C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681840	0	44	0.0	-70.35	330.57	4.92	-65.43
CC(CC[NH+](C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681840	1	44	0.0	-70.35	330.63	4.94	-65.41
C[NH+](C)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004681893	0	45	0.0	-60.74	314.63	4.59	-56.15
C[NH+](C)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004681893	1	45	0.0	-60.70	314.69	4.61	-56.09
CC(C)[N@@H+]1CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681907	0	45	0.0	-62.01	320.80	5.59	-56.42
CC(C)[N@H+]1CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681907	1	45	0.0	-62.37	320.17	5.36	-57.01
CC(C)(C)[NH2+]CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681913	0	44	0.0	-71.47	330.78	3.49	-67.98
CC(C)(C)[NH2+]CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681913	1	44	0.0	-71.48	330.84	3.51	-67.97
C[NH+](C)CC(O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681938	0	42	0.0	-74.24	322.76	2.21	-72.03
C[NH+](C)CC(O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681938	1	42	0.0	-74.24	322.82	2.24	-72.00
CC(C[NH+](C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681939	0	41	0.0	-59.55	304.81	4.25	-55.30
CC(C[NH+](C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681939	1	41	0.0	-59.58	304.87	4.28	-55.30
C[NH+](C)CC=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681941	0	39	0.0	-73.01	305.10	4.36	-68.65
C[NH+](C)CC=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681941	1	39	0.0	-73.03	305.15	4.39	-68.64
C=CCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004681989	0	42	0.0	-60.28	311.75	4.64	-55.64
C[N@@H+]1CCCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681997	0	42	0.0	-69.16	314.41	4.68	-64.48
C[N@H+]1CCCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681997	1	42	0.0	-69.25	314.82	4.69	-64.56
C[N@@H+]1CCCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681997	1	42	0.0	-69.12	314.46	4.70	-64.42
C[N@H+]1CCCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681997	1	42	0.0	-69.27	314.87	4.71	-64.56
C[N@H+]1CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004682019	0	43	0.0	-65.99	329.41	5.51	-60.48
C[N@@H+]1CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004682019	1	43	0.0	-63.52	329.42	5.51	-58.01
C[N@H+]1CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004682019	1	43	0.0	-65.99	329.46	5.53	-60.46
C[N@@H+]1CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004682019	1	43	0.0	-63.51	329.47	5.53	-57.98
C[NH+](C)CCSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682187	0	42	0.0	-74.25	337.17	5.16	-69.09
C[NH+](C)CCSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682187	1	42	0.0	-74.23	337.22	5.19	-69.04
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682406	0	42	0.0	-68.90	319.48	4.87	-64.03
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682406	1	42	0.0	-68.93	319.53	4.90	-64.03
CC[N@@H+]1CCCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682426	0	45	0.0	-64.41	322.02	5.21	-59.20
CC[N@H+]1CCCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682426	1	45	0.0	-66.81	331.98	5.36	-61.45
CC[N@@H+]1CCCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682426	1	45	0.0	-64.41	322.02	5.21	-59.20
CC[N@H+]1CCCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682426	1	45	0.0	-66.81	331.98	5.36	-61.45
CC(O)C[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004682443	0	42	0.0	-62.45	317.92	1.50	-60.95
CC(O)C[N@H+]1CCN(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004682443	1	42	0.0	-59.49	319.77	1.69	-57.80
CC[N@H+](CCO)CCNC(=O)CCC1=N[N-]N=N1	REAL250004682448	0	38	0.0	-60.19	297.27	-1.18	-61.37
CC[N@@H+](CCO)CCNC(=O)CCC1=N[N-]N=N1	REAL250004682448	1	38	0.0	-60.35	301.25	-0.89	-61.24
CC[N@H+](CCO)CCNC(=O)CCC1=NN=N[N-]1	REAL250004682448	1	38	0.0	-60.19	297.27	-1.18	-61.37
CC[N@@H+](CCO)CCNC(=O)CCC1=NN=N[N-]1	REAL250004682448	1	38	0.0	-60.35	301.25	-0.89	-61.24
C[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1(C)C	REAL250004682464	0	38	0.0	-60.20	282.45	3.73	-56.47
C[N@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1(C)C	REAL250004682464	1	38	0.0	-60.20	282.47	3.74	-56.46
CC1=NC=CN1CCCNC(=O)CCC1=N[N-]N=N1	REAL250004682498	0	36	0.0	-58.10	304.23	3.30	-54.80
CC1=NC=CN1CCCNC(=O)CCC1=NN=N[N-]1	REAL250004682498	1	36	0.0	-58.09	304.29	3.32	-54.77
CC1=[NH+]C=CN1CCCNC(=O)CCC1=N[N-]N=N1	REAL250004682498	1	36	0.0	-58.10	304.23	3.30	-54.80
CC1=[NH+]C=CN1CCCNC(=O)CCC1=NN=N[N-]1	REAL250004682498	1	36	0.0	-58.09	304.29	3.32	-54.77
C[N@@H+]1CCN(CCNC(=O)CCC2=N[N-]N=N2)CC1(C)C	REAL250004682522	0	46	0.0	-58.22	338.58	1.29	-56.93
C[N@H+]1CCN(CCNC(=O)CCC2=N[N-]N=N2)CC1(C)C	REAL250004682522	1	46	0.0	-60.24	342.22	1.60	-58.64
C[N@@H+]1CCN(CCNC(=O)CCC2=NN=N[N-]2)CC1(C)C	REAL250004682522	1	46	0.0	-58.22	338.58	1.29	-56.93
C[N@H+]1CCN(CCNC(=O)CCC2=NN=N[N-]2)CC1(C)C	REAL250004682522	1	46	0.0	-60.24	342.22	1.60	-58.64
CN1CCN(C(=O)NNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004682539	0	38	0.0	-68.77	307.07	1.08	-67.69
C[NH+]1CCN(C(=O)NNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004682539	1	38	0.0	-68.77	307.07	1.08	-67.69
CC1=NC=CN1CCCNC(=O)CCC1=N[N-]N=N1	REAL250004682552	0	36	0.0	-58.10	304.23	3.30	-54.80
CC1=NC=CN1CCCNC(=O)CCC1=NN=N[N-]1	REAL250004682552	1	36	0.0	-58.09	304.29	3.32	-54.77
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CC(C)[N@H+](C)C[C@@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004682826	1	40	0.0	-57.74	304.90	3.93	-53.81
CO[C@H]1C[C@@H](CN(C)C(=O)CCC2=N[N-]N=N2)[N@H+](C)C1	REAL250004682827	0	42	0.0	-55.59	327.42	3.37	-52.22
CO[C@H]1C[C@@H](CN(C)C(=O)CCC2=N[N-]N=N2)[N@@H+](C)C1	REAL250004682827	1	42	0.0	-58.29	321.51	2.68	-55.61
CO[C@H]1C[C@@H](CN(C)C(=O)CCC2=NN=N[N-]2)[N@H+](C)C1	REAL250004682827	1	42	0.0	-55.60	327.48	3.38	-52.22
CO[C@H]1C[C@@H](CN(C)C(=O)CCC2=NN=N[N-]2)[N@@H+](C)C1	REAL250004682827	1	42	0.0	-58.29	321.57	2.69	-55.60
CC1C([NH+]2CCCC2)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004682830	0	42	0.0	-62.09	312.88	5.08	-57.01
CC1C([NH+]2CCCC2)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004682830	1	42	0.0	-62.10	312.94	5.09	-57.01
CCC[N@@H+]1CCC[C@H]1CNC(=O)CCC1=N[N-]N=N1	REAL250004682839	0	41	0.0	-59.04	321.34	3.52	-55.52
CCC[N@H+]1CCC[C@H]1CNC(=O)CCC1=N[N-]N=N1	REAL250004682839	1	41	0.0	-59.66	315.52	3.14	-56.52
CCC[N@@H+]1CCC[C@H]1CNC(=O)CCC1=NN=N[N-]1	REAL250004682839	1	41	0.0	-59.08	321.39	3.53	-55.55
CCC[N@H+]1CCC[C@H]1CNC(=O)CCC1=NN=N[N-]1	REAL250004682839	1	41	0.0	-59.65	315.58	3.16	-56.49
CCN(CC[NH+]1CCCCCC1)C(=O)CCC1=N[N-]N=N1	REAL250004682860	0	47	0.0	-58.20	345.34	6.08	-52.12
CCN(CC[NH+]1CCCCCC1)C(=O)CCC1=NN=N[N-]1	REAL250004682860	1	47	0.0	-58.20	345.40	6.09	-52.11
CCCN(CC[NH+]1CCCC1)C(=O)CCC1=N[N-]N=N1	REAL250004682894	0	44	0.0	-57.88	337.12	5.82	-52.06
CCCN(CC[NH+]1CCCC1)C(=O)CCC1=NN=N[N-]1	REAL250004682894	1	44	0.0	-57.86	337.17	5.83	-52.03
CC1CC([NH+]2CCCC2)CN1C(=O)CCC1=N[N-]N=N1	REAL250004682908	0	42	0.0	-62.56	322.54	5.09	-57.47
CC1CC([NH+]2CCCC2)CN1C(=O)CCC1=NN=N[N-]1	REAL250004682908	1	42	0.0	-62.62	322.59	5.11	-57.51
CC[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004682933	0	38	0.0	-61.05	286.57	3.91	-57.14
CC[N@H+]1CCN(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004682933	1	38	0.0	-61.03	286.39	3.91	-57.12
CC[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004682933	1	38	0.0	-61.05	286.63	3.93	-57.12
CC[N@H+]1CCN(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004682933	1	38	0.0	-61.07	286.45	3.93	-57.14
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CN(C(=O)CCC1=N[N-]N=N1)C1CC2CCC(C1)[NH+]2C	REAL250004682936	0	42	0.0	-55.57	284.46	3.92	-51.65
CN(C(=O)CCC1=NN=N[N-]1)C1CC2CCC(C1)[NH+]2C	REAL250004682936	1	42	0.0	-55.60	284.52	3.93	-51.67
CCCN(CC[NH+]1CCCCC1)C(=O)CCC1=N[N-]N=N1	REAL250004682937	0	47	0.0	-58.04	352.34	6.48	-51.56
CCCN(CC[NH+]1CCCCC1)C(=O)CCC1=NN=N[N-]1	REAL250004682937	1	47	0.0	-58.05	352.40	6.49	-51.56
C[NH+]1CCC(ONC(=O)CCC2=N[N-]N=N2)CC1	REAL250004682960	0	36	0.0	-65.79	292.45	3.29	-62.50
C[NH+]1CCC(ONC(=O)CCC2=NN=N[N-]2)CC1	REAL250004682960	1	36	0.0	-65.78	292.51	3.30	-62.48
CCC1C[N@H+](CC)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004682971	0	41	0.0	-62.20	308.31	5.11	-57.09
CCC1C[N@@H+](CC)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004682971	1	41	0.0	-61.12	304.87	4.48	-56.64
CCC1C[N@H+](CC)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004682971	1	41	0.0	-62.22	308.37	5.13	-57.09
CCC1C[N@@H+](CC)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004682971	1	41	0.0	-61.12	304.93	4.49	-56.63
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@H]21	REAL250004682984	0	36	0.0	-65.20	290.28	3.97	-61.23
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@H]21	REAL250004682984	1	36	0.0	-65.17	290.33	3.98	-61.19
CCC(C)[NH+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004683005	0	41	0.0	-58.63	303.61	4.43	-54.20
CCC(C)[NH+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004683005	1	41	0.0	-58.65	303.67	4.45	-54.20
C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H](C)[N@H+]1CCO	REAL250004683020	0	42	0.0	-57.36	307.84	1.12	-56.24
C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H](C)[N@@H+]1CCO	REAL250004683020	1	42	0.0	-58.63	309.19	0.63	-58.00
C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H](C)[N@H+]1CCO	REAL250004683020	1	42	0.0	-57.40	307.90	1.14	-56.26
C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H](C)[N@@H+]1CCO	REAL250004683020	1	42	0.0	-58.65	309.25	0.65	-58.00
O=C(CCC1=N[N-]N=N1)NCC[NH+]1CCC(O)CC1	REAL250004683024	0	39	0.0	-64.46	307.90	-0.54	-65.00
O=C(CCC1=NN=N[N-]1)NCC[NH+]1CCC(O)CC1	REAL250004683024	1	39	0.0	-64.48	307.95	-0.53	-65.01
C[NH+]1C2CCC1CC(NC(=O)CCC1=N[N-]N=N1)C2	REAL250004683032	0	39	0.0	-63.05	284.64	4.22	-58.83
C[NH+]1C2CCC1CC(NC(=O)CCC1=NN=N[N-]1)C2	REAL250004683032	1	39	0.0	-63.05	284.70	4.24	-58.81
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C[N@H+]1CCC2(C1)CCCN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004683057	1	42	0.0	-60.92	314.45	4.78	-56.14
C[N@@H+]1CCC2(C1)CCCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004683057	1	42	0.0	-61.80	313.43	4.78	-57.02
C[N@H+]1CCC2(C1)CCCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004683057	1	42	0.0	-60.90	314.50	4.79	-56.11
C[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC12CCCCC2	REAL250004683077	0	45	0.0	-62.33	317.03	5.28	-57.05
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C[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC12CCCCC2	REAL250004683077	1	45	0.0	-62.35	317.08	5.29	-57.06
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C[N@@H+]1CC[C@@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@@H]21	REAL250004683091	0	36	0.0	-63.41	276.15	3.17	-60.24
C[N@H+]1CC[C@@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@@H]21	REAL250004683091	1	36	0.0	-62.71	280.51	3.51	-59.20
C[N@@H+]1CC[C@@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@@H]21	REAL250004683091	1	36	0.0	-63.42	276.21	3.19	-60.23
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CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+](C2CCC2)C1	REAL250004683125	1	45	0.0	-58.82	330.96	6.00	-52.82
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+](C2CCC2)C1	REAL250004683125	1	45	0.0	-56.94	332.87	6.40	-50.54
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C[N@@H+]1CCC2CN(C(=O)CCC3=N[N-]N=N3)CC2C1	REAL250004683149	0	39	0.0	-68.12	295.00	3.83	-64.29
C[N@H+]1CCC2CN(C(=O)CCC3=N[N-]N=N3)CC2C1	REAL250004683149	1	39	0.0	-68.13	295.13	3.83	-64.30
C[N@@H+]1CCC2CN(C(=O)CCC3=NN=N[N-]3)CC2C1	REAL250004683149	1	39	0.0	-68.14	295.06	3.85	-64.29
C[N@H+]1CCC2CN(C(=O)CCC3=NN=N[N-]3)CC2C1	REAL250004683149	1	39	0.0	-68.11	295.19	3.84	-64.27
CCC1C[N@H+](C)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004683167	0	38	0.0	-63.31	286.78	3.82	-59.49
CCC1C[N@@H+](C)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004683167	1	38	0.0	-63.19	287.32	3.84	-59.35
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CCC1C[N@@H+](C)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004683167	1	38	0.0	-63.15	287.38	3.86	-59.29
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C[NH+](C)CC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004683217	1	38	0.0	-61.49	300.09	5.23	-56.26
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C[N@H+]1CCCC2(CCN(C(=O)CCC3=N[N-]N=N3)C2)C1	REAL250004683227	1	42	0.0	-62.64	316.07	4.77	-57.87
C[N@@H+]1CCCC2(CCN(C(=O)CCC3=NN=N[N-]3)C2)C1	REAL250004683227	1	42	0.0	-57.87	316.40	4.85	-53.02
C[N@H+]1CCCC2(CCN(C(=O)CCC3=NN=N[N-]3)C2)C1	REAL250004683227	1	42	0.0	-62.64	316.13	4.78	-57.86
CC1C([NH+](C)C)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004683247	0	38	0.0	-65.19	287.69	3.46	-61.73
CC1C([NH+](C)C)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004683247	1	38	0.0	-65.22	287.75	3.48	-61.74
C[N@@H+]1CCC2(CCN(C(=O)CCC3=N[N-]N=N3)C2)C1	REAL250004683267	0	39	0.0	-65.33	303.13	4.03	-61.30
C[N@H+]1CCC2(CCN(C(=O)CCC3=N[N-]N=N3)C2)C1	REAL250004683267	1	39	0.0	-62.74	300.42	3.96	-58.78
C[N@@H+]1CCC2(CCN(C(=O)CCC3=NN=N[N-]3)C2)C1	REAL250004683267	1	39	0.0	-65.33	303.19	4.04	-61.29
C[N@H+]1CCC2(CCN(C(=O)CCC3=NN=N[N-]3)C2)C1	REAL250004683267	1	39	0.0	-62.67	300.48	3.98	-58.69
C[NH+](C)CCN1N=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004683287	0	38	0.0	-64.52	311.67	3.43	-61.09
C[NH+](C)CCN1N=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004683287	1	38	0.0	-64.47	311.61	3.40	-61.07
CC(C)C[C@@H](C[NH+]1CCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004683292	0	47	0.0	-61.02	356.31	5.09	-55.93
CC(C)C[C@@H](C[NH+]1CCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004683292	1	47	0.0	-61.04	356.37	5.11	-55.93
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@@H+](C2CC2)C1	REAL250004683293	0	42	0.0	-57.06	316.48	5.44	-51.62
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@H+](C2CC2)C1	REAL250004683293	1	42	0.0	-56.05	318.79	5.77	-50.28
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+](C2CC2)C1	REAL250004683293	1	42	0.0	-57.06	316.53	5.46	-51.60
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+](C2CC2)C1	REAL250004683293	1	42	0.0	-56.03	318.85	5.79	-50.24
C#CC[N@H+](C)CCCNC(=O)CCC1=NN=N[N-]1	REAL250004683310	0	36	0.0	-64.74	302.39	2.99	-61.75
C#CC[N@@H+](C)CCCNC(=O)CCC1=NN=N[N-]1	REAL250004683310	1	36	0.0	-64.69	302.39	3.00	-61.69
C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H](C)[N@H+]1C	REAL250004683311	0	38	0.0	-57.98	287.71	3.62	-54.36
C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H](C)[N@@H+]1C	REAL250004683311	1	38	0.0	-58.30	281.38	3.22	-55.08
C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H](C)[N@H+]1C	REAL250004683311	1	38	0.0	-58.01	287.77	3.63	-54.38
C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H](C)[N@@H+]1C	REAL250004683311	1	38	0.0	-58.29	281.44	3.24	-55.05
CCC[N@H+](CC)C[C@@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683330	0	43	0.0	-57.55	321.09	4.62	-52.93
CCC[N@@H+](CC)C[C@@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683330	1	43	0.0	-58.40	327.87	4.76	-53.64
CCC[N@H+](CC)C[C@@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683330	1	43	0.0	-57.54	321.14	4.64	-52.90
CCC[N@@H+](CC)C[C@@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683330	1	43	0.0	-58.43	327.93	4.77	-53.66
CCCC[N@H+](C)C[C@@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683349	0	43	0.0	-61.24	335.16	4.38	-56.86
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683349	1	43	0.0	-60.77	335.07	4.36	-56.41
CCCC[N@H+](C)C[C@@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683349	1	43	0.0	-61.23	335.22	4.40	-56.83
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683349	1	43	0.0	-60.81	335.13	4.37	-56.44
O=C(CCC1=N[N-]N=N1)NC(CO)C[NH+]1CCCC1	REAL250004683351	0	39	0.0	-57.13	309.63	0.00	-57.13
O=C(CCC1=NN=N[N-]1)NC(CO)C[NH+]1CCCC1	REAL250004683351	1	39	0.0	-57.12	309.69	0.01	-57.11
CSC1(CNC(=O)CCC2=N[N-]N=N2)CC[NH+](C)CC1	REAL250004683378	0	42	0.0	-63.77	327.89	3.71	-60.06
CSC1(CNC(=O)CCC2=NN=N[N-]2)CC[NH+](C)CC1	REAL250004683378	1	42	0.0	-63.78	327.95	3.72	-60.06
CCCC[N@H+](C)C[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683379	0	43	0.0	-60.80	335.07	4.36	-56.44
CCCC[N@@H+](C)C[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683379	1	43	0.0	-61.29	335.08	4.38	-56.91
CCCC[N@H+](C)C[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683379	1	43	0.0	-60.80	335.13	4.38	-56.42
CCCC[N@@H+](C)C[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683379	1	43	0.0	-61.30	335.14	4.40	-56.90
CC(C)[N@@H+](C)C[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683398	0	40	0.0	-57.79	304.89	3.91	-53.88
CC(C)[N@H+](C)C[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683398	1	40	0.0	-57.73	308.76	3.36	-54.37
CC(C)[N@@H+](C)C[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683398	1	40	0.0	-57.77	304.95	3.93	-53.84
CC(C)[N@H+](C)C[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683398	1	40	0.0	-57.72	308.82	3.38	-54.34
CCC[N@H+](CC)C[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683442	0	43	0.0	-58.53	331.54	4.29	-54.24
CCC[N@@H+](CC)C[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683442	1	43	0.0	-58.59	331.39	4.30	-54.29
CCC[N@H+](CC)C[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683442	1	43	0.0	-58.56	331.60	4.30	-54.26
CCC[N@@H+](CC)C[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683442	1	43	0.0	-58.64	331.45	4.32	-54.32
CN(C)CC[N@H+](C)CCCNC(=O)CCC1=N[N-]N=N1	REAL250004683446	0	45	0.0	-64.53	350.18	1.21	-63.32
CN(C)CC[N@@H+](C)CCCNC(=O)CCC1=N[N-]N=N1	REAL250004683446	1	45	0.0	-64.41	350.30	1.20	-63.21
CN(C)CC[N@H+](C)CCCNC(=O)CCC1=NN=N[N-]1	REAL250004683446	1	45	0.0	-64.54	350.23	1.22	-63.32
CN(C)CC[N@@H+](C)CCCNC(=O)CCC1=NN=N[N-]1	REAL250004683446	1	45	0.0	-64.41	350.36	1.22	-63.19
CN(CCCNC(=O)CCC1=N[N-]N=N1)CC[NH+](C)C	REAL250004683446	1	45	0.0	-63.59	350.54	1.37	-62.22
CN(CCCNC(=O)CCC1=NN=N[N-]1)CC[NH+](C)C	REAL250004683446	1	45	0.0	-63.56	350.60	1.39	-62.17
CN(C)CC[N@H+](C)CCCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004683449	0	48	0.0	-60.68	368.00	3.30	-57.38
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004683449	1	48	0.0	-60.64	368.13	3.30	-57.34
CN(C)CC[N@H+](C)CCCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004683449	1	48	0.0	-60.73	368.06	3.31	-57.42
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004683449	1	48	0.0	-60.63	368.18	3.32	-57.31
CN(CCCN(C)C(=O)CCC1=N[N-]N=N1)CC[NH+](C)C	REAL250004683449	1	48	0.0	-62.80	368.64	3.49	-59.31
CN(CCCN(C)C(=O)CCC1=NN=N[N-]1)CC[NH+](C)C	REAL250004683449	1	48	0.0	-62.82	368.69	3.50	-59.32
CCCC[N@H+](C)CC(C)NC(=O)CCC1=N[N-]N=N1	REAL250004683455	0	43	0.0	-60.80	335.07	4.36	-56.44
CCCC[N@@H+](C)CC(C)NC(=O)CCC1=N[N-]N=N1	REAL250004683455	1	43	0.0	-61.32	335.06	4.38	-56.94
CCCC[N@H+](C)CC(C)NC(=O)CCC1=NN=N[N-]1	REAL250004683455	1	43	0.0	-60.80	335.13	4.38	-56.42
CCCC[N@@H+](C)CC(C)NC(=O)CCC1=NN=N[N-]1	REAL250004683455	1	43	0.0	-61.34	335.12	4.40	-56.94
CC[NH+](CC)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683618	0	41	0.0	-59.62	324.64	5.31	-54.31
CC(C)[N@H+](C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683622	0	41	0.0	-59.45	323.25	5.16	-54.29
CC(C)[N@@H+](C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683622	1	41	0.0	-58.63	322.95	5.18	-53.45
CC(C)(C)[NH2+]CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683628	0	41	0.0	-60.42	327.75	3.69	-56.73
C[NH+](C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683646	1	35	0.0	-62.36	288.54	3.99	-58.37
CCC[N@H+](C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683654	0	41	0.0	-61.59	328.03	5.38	-56.21
CCC[N@@H+](C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683654	1	41	0.0	-62.62	328.06	5.39	-57.23
C[N@@H+]1CCCC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683675	1	39	0.0	-58.76	314.37	4.94	-53.82
C[N@H+]1CCCC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683675	1	39	0.0	-59.46	308.82	4.52	-54.94
O=C(C[NH+]1CCCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683772	1	39	0.0	-61.97	312.79	4.99	-56.98
CCC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)[NH+](C)C	REAL250004683782	0	41	0.0	-58.77	317.95	4.95	-53.82
C=C(C[NH+](C)C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683830	0	39	0.0	-68.16	313.95	5.42	-62.74
C=C(C[NH+](C)C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683830	1	39	0.0	-68.15	313.89	5.39	-62.76
CC1=[NH+]C=CN1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683915	1	37	0.0	-57.94	318.24	5.60	-52.34
C[NH+](C)C1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683917	1	39	0.0	-63.97	311.07	5.55	-58.42
C[N@@H+]1CCC[C@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684056	1	39	0.0	-57.61	315.33	4.97	-52.64
C[N@H+]1CCC[C@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684056	1	39	0.0	-64.11	308.89	4.53	-59.58
C[N@@H+]1CCC[C@@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684057	1	39	0.0	-64.56	308.55	4.54	-60.02
C[N@H+]1CCC[C@@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684057	1	39	0.0	-58.52	314.11	5.02	-53.50
C[C@H](C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)[NH+](C)C	REAL250004684058	1	38	0.0	-59.70	306.63	4.38	-55.32
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C12CC[NH+](CC1)C2	REAL250004684059	0	40	0.0	-63.75	320.43	4.49	-59.26
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C12CC[NH+](CC1)C2	REAL250004684059	1	40	0.0	-63.75	320.37	4.47	-59.28
CC1=C[NH+]=CN1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684063	1	37	0.0	-60.72	318.57	6.32	-54.40
C[C@@H](C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)[NH+](C)C	REAL250004684072	1	38	0.0	-58.49	306.75	4.41	-54.08
CC[C@@H](C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)[NH+](C)C	REAL250004684086	0	41	0.0	-57.21	319.18	5.00	-52.21
CC[C@H](C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)[NH+](C)C	REAL250004684087	0	41	0.0	-58.78	317.95	4.95	-53.83
CC(C[NH+](C)C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684152	0	41	0.0	-63.32	327.00	5.23	-58.09
CC(C[NH+](C)C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684152	1	41	0.0	-63.29	326.94	5.20	-58.09
C[NH+](C)CC=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684153	0	39	0.0	-72.22	324.75	5.19	-67.03
C[NH+](C)CC=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684153	1	39	0.0	-72.17	324.69	5.16	-67.01
CC[N@@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004684330	0	41	0.0	-58.81	300.68	5.14	-53.67
CC[N@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004684330	1	41	0.0	-57.19	299.91	4.60	-52.59
CC[N@@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004684330	1	41	0.0	-58.87	300.74	5.16	-53.71
CC[N@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004684330	1	41	0.0	-57.21	299.97	4.61	-52.60
C[N@H+](CCCCNC(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004684348	0	41	0.0	-61.48	327.89	3.94	-57.54
C[N@@H+](CCCCNC(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004684348	1	41	0.0	-61.47	327.89	3.93	-57.54
C[N@H+](CCCCNC(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004684348	1	41	0.0	-61.49	327.94	3.96	-57.53
C[N@@H+](CCCCNC(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004684348	1	41	0.0	-61.46	327.95	3.95	-57.51
C[N@@H+]1CCCC(CCNC(=O)CCC2=N[N-]N=N2)C1	REAL250004684367	0	41	0.0	-64.81	311.23	3.02	-61.79
C[N@H+]1CCCC(CCNC(=O)CCC2=N[N-]N=N2)C1	REAL250004684367	1	41	0.0	-64.84	311.22	3.01	-61.83
C[N@@H+]1CCCC(CCNC(=O)CCC2=NN=N[N-]2)C1	REAL250004684367	1	41	0.0	-64.88	311.29	3.03	-61.85
C[N@H+]1CCCC(CCNC(=O)CCC2=NN=N[N-]2)C1	REAL250004684367	1	41	0.0	-64.86	311.28	3.02	-61.84
CC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1C[NH+](C)C	REAL250004684392	0	41	0.0	-65.74	326.35	5.13	-60.61
CC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1C[NH+](C)C	REAL250004684392	1	41	0.0	-65.76	326.41	5.15	-60.61
CC1=CC(C[NH+](C)C)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004684396	0	41	0.0	-63.91	327.67	5.34	-58.57
CC1=CC(C[NH+](C)C)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004684396	1	41	0.0	-63.90	327.73	5.35	-58.55
C[N@@H+]1CC2CCC1C(CNC(=O)CCC1=N[N-]N=N1)C2	REAL250004684402	0	42	0.0	-63.81	312.69	3.40	-60.41
C[N@H+]1CC2CCC1C(CNC(=O)CCC1=N[N-]N=N1)C2	REAL250004684402	1	42	0.0	-63.77	312.89	3.40	-60.37
C[N@@H+]1CC2CCC1C(CNC(=O)CCC1=NN=N[N-]1)C2	REAL250004684402	1	42	0.0	-63.79	312.75	3.41	-60.38
C[N@H+]1CC2CCC1C(CNC(=O)CCC1=NN=N[N-]1)C2	REAL250004684402	1	42	0.0	-63.79	312.95	3.42	-60.37
CN(C(=O)CCC1=N[N-]N=N1)C(C)(C)C[NH+]1CCOCC1	REAL250004684423	1	45	0.0	-61.40	326.68	3.84	-57.56
CC1(C)CCC[N@@H+]1CCNC(=O)CCC1=N[N-]N=N1	REAL250004684425	0	41	0.0	-57.32	314.32	2.92	-54.40
CC1(C)CCC[N@H+]1CCNC(=O)CCC1=N[N-]N=N1	REAL250004684425	1	41	0.0	-57.36	314.38	2.93	-54.43
CC1(C)CCC[N@@H+]1CCNC(=O)CCC1=NN=N[N-]1	REAL250004684425	1	41	0.0	-57.37	314.38	2.94	-54.43
CC1(C)CCC[N@H+]1CCNC(=O)CCC1=NN=N[N-]1	REAL250004684425	1	41	0.0	-57.37	314.44	2.95	-54.42
CC(C)[N@@H+]1CCC(N(C)C(=O)CCC2=N[N-]N=N2)C1	REAL250004684436	0	41	0.0	-59.12	311.91	4.46	-54.66
CC(C)[N@H+]1CCC(N(C)C(=O)CCC2=N[N-]N=N2)C1	REAL250004684436	1	41	0.0	-59.60	311.94	4.46	-55.14
CC(C)[N@@H+]1CCC(N(C)C(=O)CCC2=NN=N[N-]2)C1	REAL250004684436	1	41	0.0	-59.13	311.97	4.47	-54.66
CC(C)[N@H+]1CCC(N(C)C(=O)CCC2=NN=N[N-]2)C1	REAL250004684436	1	41	0.0	-59.61	312.00	4.48	-55.13
C[NH+](C)CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C(F)=C1	REAL250004684448	0	38	0.0	-65.72	314.96	4.60	-61.12
C[NH+](C)CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(F)=C1	REAL250004684448	1	38	0.0	-65.74	315.02	4.62	-61.12
COC(=O)C1CN(C(=O)CCC2=N[N-]N=N2)CC[N@H+](C)C1	REAL250004684510	0	41	0.0	-60.04	322.20	4.37	-55.67
COC(=O)C1CN(C(=O)CCC2=N[N-]N=N2)CC[N@@H+](C)C1	REAL250004684510	1	41	0.0	-59.12	319.44	3.90	-55.22
COC(=O)C1CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+](C)C1	REAL250004684510	1	41	0.0	-60.06	322.25	4.38	-55.68
COC(=O)C1CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+](C)C1	REAL250004684510	1	41	0.0	-59.10	319.50	3.92	-55.18
CC(C)(C[NH+]1CCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004684518	0	41	0.0	-60.49	302.77	3.44	-57.05
CC(C)(C[NH+]1CCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004684518	1	41	0.0	-60.51	302.83	3.46	-57.05
C[NH+](C)C1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004684538	0	41	0.0	-63.78	313.17	3.38	-60.40
C[NH+](C)C1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004684538	1	41	0.0	-63.75	313.22	3.39	-60.36
CN(CC1CCC[N@@H+]1C)C(=O)CCC1=N[N-]N=N1	REAL250004684586	0	38	0.0	-47.84	287.85	4.91	-42.93
CN(CC1CCC[N@H+]1C)C(=O)CCC1=N[N-]N=N1	REAL250004684586	1	38	0.0	-48.27	293.80	4.40	-43.87
CN(CC1CCC[N@@H+]1C)C(=O)CCC1=NN=N[N-]1	REAL250004684586	1	38	0.0	-47.84	287.90	4.93	-42.91
CN(CC1CCC[N@H+]1C)C(=O)CCC1=NN=N[N-]1	REAL250004684586	1	38	0.0	-48.29	293.85	4.41	-43.88
CN(C(=O)CCC1=N[N-]N=N1)C(C)(C)C[NH+]1CCCC1	REAL250004684591	0	44	0.0	-62.58	314.78	4.84	-57.74
CN(C(=O)CCC1=NN=N[N-]1)C(C)(C)C[NH+]1CCCC1	REAL250004684591	1	44	0.0	-62.62	314.84	4.86	-57.76
COCC(C)(C)[NH+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004684596	0	45	0.0	-59.01	332.78	3.26	-55.75
COCC(C)(C)[NH+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004684596	1	45	0.0	-59.05	332.84	3.27	-55.78
C[N@@H+]1C[C@@H]2CCCN(C(=O)CCC3=N[N-]N=N3)[C@@H]2C1	REAL250004684606	0	39	0.0	-58.62	295.77	4.13	-54.49
C[N@H+]1C[C@@H]2CCCN(C(=O)CCC3=N[N-]N=N3)[C@@H]2C1	REAL250004684606	1	39	0.0	-56.33	293.62	3.98	-52.35
C[N@@H+]1C[C@@H]2CCCN(C(=O)CCC3=NN=N[N-]3)[C@@H]2C1	REAL250004684606	1	39	0.0	-58.60	295.82	4.15	-54.45
C[N@H+]1C[C@@H]2CCCN(C(=O)CCC3=NN=N[N-]3)[C@@H]2C1	REAL250004684606	1	39	0.0	-56.36	293.68	4.00	-52.36
COCC[N@@H+]1CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004684612	0	42	0.0	-62.01	324.97	2.57	-59.44
COCC[N@H+]1CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004684612	1	42	0.0	-62.34	329.02	2.03	-60.31
COCC[N@@H+]1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004684612	1	42	0.0	-61.98	325.03	2.59	-59.39
COCC[N@H+]1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004684612	1	42	0.0	-62.31	329.07	2.04	-60.27
O=C(CCC1=N[N-]N=N1)NC[C@@H](O)C[NH+]1CCCCC1	REAL250004684615	0	42	0.0	-62.63	328.42	0.38	-62.25
O=C(CCC1=NN=N[N-]1)NC[C@@H](O)C[NH+]1CCCCC1	REAL250004684615	1	42	0.0	-62.62	328.48	0.40	-62.22
O=C(CCC1=NN=N[N-]1)NC1CC([NH+]2CCOCC2)C1	REAL250004684641	1	40	0.0	-63.63	316.44	1.81	-61.82
C[NH+](C)C1CC(NC(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004684645	0	41	0.0	-62.27	313.34	3.56	-58.71
C[NH+](C)C1CC(NC(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004684645	1	41	0.0	-62.28	313.40	3.57	-58.71
O=C(CCC1=N[N-]N=N1)N[C@H]1C[C@@H]([NH+]2CCCC2)C1	REAL250004684648	0	39	0.0	-61.12	308.81	3.46	-57.66
O=C(CCC1=NN=N[N-]1)N[C@H]1C[C@@H]([NH+]2CCCC2)C1	REAL250004684648	1	39	0.0	-61.11	308.87	3.48	-57.63
O=C(CCC1=N[N-]N=N1)N1CC[NH+](CCCF)CC1	REAL250004684652	1	38	0.0	-66.15	299.52	4.20	-61.95
O=C(CCC1=NN=N[N-]1)N1CC[NH+](CCCF)CC1	REAL250004684652	1	38	0.0	-66.19	299.58	4.22	-61.97
CC1C(=O)N(CC[NH+](C)C)CN1C(=O)CCC1=N[N-]N=N1	REAL250004684657	0	42	0.0	-63.41	339.18	3.83	-59.58
CC1C(=O)N(CC[NH+](C)C)CN1C(=O)CCC1=NN=N[N-]1	REAL250004684657	1	42	0.0	-63.47	339.23	3.84	-59.63
CCCN(C(=O)CCC1=N[N-]N=N1)C1CC[N@H+](C)C1	REAL250004684662	0	41	0.0	-63.77	306.10	4.84	-58.93
CCCN(C(=O)CCC1=N[N-]N=N1)C1CC[N@@H+](C)C1	REAL250004684662	1	41	0.0	-56.45	312.13	4.90	-51.55
CCCN(C(=O)CCC1=NN=N[N-]1)C1CC[N@H+](C)C1	REAL250004684662	1	41	0.0	-63.76	306.16	4.86	-58.90
CCCN(C(=O)CCC1=NN=N[N-]1)C1CC[N@@H+](C)C1	REAL250004684662	1	41	0.0	-56.46	312.19	4.92	-51.54
C[NH+]1CCC2(CC1)CN(C(=O)CCC1=N[N-]N=N1)CCO2	REAL250004684666	0	43	0.0	-60.65	322.22	3.73	-56.92
C[NH+]1CCC2(CC1)CN(C(=O)CCC1=NN=N[N-]1)CCO2	REAL250004684666	1	43	0.0	-60.59	322.28	3.74	-56.85
COCC[N@H+]1[C@H](C)CN(C(=O)CCC2=N[N-]N=N2)C[C@@H]1C	REAL250004684703	0	45	0.0	-57.75	330.25	3.53	-54.22
COCC[N@@H+]1[C@H](C)CN(C(=O)CCC2=N[N-]N=N2)C[C@@H]1C	REAL250004684703	1	45	0.0	-57.99	331.19	3.02	-54.97
COCC[N@H+]1[C@H](C)CN(C(=O)CCC2=NN=N[N-]2)C[C@@H]1C	REAL250004684703	1	45	0.0	-57.79	330.31	3.55	-54.24
COCC[N@@H+]1[C@H](C)CN(C(=O)CCC2=NN=N[N-]2)C[C@@H]1C	REAL250004684703	1	45	0.0	-57.99	331.25	3.03	-54.96
O=C(CCC1=N[N-]N=N1)NC1C2CC3CC1C[NH+](C3)C2	REAL250004684720	0	40	0.0	-64.83	294.91	3.60	-61.23
O=C(CCC1=NN=N[N-]1)NC1C2CC3CC1C[NH+](C3)C2	REAL250004684720	1	40	0.0	-64.76	294.97	3.61	-61.15
CC(CNC(=O)CCC1=N[N-]N=N1)N1C[C@@H](C)O[C@@H](C)C1	REAL250004684769	0	45	0.0	-59.70	341.11	2.51	-57.19
CC(CNC(=O)CCC1=NN=N[N-]1)N1C[C@@H](C)O[C@@H](C)C1	REAL250004684769	1	45	0.0	-59.80	333.32	2.49	-57.31
CC(CNC(=O)CCC1=N[N-]N=N1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL250004684769	1	45	0.0	-59.72	341.17	2.52	-57.20
CC(CNC(=O)CCC1=N[N-]N=N1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL250004684769	1	45	0.0	-59.82	333.38	2.50	-57.32
CC(CNC(=O)CCC1=NN=N[N-]1)[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL250004684769	1	45	0.0	-59.72	341.17	2.52	-57.20
CC(CNC(=O)CCC1=NN=N[N-]1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL250004684769	1	45	0.0	-59.82	333.38	2.50	-57.32
C[NH+](C)[C@H]1C[C@@H](CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004684770	0	38	0.0	-62.34	304.94	2.93	-59.41
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CC1(NC(=O)CCC2=N[N-]N=N2)C[NH+]2CCC1CC2	REAL250004685039	0	39	0.0	-57.31	287.28	2.78	-54.53
CC1(NC(=O)CCC2=NN=N[N-]2)C[NH+]2CCC1CC2	REAL250004685039	1	39	0.0	-57.30	287.34	2.80	-54.50
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CCN(C(=O)CCC1=N[N-]N=N1)C1CC[N@H+](CC)C1	REAL250004685043	0	41	0.0	-55.98	309.97	4.83	-51.15
CCN(C(=O)CCC1=N[N-]N=N1)C1CC[N@@H+](CC)C1	REAL250004685043	1	41	0.0	-55.69	311.81	4.91	-50.78
CCN(C(=O)CCC1=NN=N[N-]1)C1CC[N@H+](CC)C1	REAL250004685043	1	41	0.0	-55.98	309.97	4.83	-51.15
CCN(C(=O)CCC1=NN=N[N-]1)C1CC[N@@H+](CC)C1	REAL250004685043	1	41	0.0	-55.69	311.81	4.91	-50.78
C[C@@H](CN(C)CCC[NH+](C)C)NC(=O)CCC1=N[N-]N=N1	REAL250004685051	0	48	0.0	-56.47	371.50	2.48	-53.99
C[C@@H](CN(C)CCC[NH+](C)C)NC(=O)CCC1=NN=N[N-]1	REAL250004685051	1	48	0.0	-56.52	371.56	2.50	-54.02
CC(C)(C)[N@@H+]1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004685071	0	41	0.0	-58.28	309.95	2.98	-55.30
CC(C)(C)[N@H+]1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004685071	1	41	0.0	-57.88	309.99	3.00	-54.88
CC(C)(C)[N@@H+]1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004685071	1	41	0.0	-58.28	309.95	2.98	-55.30
CC(C)(C)[N@H+]1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004685071	1	41	0.0	-57.88	309.99	3.00	-54.88
CCN(C(=O)CCC1=N[N-]N=N1)C1CC[N@H+](C)C1	REAL250004685073	0	38	0.0	-57.82	291.29	4.17	-53.65
CCN(C(=O)CCC1=N[N-]N=N1)C1CC[N@@H+](C)C1	REAL250004685073	1	38	0.0	-56.11	290.68	4.16	-51.95
CCN(C(=O)CCC1=NN=N[N-]1)C1CC[N@H+](C)C1	REAL250004685073	1	38	0.0	-57.82	291.29	4.17	-53.65
CCN(C(=O)CCC1=NN=N[N-]1)C1CC[N@@H+](C)C1	REAL250004685073	1	38	0.0	-56.11	290.68	4.16	-51.95
CC(C)(C)[N@@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004685082	0	44	0.0	-59.57	331.41	3.54	-56.03
CC(C)(C)[N@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004685082	1	44	0.0	-59.29	331.25	3.54	-55.75
CC(C)(C)[N@@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004685082	1	44	0.0	-59.57	331.41	3.54	-56.03
CC(C)(C)[N@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004685082	1	44	0.0	-59.29	331.25	3.54	-55.75
CC(C)(C)[N@@H+]1CCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004685083	0	41	0.0	-58.05	303.10	2.27	-55.78
CC(C)(C)[N@H+]1CCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004685083	1	41	0.0	-57.10	308.07	3.69	-53.41
CC(C)(C)[N@@H+]1CCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004685083	1	41	0.0	-58.05	303.10	2.27	-55.78
CC(C)(C)[N@H+]1CCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004685083	1	41	0.0	-57.10	308.07	3.69	-53.41
CC1CN(C)CC(C(=O)NNC(=O)CCC2=N[N-]N=N2)O1	REAL250004685103	0	40	0.0	-69.49	322.49	1.05	-68.44
CC1CN(C)CC(C(=O)NNC(=O)CCC2=NN=N[N-]2)O1	REAL250004685103	1	40	0.0	-71.25	321.96	0.64	-70.61
CC1C[N@H+](C)CC(C(=O)NNC(=O)CCC2=NN=N[N-]2)O1	REAL250004685103	1	40	0.0	-69.49	322.49	1.05	-68.44
CC1C[N@@H+](C)CC(C(=O)NNC(=O)CCC2=NN=N[N-]2)O1	REAL250004685103	1	40	0.0	-71.25	321.96	0.64	-70.61
CC(C[NH+]1CCC(C)CC1)NC(=O)CCC1=N[N-]N=N1	REAL250004685105	0	44	0.0	-60.44	336.87	4.69	-55.75
CC(C[NH+]1CCC(C)CC1)NC(=O)CCC1=NN=N[N-]1	REAL250004685105	1	44	0.0	-60.41	336.93	4.70	-55.71
C[N@@H+]1CCCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004685145	0	41	0.0	-63.74	308.90	3.59	-60.15
C[N@H+]1CCCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004685145	1	41	0.0	-62.93	309.08	3.69	-59.24
C[N@@H+]1CCCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004685145	1	41	0.0	-63.74	308.90	3.59	-60.15
C[N@H+]1CCCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004685145	1	41	0.0	-62.93	309.08	3.69	-59.24
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C[N@H+]1CCCC1CCNC(=O)CCC1=N[N-]N=N1	REAL250004685195	1	38	0.0	-62.76	295.38	2.43	-60.33
C[N@@H+]1CCCC1CCNC(=O)CCC1=NN=N[N-]1	REAL250004685195	1	38	0.0	-58.43	300.70	2.91	-55.52
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CC(C)C1CN(C(=O)CCC2=N[N-]N=N2)CC[NH2+]1	REAL250004685241	0	38	0.0	-65.17	286.65	2.33	-62.84
CC(C)C1CN(C(=O)CCC2=NN=N[N-]2)CC[NH2+]1	REAL250004685241	1	38	0.0	-65.12	286.71	2.34	-62.78
CC1CCCC(CC[NH+](C)C)N1C(=O)CCC1=N[N-]N=N1	REAL250004685248	0	47	0.0	-55.62	342.03	5.92	-49.70
CC1CCCC(CC[NH+](C)C)N1C(=O)CCC1=NN=N[N-]1	REAL250004685248	1	47	0.0	-55.64	342.09	5.93	-49.71
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CC[NH+](CC)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685414	0	41	0.0	-53.42	333.88	3.87	-49.55
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CSCC[C@H](NC(=O)C[N@@H+](C)C(C)C)C1=NN=N[N-]1	REAL250004685418	1	41	0.0	-52.69	332.20	3.70	-48.99
CSCC[C@H](NC(=O)C[NH2+]C(C)(C)C)C1=N[N-]N=N1	REAL250004685425	0	41	0.0	-53.95	336.68	2.22	-51.73
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CSCC[C@H](NC(=O)C1CCCCN1C)C1=N[N-]N=N1	REAL250004685470	0	42	0.0	-55.98	339.71	4.12	-51.86
CSCC[C@H](NC(=O)C1CCCC[N@H+]1C)C1=NN=N[N-]1	REAL250004685470	1	42	0.0	-55.98	339.71	4.12	-51.86
CSCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=N[N-]N=N1	REAL250004685496	0	42	0.0	-64.50	342.29	4.16	-60.34
CSCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NN=N[N-]1	REAL250004685496	1	42	0.0	-64.53	342.35	4.18	-60.35
CSCC[C@H](NC(=O)[C@@H]1CCCCN1C)C1=N[N-]N=N1	REAL250004685516	0	42	0.0	-56.01	339.74	4.12	-51.89
CSCC[C@H](NC(=O)[C@@H]1CCCC[N@H+]1C)C1=NN=N[N-]1	REAL250004685516	1	42	0.0	-56.01	339.74	4.12	-51.89
CSCC[C@H](NC(=O)C1([NH+](C)C)CCC1)C1=NN=N[N-]1	REAL250004685548	0	42	0.0	-54.76	328.98	4.11	-50.65
CSCC[C@H](NC(=O)C[NH+]1CCCC1)C1=NN=N[N-]1	REAL250004685593	1	39	0.0	-55.54	321.75	3.54	-52.00
CCC(C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)[NH+](C)C	REAL250004685608	0	41	0.0	-50.55	328.19	3.52	-47.03
C=C(C[NH+](C)C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685670	0	39	0.0	-60.88	323.00	4.10	-56.78
C=C(C[NH+](C)C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685670	1	39	0.0	-60.89	323.06	4.11	-56.78
CSCC[C@H](NC(=O)CN1C=C[NH+]=C1C)C1=N[N-]N=N1	REAL250004685775	1	37	0.0	-52.68	327.16	4.12	-48.56
CSCC[C@H](NC(=O)CN1C=C[NH+]=C1C)C1=NN=N[N-]1	REAL250004685775	1	37	0.0	-52.70	327.22	4.13	-48.57
CSCC[C@H](NC(=O)C1([NH+](C)C)CC1)C1=NN=N[N-]1	REAL250004685777	0	39	0.0	-56.98	319.59	3.88	-53.10
CSCC[C@H](NC(=O)C[N@H+](C)C1CCC1)C1=NN=N[N-]1	REAL250004685855	0	42	0.0	-53.85	343.91	4.50	-49.35
CSCC[C@H](NC(=O)C[N@@H+](C)C1CCC1)C1=NN=N[N-]1	REAL250004685855	1	42	0.0	-52.57	344.01	4.49	-48.08
CSCC[C@H](NC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C)C1=NN=N[N-]1	REAL250004685891	0	42	0.0	-64.51	335.08	3.66	-60.85
CSCC[C@H](NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C)C1=NN=N[N-]1	REAL250004685891	1	42	0.0	-63.69	338.77	3.96	-59.73
CSCC[C@H](NC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C)C1=N[N-]N=N1	REAL250004685891	1	42	0.0	-64.49	335.03	3.65	-60.84
CSCC[C@H](NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C)C1=N[N-]N=N1	REAL250004685891	1	42	0.0	-63.63	338.71	3.94	-59.69
CSCC[C@H](NC(=O)C1(C[NH+](C)C)CC1)C1=N[N-]N=N1	REAL250004685927	0	42	0.0	-51.80	343.29	4.33	-47.47
CSCC[C@H](NC(=O)C1(C[NH+](C)C)CC1)C1=NN=N[N-]1	REAL250004685927	1	42	0.0	-51.82	343.34	4.35	-47.47
CSCC[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C)C1=NN=N[N-]1	REAL250004685937	0	39	0.0	-59.39	317.78	3.07	-56.32
CSCC[C@H](NC(=O)[C@@H]1CCC[N@H+]1C)C1=NN=N[N-]1	REAL250004685937	1	39	0.0	-54.14	323.59	3.55	-50.59
CSCC[C@H](NC(=O)[C@H]1CCC[N@@H+]1C)C1=NN=N[N-]1	REAL250004685938	0	39	0.0	-52.89	323.68	3.56	-49.33
CSCC[C@H](NC(=O)[C@H]1CCC[N@H+]1C)C1=NN=N[N-]1	REAL250004685938	1	39	0.0	-51.16	317.79	3.07	-48.09
CSCC[C@H](NC(=O)[C@@H](C)[NH+](C)C)C1=NN=N[N-]1	REAL250004685939	0	38	0.0	-52.85	315.92	2.94	-49.91
CSCC[C@H](NC(=O)C12CC[NH+](CC1)C2)C1=NN=N[N-]1	REAL250004685940	0	40	0.0	-63.65	329.30	3.06	-60.59
CSCC[C@H](NC(=O)C12CC[NH+](CC1)C2)C1=N[N-]N=N1	REAL250004685940	1	40	0.0	-63.61	329.24	3.04	-60.57
CSCC[C@H](NC(=O)CN1C=[NH+]C=C1C)C1=NN=N[N-]1	REAL250004685946	1	37	0.0	-59.18	327.55	4.86	-54.32
CSCC[C@H](NC(=O)CN1C=[NH+]C=C1C)C1=N[N-]N=N1	REAL250004685946	1	37	0.0	-59.16	327.49	4.85	-54.31
CSCC[C@H](NC(=O)[C@H](C)[NH+](C)C)C1=NN=N[N-]1	REAL250004685958	0	38	0.0	-57.24	315.90	2.92	-54.32
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CSCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NN=N[N-]1	REAL250004685973	1	42	0.0	-64.53	342.35	4.18	-60.35
CC[C@@H](C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)[NH+](C)C	REAL250004685976	0	41	0.0	-55.30	328.45	3.52	-51.78
CC[C@H](C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)[NH+](C)C	REAL250004685977	0	41	0.0	-50.73	327.69	3.57	-47.16
CSCC[C@H](NC(=O)C1CCCC[N@@H+]1C)C1=NN=N[N-]1	REAL250004685996	1	42	0.0	-58.17	330.44	3.94	-54.23
CSCC[C@H](NC(=O)C1CCCC[N@H+]1C)C1=NN=N[N-]1	REAL250004685996	1	42	0.0	-55.98	339.71	4.12	-51.86
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CSCC[C@H](NC(=O)C1CCC[N@@H+](C)C1)C1=N[N-]N=N1	REAL250004686080	1	42	0.0	-59.89	342.29	4.12	-55.77
CSCC[C@H](NC(=O)[C@H]1C[C@H]([NH+](C)C)C1)C1=N[N-]N=N1	REAL250004686245	0	42	0.0	-58.98	347.27	4.23	-54.75
CSCC[C@H](NC(=O)[C@H]1C[C@H]([NH+](C)C)C1)C1=NN=N[N-]1	REAL250004686245	1	42	0.0	-59.01	347.33	4.25	-54.76
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CC(C)(CC[NH+]1CCOCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004686267	1	45	0.0	-67.60	336.58	2.23	-65.37
CC(C)(CC[NH+]1CCOCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004686267	1	45	0.0	-67.62	336.64	2.24	-65.38
CCC[N@H+](C)CC(C)(C)NC(=O)CCC1=N[N-]N=N1	REAL250004686306	0	43	0.0	-61.87	318.39	4.63	-57.24
CCC[N@@H+](C)CC(C)(C)NC(=O)CCC1=N[N-]N=N1	REAL250004686306	1	43	0.0	-61.53	319.07	4.65	-56.88
CCC[N@H+](C)CC(C)(C)NC(=O)CCC1=NN=N[N-]1	REAL250004686306	1	43	0.0	-61.89	318.44	4.64	-57.25
CCC[N@@H+](C)CC(C)(C)NC(=O)CCC1=NN=N[N-]1	REAL250004686306	1	43	0.0	-61.56	319.13	4.67	-56.89
CCC[N@@H+]1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004686331	0	38	0.0	-62.09	301.25	3.00	-59.09
CCC[N@H+]1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004686331	1	38	0.0	-61.74	300.74	2.88	-58.86
CCC[N@@H+]1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004686331	1	38	0.0	-62.06	301.31	3.01	-59.05
CCC[N@H+]1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004686331	1	38	0.0	-61.75	300.80	2.89	-58.86
CC[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H](C)[NH2+]1	REAL250004686359	0	38	0.0	-60.77	294.01	2.60	-58.17
CC[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H](C)[NH2+]1	REAL250004686359	1	38	0.0	-60.75	294.06	2.61	-58.14
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O=C(CCC1=NN=N[N-]1)NCC1CC[NH+](CC2CC2)CC1	REAL250004686361	1	45	0.0	-63.68	347.90	5.15	-58.53
C[NH+](C)CCCC1CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004686377	0	45	0.0	-62.23	347.94	4.07	-58.16
C[NH+](C)CCCC1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004686377	1	45	0.0	-62.23	348.00	4.09	-58.14
CC(C[NH+](C)C)C1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004686382	0	47	0.0	-59.17	334.51	5.80	-53.37
CC(C[NH+](C)C)C1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004686382	1	47	0.0	-59.13	334.57	5.81	-53.32
O=C(CCC1=N[N-]N=N1)NCC1CCC[N@H+](CC2CC2)C1	REAL250004686390	0	45	0.0	-60.53	342.70	5.10	-55.43
O=C(CCC1=N[N-]N=N1)NCC1CCC[N@@H+](CC2CC2)C1	REAL250004686390	1	45	0.0	-62.49	347.80	5.11	-57.38
O=C(CCC1=NN=N[N-]1)NCC1CCC[N@H+](CC2CC2)C1	REAL250004686390	1	45	0.0	-60.53	342.76	5.11	-55.42
O=C(CCC1=NN=N[N-]1)NCC1CCC[N@@H+](CC2CC2)C1	REAL250004686390	1	45	0.0	-62.52	347.86	5.13	-57.39
C[NH+](C)C1CC(NC(=O)CCC2=N[N-]N=N2)C12CCC2	REAL250004686404	0	42	0.0	-62.43	320.69	4.10	-58.33
C[NH+](C)C1CC(NC(=O)CCC2=NN=N[N-]2)C12CCC2	REAL250004686404	1	42	0.0	-62.47	320.75	4.11	-58.36
CN(CC[N@H+](C)CCO)C(=O)CCC1=N[N-]N=N1	REAL250004686405	0	38	0.0	-59.47	301.80	0.55	-58.92
CN(CC[N@@H+](C)CCO)C(=O)CCC1=N[N-]N=N1	REAL250004686405	1	38	0.0	-56.50	301.48	0.53	-55.97
CN(CC[N@H+](C)CCO)C(=O)CCC1=NN=N[N-]1	REAL250004686405	1	38	0.0	-59.49	301.86	0.56	-58.93
CN(CC[N@@H+](C)CCO)C(=O)CCC1=NN=N[N-]1	REAL250004686405	1	38	0.0	-56.55	301.54	0.54	-56.01
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O=C(CCC1=NN=N[N-]1)N1CCC([NH+]2CCOCC2)CC1	REAL250004686436	1	43	0.0	-63.81	321.43	3.31	-60.50
C[NH+]1CC2(C)CN(C(=O)CCC3=N[N-]N=N3)CC2(C)C1	REAL250004686456	0	42	0.0	-58.46	318.00	4.24	-54.22
C[NH+]1CC2(C)CN(C(=O)CCC3=NN=N[N-]3)CC2(C)C1	REAL250004686456	1	42	0.0	-58.47	318.05	4.25	-54.22
C[NH+](C)CC1(O)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004686469	0	42	0.0	-62.16	312.37	2.28	-59.88
C[NH+](C)CC1(O)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004686469	1	42	0.0	-62.15	312.43	2.29	-59.86
CN(CC(=O)N1CC[NH+](C)CC1)C(=O)CCC1=N[N-]N=N1	REAL250004686470	1	42	0.0	-73.57	332.15	3.48	-70.09
CN(CC(=O)N1CC[NH+](C)CC1)C(=O)CCC1=NN=N[N-]1	REAL250004686470	1	42	0.0	-73.54	332.20	3.50	-70.04
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CC(C)[NH+]1CCC(CCNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004686473	0	47	0.0	-60.76	349.55	4.43	-56.33
CC(C)[NH+]1CCC(CCNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004686473	1	47	0.0	-60.74	349.60	4.44	-56.30
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NC(=O)C[NH+]1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004686502	1	39	0.0	-66.15	311.87	-0.89	-67.04
CC[NH+](CC)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686737	0	38	0.0	-46.23	293.24	4.99	-41.24
CC(C)[N@H+](C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686743	0	38	0.0	-46.01	295.14	5.07	-40.94
CC(C)[N@@H+](C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686743	1	38	0.0	-44.84	296.16	5.09	-39.75
CC(C)(C)[NH2+]CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686752	0	38	0.0	-46.54	300.71	3.63	-42.91
C[NH+](C)CCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686781	0	41	0.0	-57.66	327.08	6.04	-51.62
C[NH+](C)CCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686781	1	41	0.0	-57.62	327.13	6.03	-51.59
CCC[N@H+](C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686787	0	38	0.0	-48.30	299.95	5.29	-43.01
CCC[N@@H+](C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686787	1	38	0.0	-47.24	300.97	5.32	-41.92
C[N@@H+]1CCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686821	1	36	0.0	-48.70	281.77	4.42	-44.28
C[N@H+]1CCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686821	1	36	0.0	-43.79	281.69	4.44	-39.35
C[NH+]1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004686841	0	39	0.0	-56.27	306.10	5.55	-50.72
C[NH+]1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004686841	1	39	0.0	-56.24	306.05	5.54	-50.70
C[N@@H+]1CCOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004686852	1	37	0.0	-41.68	290.67	4.06	-37.62
C[N@H+]1CCOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004686852	1	37	0.0	-41.73	290.67	4.05	-37.68
C[N@@H+]1CCCC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686871	1	39	0.0	-43.35	303.45	5.49	-37.86
C[N@H+]1CCCC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686871	1	39	0.0	-50.66	293.13	5.28	-45.38
O=C(C[NH+]1CCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686954	1	36	0.0	-46.82	285.70	4.93	-41.89
CC[N@H+](CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004686966	1	39	0.0	-43.64	310.34	5.94	-37.70
CC[N@@H+](CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004686966	1	39	0.0	-45.10	308.02	5.87	-39.23
CCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)[NH+](C)C	REAL250004686977	0	38	0.0	-47.79	292.18	4.91	-42.88
C=C(C[NH+](C)C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687064	0	36	0.0	-40.52	292.62	5.04	-35.48
C=C(C[NH+](C)C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687064	1	36	0.0	-40.56	292.65	5.05	-35.51
CC1=[NH+]C=CN1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687192	1	34	0.0	-46.32	290.16	5.49	-40.83
C[N@H+](CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC1	REAL250004687297	0	39	0.0	-46.75	306.84	5.86	-40.89
C[N@@H+](CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC1	REAL250004687297	1	39	0.0	-45.13	307.97	5.89	-39.24
C[C@@H]1[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC[N@@H+]1C	REAL250004687351	0	39	0.0	-49.77	299.31	5.13	-44.64
C[C@@H]1[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC[N@H+]1C	REAL250004687351	1	39	0.0	-50.29	304.32	5.17	-45.12
C[C@@H]1[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC[N@@H+]1C	REAL250004687351	1	39	0.0	-49.77	299.27	5.13	-44.64
C[C@@H]1[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC[N@H+]1C	REAL250004687351	1	39	0.0	-50.21	304.28	5.17	-45.04
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C12CC[N@H+](C1)CCC2	REAL250004687374	0	40	0.0	-54.16	303.40	5.10	-49.06
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C12CC[N@@H+](C1)CCC2	REAL250004687374	1	40	0.0	-55.96	303.69	5.11	-50.85
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C12CC[N@H+](C1)CCC2	REAL250004687374	1	40	0.0	-54.18	303.35	5.10	-49.08
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C12CC[N@@H+](C1)CCC2	REAL250004687374	1	40	0.0	-55.38	302.70	5.07	-50.31
C[NH+](C)CC1(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687400	0	39	0.0	-47.72	311.23	5.83	-41.89
C[NH+](C)CC1(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687400	1	39	0.0	-47.75	311.28	5.84	-41.91
C[N@@H+]1CCC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687412	1	36	0.0	-45.90	287.64	4.93	-40.97
C[N@H+]1CCC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687412	1	36	0.0	-43.92	281.14	4.44	-39.48
C[N@@H+]1CCC[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687413	1	36	0.0	-48.72	281.64	4.44	-44.28
C[N@H+]1CCC[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687413	1	36	0.0	-47.40	287.05	4.95	-42.45
C[C@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)[NH+](C)C	REAL250004687414	1	35	0.0	-46.39	279.05	4.36	-42.03
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C12CC[NH+](CC1)C2	REAL250004687416	0	37	0.0	-54.88	292.26	4.41	-50.47
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C12CC[NH+](CC1)C2	REAL250004687416	1	37	0.0	-54.86	292.22	4.41	-50.45
CC1=C[NH+]=CN1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687427	1	34	0.0	-48.34	290.51	6.22	-42.12
C[C@@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)[NH+](C)C	REAL250004687440	1	35	0.0	-45.63	279.75	4.32	-41.31
C=C(CC[NH+](C)C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687449	0	39	0.0	-41.77	313.50	5.81	-35.96
C=C(CC[NH+](C)C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687449	1	39	0.0	-41.71	313.53	5.83	-35.88
C[NH+]1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687465	0	39	0.0	-56.27	306.10	5.55	-50.72
C[NH+]1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687465	1	39	0.0	-56.24	306.05	5.54	-50.70
CC[C@@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)[NH+](C)C	REAL250004687469	0	38	0.0	-45.60	292.17	4.91	-40.69
CC[C@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)[NH+](C)C	REAL250004687470	0	38	0.0	-48.10	291.62	4.90	-43.20
C[N@@H+]1CCCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687498	1	39	0.0	-48.03	293.58	5.28	-42.75
C[N@H+]1CCCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687498	1	39	0.0	-50.71	292.97	5.29	-45.42
CC[N@@H+]1CCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687529	1	36	0.0	-46.46	285.92	4.52	-41.94
CC[N@H+]1CCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687529	1	36	0.0	-46.69	293.37	4.87	-41.82
CC(CC[NH+](C)C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687533	0	41	0.0	-58.13	320.52	5.74	-52.39
CC(CC[NH+](C)C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687533	1	41	0.0	-58.13	320.56	5.74	-52.39
CC(C)(C)[NH2+]CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687575	0	41	0.0	-52.92	322.22	4.20	-48.72
CC(C)(C)[NH2+]CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687575	1	41	0.0	-52.99	322.27	4.21	-48.78
C[NH+](C)CC(O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687591	0	39	0.0	-57.55	314.28	2.85	-54.70
C[NH+](C)CC(O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687591	1	39	0.0	-57.60	314.34	2.86	-54.74
CC(C[NH+](C)C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687592	0	38	0.0	-48.05	298.74	5.23	-42.82
CC(C[NH+](C)C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687592	1	38	0.0	-48.10	298.81	5.23	-42.87
C[NH+](C)CC=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687593	0	36	0.0	-58.48	297.66	5.11	-53.37
C[NH+](C)CC=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687593	1	36	0.0	-58.49	297.71	5.11	-53.38
C=CCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)[NH+](C)C	REAL250004687628	0	39	0.0	-46.16	307.87	5.55	-40.61
C[N@@H+]1CCCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687633	0	39	0.0	-50.37	299.92	5.71	-44.66
C[N@H+]1CCCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687633	1	39	0.0	-52.99	306.15	5.50	-47.49
C[N@@H+]1CCCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687633	1	39	0.0	-50.27	299.88	5.70	-44.57
C[N@H+]1CCCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687633	1	39	0.0	-53.01	306.10	5.49	-47.52
C[N@H+]1CC=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687647	0	40	0.0	-57.21	320.89	6.22	-50.99
C[N@@H+]1CC=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687647	1	40	0.0	-56.30	320.89	6.21	-50.09
C[NH+](C)[C@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687883	0	39	0.0	-52.07	311.25	5.63	-46.44
C[NH+](C)[C@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687883	1	39	0.0	-52.04	311.29	5.63	-46.41
C[NH+](C)C1(C)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004687902	0	41	0.0	-61.93	293.96	3.82	-58.11
C[NH+](C)C1(C)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004687902	1	41	0.0	-61.92	294.01	3.83	-58.09
O=C(CCC1=N[N-]N=N1)NCC[N@H+]1CC[C@H](O)C1	REAL250004687913	0	36	0.0	-62.28	292.04	-1.23	-63.51
O=C(CCC1=N[N-]N=N1)NCC[N@@H+]1CC[C@H](O)C1	REAL250004687913	1	36	0.0	-62.46	292.53	-1.22	-63.68
O=C(CCC1=NN=N[N-]1)NCC[N@H+]1CC[C@H](O)C1	REAL250004687913	1	36	0.0	-62.26	292.10	-1.21	-63.47
O=C(CCC1=NN=N[N-]1)NCC[N@@H+]1CC[C@H](O)C1	REAL250004687913	1	36	0.0	-62.45	292.59	-1.20	-63.65
CC1([NH+]2CCCC2)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004687930	0	45	0.0	-59.39	320.85	4.97	-54.42
CC1([NH+]2CCCC2)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004687930	1	45	0.0	-59.42	320.91	4.98	-54.44
CCC1([NH+](C)C)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004687934	0	44	0.0	-62.38	302.22	4.35	-58.03
CCC1([NH+](C)C)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004687934	1	44	0.0	-62.40	302.28	4.37	-58.03
O=C(CCC1=N[N-]N=N1)NCC1CC[N@@H+]1C1CCCC1	REAL250004687949	0	42	0.0	-59.68	322.75	3.60	-56.08
O=C(CCC1=N[N-]N=N1)NCC1CC[N@H+]1C1CCCC1	REAL250004687949	1	42	0.0	-60.52	325.44	3.84	-56.68
O=C(CCC1=NN=N[N-]1)NCC1CC[N@@H+]1C1CCCC1	REAL250004687949	1	42	0.0	-59.69	322.81	3.61	-56.08
O=C(CCC1=NN=N[N-]1)NCC1CC[N@H+]1C1CCCC1	REAL250004687949	1	42	0.0	-60.55	325.50	3.85	-56.70
O=C(CCC1=N[N-]N=N1)NCC[N@H+]1CC[C@@H](O)C1	REAL250004687962	0	36	0.0	-62.81	292.72	-1.23	-64.04
O=C(CCC1=N[N-]N=N1)NCC[N@@H+]1CC[C@@H](O)C1	REAL250004687962	1	36	0.0	-62.25	292.02	-1.22	-63.47
O=C(CCC1=NN=N[N-]1)NCC[N@H+]1CC[C@@H](O)C1	REAL250004687962	1	36	0.0	-62.83	292.77	-1.22	-64.05
O=C(CCC1=NN=N[N-]1)NCC[N@@H+]1CC[C@@H](O)C1	REAL250004687962	1	36	0.0	-62.27	292.07	-1.20	-63.47
C[NH+]1CCC2(CCN(C(=O)CCC3=N[N-]N=N3)CC2)CC1	REAL250004687975	0	45	0.0	-66.70	323.56	5.16	-61.54
C[NH+]1CCC2(CCN(C(=O)CCC3=NN=N[N-]3)CC2)CC1	REAL250004687975	1	45	0.0	-66.73	323.61	5.17	-61.56
CC(C)(O)C[N@@H+]1CC[C@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004687980	0	42	0.0	-64.08	323.05	0.89	-63.19
CC(C)(O)C[N@H+]1CC[C@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004687980	1	42	0.0	-63.25	325.76	0.74	-62.51
CC(C)(O)C[N@@H+]1CC[C@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004687980	1	42	0.0	-64.11	323.11	0.90	-63.21
CC(C)(O)C[N@H+]1CC[C@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004687980	1	42	0.0	-63.33	325.81	0.76	-62.57
C[NH+]1CC2CCC(C1)N2C(=O)CCC1=N[N-]N=N1	REAL250004687997	0	36	0.0	-63.50	276.80	4.05	-59.45
C[NH+]1CC2CCC(C1)N2C(=O)CCC1=NN=N[N-]1	REAL250004687997	1	36	0.0	-63.49	276.86	4.06	-59.43
CC(C)(C)[N@@H+]1CCC1C(=O)NNC(=O)CCC1=NN=N[N-]1	REAL250004688018	1	42	0.0	-58.97	332.66	1.64	-57.33
CC(C)(C)[N@H+]1CCC1C(=O)NNC(=O)CCC1=NN=N[N-]1	REAL250004688018	1	42	0.0	-59.39	316.45	1.01	-58.38
O=C(CCC1=NN=N[N-]1)NCC1(CO)COCC[NH2+]1	REAL250004688069	1	37	0.0	-67.28	291.02	-4.07	-71.35
C[N@@H+]1CCC2CN(C(=O)CCC3=N[N-]N=N3)CCC21	REAL250004688090	0	39	0.0	-62.75	297.41	4.12	-58.63
C[N@H+]1CCC2CN(C(=O)CCC3=N[N-]N=N3)CCC21	REAL250004688090	1	39	0.0	-63.45	292.82	3.85	-59.60
C[N@@H+]1CCC2CN(C(=O)CCC3=NN=N[N-]3)CCC21	REAL250004688090	1	39	0.0	-62.74	297.46	4.13	-58.61
C[N@H+]1CCC2CN(C(=O)CCC3=NN=N[N-]3)CCC21	REAL250004688090	1	39	0.0	-63.42	292.88	3.86	-59.56
CC(C)[C@H]1CN(C(=O)CCC2=N[N-]N=N2)CC[N@@H+]1C	REAL250004688099	0	41	0.0	-60.32	302.48	4.33	-55.99
CC(C)[C@H]1CN(C(=O)CCC2=N[N-]N=N2)CC[N@H+]1C	REAL250004688099	1	41	0.0	-60.40	299.66	4.02	-56.38
CC(C)[C@H]1CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+]1C	REAL250004688099	1	41	0.0	-60.34	302.53	4.34	-56.00
CC(C)[C@H]1CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+]1C	REAL250004688099	1	41	0.0	-60.42	299.72	4.04	-56.38
C[NH+](C)C1(C)CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004688110	0	44	0.0	-61.52	313.92	3.79	-57.73
C[NH+](C)C1(C)CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004688110	1	44	0.0	-61.54	313.98	3.81	-57.73
CC[NH+](CC)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688451	0	41	0.0	-59.28	301.92	4.23	-55.05
CC(C)[N@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688457	0	41	0.0	-58.57	304.71	4.36	-54.21
CC(C)[N@@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688457	1	41	0.0	-58.01	304.74	4.37	-53.64
CC(C)(C)[NH2+]CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004688469	0	41	0.0	-59.62	309.18	2.86	-56.76
CC(C)(C)[NH2+]CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688469	1	41	0.0	-59.66	309.24	2.88	-56.78
O=C(CC[NH+]1CCOCC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688473	1	43	0.0	-66.18	325.60	3.24	-62.94
C[NH+](C)CCCCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004688523	0	44	0.0	-65.83	335.64	5.33	-60.50
C[NH+](C)CCCCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688523	1	44	0.0	-65.85	335.70	5.35	-60.50
CC(C)C(C(=O)N1CCC(C2=NN=N[N-]2)CC1)[NH+](C)C	REAL250004688525	0	44	0.0	-60.70	308.94	4.83	-55.87
CCC[N@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688531	0	41	0.0	-60.88	309.52	4.57	-56.31
CCC[N@@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688531	1	41	0.0	-60.87	309.52	4.57	-56.30
C[N@@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688559	0	42	0.0	-55.50	310.63	4.75	-50.75
C[N@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688559	1	42	0.0	-57.68	310.56	4.74	-52.94
CC[N@@H+]1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004688567	1	43	0.0	-70.57	320.97	4.06	-66.51
CC[N@H+]1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004688567	1	43	0.0	-70.57	320.97	4.07	-66.50
C[N@@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688584	0	39	0.0	-61.10	289.28	3.68	-57.42
C[N@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688584	1	39	0.0	-58.48	292.09	4.00	-54.48
CC1CCC(C)[NH+]1CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688602	0	45	0.0	-56.67	327.37	5.17	-51.50
C[NH+]1CCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004688613	0	42	0.0	-66.26	314.62	4.72	-61.54
C[NH+]1CCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004688613	1	42	0.0	-66.30	314.68	4.74	-61.56
CCC(C(=O)N1CCC(C2=N[N-]N=N2)CC1)[NH+](CC)CC	REAL250004688619	0	47	0.0	-55.17	331.30	5.61	-49.56
CCC(C(=O)N1CCC(C2=NN=N[N-]2)CC1)[NH+](CC)CC	REAL250004688619	1	47	0.0	-55.17	331.35	5.63	-49.54
C[N@@H+]1CCCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688652	0	42	0.0	-58.63	310.08	4.72	-53.91
C[N@H+]1CCCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688652	1	42	0.0	-62.46	302.97	4.40	-58.06
C[NH+](C)C1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CCC1	REAL250004688696	0	42	0.0	-55.80	293.83	4.13	-51.67
CC1CC[NH+](CC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004688701	0	45	0.0	-60.92	332.90	5.65	-55.27
CC(C)[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)CC1)[NH+](C)C	REAL250004688716	0	44	0.0	-60.68	309.17	4.85	-55.83
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CC[N@H+](CC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CC1	REAL250004688787	0	42	0.0	-57.09	318.88	5.18	-51.91
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CCCC(C(=O)N1CCC(C2=NN=N[N-]2)CC1)[NH+](C)C	REAL250004688804	0	44	0.0	-61.46	321.32	4.96	-56.50
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C[NH+]1CCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004688817	0	45	0.0	-65.14	318.59	4.65	-60.49
C[NH+]1CCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004688817	1	45	0.0	-65.18	318.65	4.66	-60.52
CCC(C)(C)[NH2+]C(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004688821	0	47	0.0	-55.60	333.07	3.52	-52.08
CCC(C)(C)[NH2+]C(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688821	1	47	0.0	-55.58	333.12	3.54	-52.04
C=C(C[NH+](C)C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004688944	0	39	0.0	-64.76	291.66	3.93	-60.83
C=C(C[NH+](C)C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688944	1	39	0.0	-64.72	291.72	3.94	-60.78
O=C(N1CCC(C2=NN=N[N-]2)CC1)C12CCC[NH+]1CCC2	REAL250004689043	0	43	0.0	-61.18	301.39	4.62	-56.56
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CC1=[NH+]C=CN1CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689141	1	37	0.0	-58.43	298.63	4.71	-53.72
CC1=[NH+]C=CN1CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689141	1	37	0.0	-58.42	298.68	4.73	-53.69
C[NH+](C)C1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689145	0	39	0.0	-57.72	289.34	3.61	-54.11
C[N@H+](CC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CCC1	REAL250004689287	0	42	0.0	-58.77	316.42	5.15	-53.62
C[N@@H+](CC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CCC1	REAL250004689287	1	42	0.0	-58.40	316.53	5.14	-53.26
CC[C@@H]1[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC[N@@H+]1C	REAL250004689366	0	45	0.0	-65.07	323.29	4.68	-60.39
CC[C@@H]1[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC[N@H+]1C	REAL250004689366	1	45	0.0	-64.53	329.54	5.03	-59.50
CC[C@@H]1[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC[N@@H+]1C	REAL250004689366	1	45	0.0	-65.06	323.35	4.69	-60.37
CC[C@@H]1[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC[N@H+]1C	REAL250004689366	1	45	0.0	-64.54	329.60	5.05	-59.49
C[C@@H]1[C@H](C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC[N@@H+]1C	REAL250004689374	0	42	0.0	-66.21	305.58	4.66	-61.55
C[C@@H]1[C@H](C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC[N@H+]1C	REAL250004689374	1	42	0.0	-65.32	312.18	4.37	-60.95
C[C@@H]1[C@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC[N@@H+]1C	REAL250004689374	1	42	0.0	-66.26	305.64	4.67	-61.59
C[C@@H]1[C@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC[N@H+]1C	REAL250004689374	1	42	0.0	-65.35	312.23	4.39	-60.96
CC(C)(C)[N@@H+]1CCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689393	0	45	0.0	-59.34	310.23	4.24	-55.10
CC(C)(C)[N@H+]1CCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689393	1	45	0.0	-56.07	311.68	4.09	-51.98
O=C(N1CCC(C2=N[N-]N=N2)CC1)C12CC[N@H+](C1)CCC2	REAL250004689408	0	43	0.0	-69.53	301.98	3.91	-65.62
O=C(N1CCC(C2=N[N-]N=N2)CC1)C12CC[N@@H+](C1)CCC2	REAL250004689408	1	43	0.0	-62.37	304.25	4.04	-58.33
O=C(N1CCC(C2=NN=N[N-]2)CC1)C12CC[N@H+](C1)CCC2	REAL250004689408	1	43	0.0	-69.54	302.04	3.93	-65.61
O=C(N1CCC(C2=NN=N[N-]2)CC1)C12CC[N@@H+](C1)CCC2	REAL250004689408	1	43	0.0	-62.39	304.31	4.06	-58.33
C[NH+](C)CC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689452	0	42	0.0	-54.13	317.87	4.69	-49.44
C[NH+](C)CC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689452	1	42	0.0	-54.12	317.93	4.70	-49.42
C[N@@H+]1CCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689469	0	39	0.0	-56.78	292.82	3.96	-52.82
C[N@H+]1CCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689469	1	39	0.0	-57.42	289.02	3.69	-53.73
C[N@@H+]1CCC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689470	0	39	0.0	-56.10	288.73	3.71	-52.39
C[N@H+]1CCC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689470	1	39	0.0	-58.43	292.24	4.00	-54.43
C[C@H](C(=O)N1CCC(C2=NN=N[N-]2)CC1)[NH+](C)C	REAL250004689471	0	38	0.0	-57.27	285.64	3.47	-53.80
O=C(N1CCC(C2=N[N-]N=N2)CC1)C12CC[NH+](CC1)C2	REAL250004689474	0	40	0.0	-65.17	294.49	3.42	-61.75
O=C(N1CCC(C2=NN=N[N-]2)CC1)C12CC[NH+](CC1)C2	REAL250004689474	1	40	0.0	-65.21	294.55	3.44	-61.77
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689479	0	43	0.0	-64.20	303.71	0.74	-63.46
C[N@H+]1CC(O)CC1(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689479	1	43	0.0	-57.23	306.98	0.26	-56.97
CC1=C[NH+]=CN1CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689490	1	37	0.0	-59.41	300.08	5.51	-53.90
CC1=C[NH+]=CN1CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689490	1	37	0.0	-59.37	300.02	5.50	-53.87
C[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)CC1)[NH+](C)C	REAL250004689510	0	38	0.0	-58.35	286.37	3.53	-54.82
CC1C[N@H+](C)CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)O1	REAL250004689513	1	43	0.0	-73.18	324.35	4.14	-69.04
CC1C[N@@H+](C)CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)O1	REAL250004689513	1	43	0.0	-73.68	317.12	3.72	-69.96
C[N@@H+]1CCCC1CCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689514	0	45	0.0	-63.29	333.85	5.54	-57.75
C[N@H+]1CCCC1CCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689514	1	45	0.0	-63.11	332.25	5.22	-57.89
C[N@@H+]1CCCC1CCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689514	1	45	0.0	-63.32	333.91	5.56	-57.76
C[N@H+]1CCCC1CCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689514	1	45	0.0	-63.15	332.31	5.24	-57.91
C[N@H+](CC(=O)N1CCC(C2=N[N-]N=N2)CC1)CC(C)(C)C	REAL250004689520	0	47	0.0	-60.54	338.07	5.54	-55.00
C[N@@H+](CC(=O)N1CCC(C2=N[N-]N=N2)CC1)CC(C)(C)C	REAL250004689520	1	47	0.0	-60.03	340.02	5.69	-54.34
C[N@H+](CC(=O)N1CCC(C2=NN=N[N-]2)CC1)CC(C)(C)C	REAL250004689520	1	47	0.0	-60.54	338.13	5.55	-54.99
C[N@@H+](CC(=O)N1CCC(C2=NN=N[N-]2)CC1)CC(C)(C)C	REAL250004689520	1	47	0.0	-60.01	340.07	5.71	-54.30
C=C(CC[NH+](C)C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689524	0	42	0.0	-68.32	312.74	4.27	-64.05
C=C(CC[NH+](C)C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689524	1	42	0.0	-68.36	312.80	4.28	-64.08
C[NH+]1CCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689552	0	42	0.0	-66.26	314.62	4.72	-61.54
C[NH+]1CCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689552	1	42	0.0	-66.30	314.68	4.74	-61.56
CC[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)CC1)[NH+](C)C	REAL250004689558	0	41	0.0	-58.44	299.99	4.12	-54.32
CC[C@H](C(=O)N1CCC(C2=NN=N[N-]2)CC1)[NH+](C)C	REAL250004689559	0	41	0.0	-56.04	298.12	4.11	-51.93
C[N@@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689617	0	42	0.0	-55.50	310.63	4.75	-50.75
C[N@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689617	1	42	0.0	-57.68	310.56	4.74	-52.94
CC[N@@H+]1CCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689668	1	39	0.0	-59.16	292.06	3.70	-55.46
CC[N@H+]1CCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689668	1	39	0.0	-57.44	293.30	3.80	-53.64
O=C(CC[N@H+]1CCC(F)C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689672	0	42	0.0	-66.15	325.00	5.03	-61.12
O=C(CC[N@@H+]1CCC(F)C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689672	1	42	0.0	-65.28	324.61	4.99	-60.29
O=C(CC[N@H+]1CCC(F)C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689672	1	42	0.0	-66.18	325.05	5.04	-61.14
O=C(CC[N@@H+]1CCC(F)C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689672	1	42	0.0	-65.29	324.67	5.01	-60.28
CC(CC[NH+](C)C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689675	0	44	0.0	-63.03	329.60	4.87	-58.16
CC(CC[NH+](C)C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689675	1	44	0.0	-63.03	329.66	4.88	-58.15
C[NH+](C)C1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CCCC1	REAL250004689728	0	45	0.0	-60.25	304.98	4.57	-55.68
C[NH+](C)C1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CCCC1	REAL250004689728	1	45	0.0	-60.29	305.04	4.59	-55.70
CC(C)[N@@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689742	0	45	0.0	-55.51	317.26	5.38	-50.13
CC(C)[N@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689742	1	45	0.0	-55.90	325.71	5.08	-50.82
CC(C)(C)[NH2+]CCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689748	0	44	0.0	-65.66	330.74	3.48	-62.18
CC(C)(C)[NH2+]CCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689748	1	44	0.0	-65.65	330.80	3.50	-62.15
C[NH+](C)CC(O)CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689773	0	42	0.0	-68.16	322.89	2.22	-65.94
C[NH+](C)CC(O)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689773	1	42	0.0	-68.18	322.94	2.24	-65.94
CC(C[NH+](C)C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689774	0	41	0.0	-61.97	308.27	4.26	-57.71
CC(C[NH+](C)C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689774	1	41	0.0	-61.97	308.33	4.28	-57.69
C[NH+](C)CC=CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689776	0	39	0.0	-67.18	306.42	4.42	-62.76
C[NH+](C)CC=CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689776	1	39	0.0	-67.19	306.48	4.43	-62.76
C=CCC(C(=O)N1CCC(C2=NN=N[N-]2)CC1)[NH+](C)C	REAL250004689824	0	42	0.0	-60.53	313.81	4.72	-55.81
C[N@@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004689832	0	42	0.0	-61.53	313.39	4.63	-56.90
C[N@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004689832	1	42	0.0	-57.06	305.34	4.77	-52.29
C[N@@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004689832	1	42	0.0	-61.55	313.45	4.64	-56.91
C[N@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004689832	1	42	0.0	-57.11	305.39	4.79	-52.32
C[N@H+]1CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689854	0	43	0.0	-62.75	329.39	5.51	-57.24
C[N@@H+]1CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689854	1	43	0.0	-61.28	329.44	5.51	-55.77
C[N@H+]1CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689854	1	43	0.0	-62.73	329.44	5.52	-57.21
C[N@@H+]1CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689854	1	43	0.0	-61.33	329.50	5.53	-55.80
C[NH+](C)CCSCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690022	0	42	0.0	-68.27	337.17	5.18	-63.09
C[NH+](C)CCSCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690022	1	42	0.0	-68.32	337.23	5.20	-63.12
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690241	0	42	0.0	-61.15	319.19	4.87	-56.28
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690241	1	42	0.0	-61.16	319.25	4.88	-56.28
CC[N@@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690261	0	45	0.0	-56.51	323.04	5.43	-51.08
CC[N@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690261	1	45	0.0	-63.80	332.52	5.38	-58.42
CC[N@@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690261	1	45	0.0	-56.51	323.04	5.43	-51.08
CC[N@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690261	1	45	0.0	-63.80	332.52	5.38	-58.42
CC1=CC(NNC(=O)CCC2=N[N-]N=N2)=NC(N)=[NH+]1	REAL250004690267	0	32	0.0	-53.93	280.52	1.75	-52.18
O=C(CCC1=N[N-]N=N1)N1CCN(C2=CC=NN=C2)CC1	REAL250004690274	0	37	0.0	-61.87	297.37	1.10	-60.77
O=C(CCC1=NN=N[N-]1)N1CCN(C2=CC=[NH+]N=C2)CC1	REAL250004690274	1	37	0.0	-61.87	297.37	1.10	-60.77
O=C(CCC1=N[N-]N=N1)NC12CC[N@H+](C1)CCC2	REAL250004690275	0	36	0.0	-59.03	270.85	1.75	-57.28
O=C(CCC1=N[N-]N=N1)NC12CC[N@@H+](C1)CCC2	REAL250004690275	1	36	0.0	-64.65	271.39	1.75	-62.90
O=C(CCC1=NN=N[N-]1)NC12CC[N@H+](C1)CCC2	REAL250004690275	1	36	0.0	-59.03	270.85	1.75	-57.28
O=C(CCC1=NN=N[N-]1)NC12CC[N@@H+](C1)CCC2	REAL250004690275	1	36	0.0	-64.65	271.39	1.75	-62.90
C[NH+](C)CC1(O)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004690280	0	39	0.0	-65.48	306.04	1.11	-64.37
C[NH+](C)CC1(O)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004690280	1	39	0.0	-65.46	306.10	1.12	-64.34
CN1CCN(C(=O)CCC2=N[N-]N=N2)CC2=CC=CN=C21	REAL250004690300	0	38	0.0	-52.77	300.52	3.57	-49.20
CN1CCN(C(=O)CCC2=NN=N[N-]2)CC2=CC=C[NH+]=C21	REAL250004690300	1	38	0.0	-52.77	300.52	3.57	-49.20
O=C(CCCC[NH+]1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690751	0	45	0.0	-66.66	346.02	5.71	-60.95
O=C(CCCC[NH+]1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690751	1	45	0.0	-66.70	346.10	5.72	-60.98
CC[NH+](CC)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690769	0	38	0.0	-59.79	287.96	3.56	-56.23
C#CC[NH+]1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004690776	0	41	0.0	-69.87	325.80	5.21	-64.66
CCC[N@@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690777	0	45	0.0	-56.76	336.35	5.41	-51.35
CCC[N@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690777	1	45	0.0	-59.02	328.00	5.13	-53.89
CC(C)[N@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690780	0	38	0.0	-59.04	290.78	3.69	-55.35
CC(C)[N@@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690780	1	38	0.0	-58.94	290.80	3.68	-55.26
CC(C)(C)[NH2+]CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690803	0	38	0.0	-60.15	295.25	2.19	-57.96
CC(C)(C)[NH2+]CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690803	1	38	0.0	-60.15	295.33	2.20	-57.95
O=C(CC[NH+]1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690808	1	40	0.0	-67.69	311.65	2.53	-65.16
CC1=[NH+]C=CN1CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690833	1	40	0.0	-62.70	327.27	5.41	-57.29
CC1=[NH+]C=CN1CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690833	1	40	0.0	-62.72	327.35	5.42	-57.30
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+]1C(C)CCC1C	REAL250004690837	0	45	0.0	-55.73	324.46	4.92	-50.81
C[NH+](C)CCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690877	0	41	0.0	-67.88	321.67	4.63	-63.25
C[NH+](C)CCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690877	1	41	0.0	-67.88	321.74	4.65	-63.23
CCCCCC[N@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690879	0	47	0.0	-62.82	360.10	6.25	-56.57
CCCCCC[N@@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690879	1	47	0.0	-62.78	360.09	6.25	-56.53
CC(C)C(C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004690882	0	41	0.0	-61.46	300.32	4.14	-57.32
CCC[N@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690891	0	38	0.0	-61.81	295.61	3.91	-57.90
CCC[N@@H+](C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690891	1	38	0.0	-61.76	295.59	3.91	-57.85
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1CC[NH+](C)CC1	REAL250004690899	1	44	0.0	-56.31	322.18	1.95	-54.36
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+]1CCCCCC1	REAL250004690928	0	45	0.0	-47.05	323.20	4.88	-42.17
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)[NH+]1CCCCCC1	REAL250004690928	1	45	0.0	-47.08	323.12	4.86	-42.22
C[N@@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690931	0	39	0.0	-57.96	297.01	4.04	-53.92
C[N@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690931	1	39	0.0	-56.78	295.75	3.98	-52.80
CC[N@@H+]1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004690947	1	40	0.0	-72.15	307.15	3.45	-68.70
CC[N@H+]1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004690947	1	40	0.0	-72.04	306.48	3.40	-68.64
C[N@@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690980	0	36	0.0	-58.97	276.67	3.26	-55.71
C[N@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690980	1	36	0.0	-59.09	278.49	3.34	-55.75
CC1CCC(C)[NH+]1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691003	0	42	0.0	-57.78	313.53	4.50	-53.28
C[NH+]1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691021	0	39	0.0	-56.48	299.75	3.99	-52.49
C[NH+]1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691021	1	39	0.0	-56.46	299.83	4.00	-52.46
CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)[NH+](CC)CC	REAL250004691027	0	44	0.0	-58.46	317.74	4.93	-53.53
CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+](CC)CC	REAL250004691027	1	44	0.0	-58.51	317.81	4.94	-53.57
C[N@@H+]1CCCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691070	0	39	0.0	-57.98	295.79	3.97	-54.01
C[N@H+]1CCCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691070	1	39	0.0	-60.49	288.69	3.73	-56.76
C[NH+](C)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691133	0	39	0.0	-62.94	283.17	3.43	-59.51
CC1CC[NH+](CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691139	0	42	0.0	-61.85	318.94	4.97	-56.88
CC(C)[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004691158	0	41	0.0	-61.06	298.17	4.18	-56.88
O=C(C[NH+]1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691236	0	36	0.0	-60.86	280.54	3.60	-57.26
CC(C[NH+]1CCOCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691238	0	43	0.0	-65.69	323.89	2.97	-62.72
CC(C[NH+]1CCOCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691238	1	43	0.0	-65.76	323.97	2.98	-62.78
C[N@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCSC1	REAL250004691254	0	40	0.0	-66.61	315.86	4.73	-61.88
C[N@@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCSC1	REAL250004691254	1	40	0.0	-65.50	315.65	4.74	-60.76
CC[N@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004691272	0	39	0.0	-57.56	304.98	4.51	-53.05
CC[N@@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004691272	1	39	0.0	-60.21	297.72	4.39	-55.82
CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004691293	0	38	0.0	-60.92	286.75	3.59	-57.33
CCCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004691298	0	41	0.0	-61.46	306.60	4.25	-57.21
O=C(C1=CC2=C[NH+]=CN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691305	1	34	0.0	-69.12	291.02	5.90	-63.22
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+]1CCSCC1	REAL250004691306	1	40	0.0	-60.94	314.23	4.41	-56.53
C[NH+]1CCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691319	0	42	0.0	-61.59	302.92	3.96	-57.63
C[NH+]1CCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691319	1	42	0.0	-61.64	303.00	3.98	-57.66
CCC(C)(C)[NH2+]C(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691323	0	44	0.0	-57.43	321.08	2.90	-54.53
CCC(C)(C)[NH2+]C(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691323	1	44	0.0	-57.44	321.15	2.92	-54.52
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CC2=C[NH+]=CN21	REAL250004691345	1	37	0.0	-64.64	308.10	6.07	-58.57
C=C(C[NH+](C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691499	0	36	0.0	-61.14	292.69	3.42	-57.72
C=C(C[NH+](C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691499	1	36	0.0	-61.13	292.77	3.44	-57.69
O=C(C1CC[NH+](C2CC2)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691622	0	43	0.0	-53.36	324.58	5.20	-48.16
O=C(C1CC[NH+](C2CC2)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691622	1	43	0.0	-53.40	324.65	5.21	-48.19
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCC[NH+]1CCC2	REAL250004691627	0	40	0.0	-57.27	292.53	3.86	-53.41
O=C(C1CCC[N@@H+]1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691688	0	40	0.0	-55.75	308.41	4.70	-51.05
O=C(C1CCC[N@H+]1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691688	1	40	0.0	-58.85	305.61	4.30	-54.55
CC(C)[N@@H+]1CCOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691711	1	43	0.0	-69.56	323.21	3.90	-65.66
CC(C)[N@H+]1CCOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691711	1	43	0.0	-52.41	323.27	3.87	-48.54
CC(C)[N@@H+]1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691711	1	43	0.0	-69.59	323.28	3.91	-65.68
CC(C)[N@H+]1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691711	1	43	0.0	-52.42	323.35	3.87	-48.55
O=C(C1=CN2C=[NH+]C=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691770	1	34	0.0	-65.80	291.04	5.88	-59.92
CC1=[NH+]C=CN1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691780	1	34	0.0	-58.96	284.69	4.06	-54.90
CC1=[NH+]C=CN1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691780	1	34	0.0	-58.94	284.76	4.07	-54.87
C[NH+](C)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691785	0	36	0.0	-63.68	277.05	3.06	-60.62
CC(C)[NH+]1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691963	0	45	0.0	-53.18	334.07	5.17	-48.01
CC(C)[NH+]1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691963	1	45	0.0	-53.13	334.15	5.19	-47.94
C[N@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004691987	0	39	0.0	-59.17	302.58	4.48	-54.69
C[N@@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004691987	1	39	0.0	-59.38	302.50	4.47	-54.91
CC[C@@H]1[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC[N@@H+]1C	REAL250004692093	0	42	0.0	-66.24	308.48	3.98	-62.26
CC[C@@H]1[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC[N@H+]1C	REAL250004692093	1	42	0.0	-63.39	312.04	4.47	-58.92
CC[C@@H]1[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC[N@@H+]1C	REAL250004692093	1	42	0.0	-66.22	308.55	3.99	-62.23
CC[C@@H]1[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC[N@H+]1C	REAL250004692093	1	42	0.0	-63.37	312.11	4.48	-58.89
C[C@@H]1[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC[N@@H+]1C	REAL250004692100	0	39	0.0	-67.91	291.84	3.42	-64.49
C[C@@H]1[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC[N@H+]1C	REAL250004692100	1	39	0.0	-64.35	296.79	4.01	-60.34
C[C@@H]1[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC[N@@H+]1C	REAL250004692100	1	39	0.0	-67.93	291.91	3.42	-64.51
C[C@@H]1[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC[N@H+]1C	REAL250004692100	1	39	0.0	-64.38	296.87	4.02	-60.36
CC(C)(C)[N@@H+]1CCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692137	0	42	0.0	-58.69	295.48	3.58	-55.11
CC(C)(C)[N@H+]1CCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692137	1	42	0.0	-58.54	317.84	4.21	-54.33
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CC[N@H+](C1)CCC2	REAL250004692154	0	40	0.0	-66.40	288.77	3.30	-63.10
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CC[N@@H+](C1)CCC2	REAL250004692154	1	40	0.0	-69.49	287.92	3.27	-66.22
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CC[N@H+](C1)CCC2	REAL250004692154	1	40	0.0	-66.40	288.84	3.31	-63.09
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CC[N@@H+](C1)CCC2	REAL250004692154	1	40	0.0	-69.57	288.00	3.27	-66.30
O=C(C1CC[N@@H+]1C1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692193	0	43	0.0	-62.54	328.49	5.40	-57.14
O=C(C1CC[N@H+]1C1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692193	1	43	0.0	-62.66	327.09	5.30	-57.36
C[NH+](C)CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692218	0	39	0.0	-61.09	303.92	4.05	-57.04
C[NH+](C)CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692218	1	39	0.0	-61.09	304.00	4.05	-57.04
CC(C)C1=[NH+]C=CN1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692247	1	40	0.0	-57.37	322.03	5.21	-52.16
O=C(C1C[NH+](C2CCOC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692248	1	41	0.0	-68.46	322.88	2.88	-65.58
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCC[NH+](CCC1)C2	REAL250004692249	0	43	0.0	-65.17	302.75	4.12	-61.05
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCC[NH+](CCC1)C2	REAL250004692249	1	43	0.0	-65.13	302.83	4.12	-61.01
C[N@@H+]1CCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692253	0	36	0.0	-58.52	277.99	3.35	-55.17
C[N@H+]1CCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692253	1	36	0.0	-60.77	275.06	2.98	-57.79
C[N@@H+]1CCC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692254	0	36	0.0	-59.63	274.98	2.96	-56.67
C[N@H+]1CCC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692254	1	36	0.0	-58.61	277.76	3.33	-55.28
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CC[NH+](CC1)C2	REAL250004692257	0	37	0.0	-67.05	279.12	2.65	-64.40
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CC[NH+](CC1)C2	REAL250004692257	1	37	0.0	-67.09	279.19	2.66	-64.43
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692264	0	40	0.0	-65.35	293.09	-0.04	-65.39
C[N@H+]1CC(O)CC1(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692264	1	40	0.0	-65.68	294.29	0.09	-65.59
O=C(C1CCC2CCCC[N@@H+]21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692265	0	43	0.0	-55.95	319.14	5.19	-50.76
O=C(C1CCC2CCCC[N@H+]21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692265	1	43	0.0	-56.23	320.19	5.21	-51.02
CC1=C[NH+]=CN1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692283	1	34	0.0	-61.28	286.13	4.83	-56.45
CC1=C[NH+]=CN1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692283	1	34	0.0	-61.30	286.05	4.82	-56.48
O=C(C1CCCC2CCC[N@@H+]21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692311	0	43	0.0	-53.69	320.76	5.16	-48.53
O=C(C1CCCC2CCC[N@H+]21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692311	1	43	0.0	-44.56	321.35	5.21	-39.35
CC1C[N@H+](C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692312	1	40	0.0	-71.46	303.54	3.49	-67.97
CC1C[N@@H+](C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692312	1	40	0.0	-73.15	310.34	3.54	-69.61
C[N@@H+]1CCCC1CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692314	0	42	0.0	-67.21	323.74	4.99	-62.22
C[N@H+]1CCCC1CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692314	1	42	0.0	-64.29	318.26	4.53	-59.76
C[N@@H+]1CCCC1CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692314	1	42	0.0	-67.24	323.82	5.00	-62.24
C[N@H+]1CCCC1CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692314	1	42	0.0	-64.28	318.33	4.56	-59.72
C[N@H+](CC(=O)N1CCC(C2=N[N-]N=N2)C1)CC(C)(C)C	REAL250004692321	0	44	0.0	-61.37	324.13	4.90	-56.47
C[N@@H+](CC(=O)N1CCC(C2=N[N-]N=N2)C1)CC(C)(C)C	REAL250004692321	1	44	0.0	-61.15	326.07	5.03	-56.12
C[N@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)CC(C)(C)C	REAL250004692321	1	44	0.0	-61.36	324.21	4.90	-56.46
C[N@@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)CC(C)(C)C	REAL250004692321	1	44	0.0	-61.17	326.15	5.04	-56.13
C=C(CC[NH+](C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692329	0	39	0.0	-64.95	314.43	4.20	-60.75
C=C(CC[NH+](C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692329	1	39	0.0	-64.94	314.50	4.22	-60.72
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+]1CCCCC1	REAL250004692362	0	45	0.0	-57.80	317.46	4.85	-52.95
C[NH+]1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692368	0	39	0.0	-56.48	299.75	3.99	-52.49
C[NH+]1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692368	1	39	0.0	-56.46	299.83	4.00	-52.46
CC[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004692374	0	38	0.0	-60.79	284.09	3.47	-57.32
CC[C@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004692376	0	38	0.0	-60.05	285.03	3.50	-56.55
CN1CC[N@H+](C)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692377	0	44	0.0	-53.92	328.01	2.55	-51.37
CN1CC[N@@H+](C)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692377	1	44	0.0	-62.33	326.81	2.40	-59.93
CN1CC[N@H+](C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692377	1	44	0.0	-53.88	328.08	2.55	-51.33
CN1CC[N@@H+](C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692377	1	44	0.0	-62.35	326.88	2.40	-59.95
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692396	1	38	0.0	-55.68	305.40	3.09	-52.59
C[N@@H+]1CCCC(O)(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692422	0	43	0.0	-63.75	323.72	2.95	-60.80
C[N@H+]1CCCC(O)(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692422	1	43	0.0	-64.48	314.01	2.79	-61.69
C[N@@H+]1CCCC(O)(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692422	1	43	0.0	-63.78	323.80	2.95	-60.83
C[N@H+]1CCCC(O)(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692422	1	43	0.0	-64.55	314.09	2.79	-61.76
C[N@@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692469	0	39	0.0	-57.96	297.01	4.04	-53.92
C[N@H+]1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692469	1	39	0.0	-56.78	295.75	3.98	-52.80
CC[N@@H+]1CCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692559	1	36	0.0	-58.76	279.64	3.08	-55.68
CC[N@H+]1CCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692559	1	36	0.0	-58.75	279.71	3.09	-55.66
O=C(CC[N@H+]1CCC(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692565	0	39	0.0	-69.92	310.49	4.32	-65.60
O=C(CC[N@@H+]1CCC(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692565	1	39	0.0	-69.62	310.89	4.31	-65.31
O=C(CC[N@H+]1CCC(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692565	1	39	0.0	-69.91	310.56	4.32	-65.59
O=C(CC[N@@H+]1CCC(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692565	1	39	0.0	-69.61	310.96	4.32	-65.29
C[NH+](C)CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692568	1	39	0.0	-71.91	317.91	4.29	-67.62
CC(C)[N@@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692569	0	45	0.0	-55.00	324.81	5.27	-49.73
CC(C)[N@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692569	1	45	0.0	-57.07	326.47	5.30	-51.77
CC(C)[N@@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692569	1	45	0.0	-55.06	324.88	5.30	-49.76
CC(C)[N@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692569	1	45	0.0	-57.11	326.54	5.32	-51.79
CCC[N@@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692570	0	45	0.0	-53.39	338.99	5.37	-48.02
CCC[N@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692570	1	45	0.0	-64.19	339.04	5.37	-58.82
CCC[N@@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692570	1	45	0.0	-53.40	339.07	5.38	-48.02
CCC[N@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692570	1	45	0.0	-64.21	339.12	5.37	-58.84
CC(CC[NH+](C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692571	0	41	0.0	-57.20	316.09	4.22	-52.98
CC(CC[NH+](C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692571	1	41	0.0	-57.22	316.17	4.24	-52.98
C[N@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)[C@@H]1CCC[C@H]1O	REAL250004692608	0	43	0.0	-56.25	327.02	1.89	-54.36
C[N@@H+](CC(=O)N1CCC(C2=NN=N[N-]2)C1)[C@@H]1CCC[C@H]1O	REAL250004692608	1	43	0.0	-58.71	326.65	1.75	-56.96
CC(C)C[N@@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692623	0	45	0.0	-58.26	335.28	5.38	-52.88
CC(C)C[N@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692623	1	45	0.0	-59.89	327.70	5.68	-54.21
O=C(C[NH+]1CCC(CO)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692624	0	43	0.0	-62.66	330.14	1.66	-61.00
CC1CN2CC[N@@H+]1CC2C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692629	0	42	0.0	-68.04	303.54	1.05	-66.99
CC1CN2CC[N@H+]1CC2C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692629	1	42	0.0	-67.13	304.93	1.11	-66.02
CC1CN2CC[N@@H+]1CC2C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692629	1	42	0.0	-68.04	303.61	1.05	-66.99
CC1CN2CC[N@H+]1CC2C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692629	1	42	0.0	-67.12	305.00	1.12	-66.00
C[NH+](C)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004692654	0	42	0.0	-57.71	290.10	3.63	-54.08
C[NH+](C)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004692654	1	42	0.0	-57.71	290.18	3.64	-54.07
CC(C)[N@@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692677	0	42	0.0	-58.06	306.14	4.75	-53.31
CC(C)[N@H+]1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692677	1	42	0.0	-58.94	306.90	4.89	-54.05
CC(C)(C)[NH2+]CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692684	0	41	0.0	-67.41	316.80	2.81	-64.60
CC(C)(C)[NH2+]CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692684	1	41	0.0	-67.44	316.87	2.82	-64.62
C[NH+]1CCC(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692695	0	43	0.0	-71.74	336.26	4.63	-67.11
C[NH+]1CCC(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692695	1	43	0.0	-71.75	336.33	4.64	-67.11
C[NH+](C)CC(O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692721	0	39	0.0	-70.45	308.79	1.55	-68.90
C[NH+](C)CC(O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692721	1	39	0.0	-70.39	308.86	1.56	-68.83
CC(C[NH+](C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692723	0	38	0.0	-54.86	294.41	3.59	-51.27
CC(C[NH+](C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692723	1	38	0.0	-54.87	294.48	3.60	-51.27
C[NH+](C)CC=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692725	0	36	0.0	-69.55	291.53	3.67	-65.88
C[NH+](C)CC=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692725	1	36	0.0	-69.56	291.60	3.68	-65.88
C=CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)[NH+](C)C	REAL250004692806	0	39	0.0	-57.01	295.77	3.82	-53.19
C[N@@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692815	0	39	0.0	-58.52	292.18	4.14	-54.38
C[N@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692815	1	39	0.0	-56.15	290.05	4.09	-52.06
C[N@@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692815	1	39	0.0	-58.53	292.25	4.14	-54.39
C[N@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692815	1	39	0.0	-56.20	290.12	4.11	-52.09
C[N@H+]1CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692845	0	40	0.0	-63.64	315.40	4.83	-58.81
C[N@@H+]1CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692845	1	40	0.0	-61.49	315.41	4.83	-56.66
C[N@H+]1CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692845	1	40	0.0	-63.64	315.48	4.83	-58.81
C[N@@H+]1CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692845	1	40	0.0	-61.52	315.49	4.83	-56.69
O=C(C1CC[N@@H+]2CCOCC12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692918	0	41	0.0	-68.39	312.58	2.69	-65.70
O=C(C1CC[N@H+]2CCOCC12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692918	1	41	0.0	-62.41	309.09	2.49	-59.92
O=C(C1CC[N@@H+]2CCOCC12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692918	1	41	0.0	-68.43	312.65	2.69	-65.74
O=C(C1CC[N@H+]2CCOCC12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692918	1	41	0.0	-62.38	309.16	2.51	-59.87
C[NH+](C)CCSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693124	0	39	0.0	-70.48	323.20	4.44	-66.04
C[NH+](C)CCSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693124	1	39	0.0	-70.54	323.27	4.45	-66.09
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CC(C1)C[N@@H+]2C1CC1	REAL250004693126	0	41	0.0	-59.54	309.87	4.92	-54.62
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CC(C1)C[N@H+]2C1CC1	REAL250004693126	1	41	0.0	-60.52	309.25	5.87	-54.65
CC1=[NH+]C=C2C=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CN21	REAL250004693140	0	37	0.0	-62.15	312.04	5.63	-56.52
CC[N@@H+]1CCOCC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693150	0	43	0.0	-67.60	324.46	2.97	-64.63
CC[N@H+]1CCOCC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693150	1	43	0.0	-65.00	320.03	2.82	-62.18
CC[N@@H+]1CCOCC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693150	1	43	0.0	-67.64	324.54	2.98	-64.66
CC[N@H+]1CCOCC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693150	1	43	0.0	-65.03	320.10	2.82	-62.21
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693452	0	39	0.0	-65.85	305.90	4.21	-61.64
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693452	1	39	0.0	-65.83	305.98	4.21	-61.62
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693459	0	45	0.0	-56.97	325.36	5.14	-51.83
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693459	1	45	0.0	-57.03	325.44	5.15	-51.88
CC[N@@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693489	0	42	0.0	-58.20	309.91	4.79	-53.41
CC[N@H+]1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693489	1	42	0.0	-55.73	308.16	4.76	-50.97
CC[N@@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693489	1	42	0.0	-58.20	309.91	4.79	-53.41
CC[N@H+]1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693489	1	42	0.0	-55.73	308.16	4.76	-50.97
C[N@H+](CCNC(=O)CCC1=N[N-]N=N1)CCOCCO	REAL250004693514	0	42	0.0	-63.26	339.23	-1.33	-64.59
C[N@@H+](CCNC(=O)CCC1=N[N-]N=N1)CCOCCO	REAL250004693514	1	42	0.0	-63.84	339.25	-1.32	-65.16
C[N@H+](CCNC(=O)CCC1=NN=N[N-]1)CCOCCO	REAL250004693514	1	42	0.0	-63.26	339.23	-1.33	-64.59
C[N@@H+](CCNC(=O)CCC1=NN=N[N-]1)CCOCCO	REAL250004693514	1	42	0.0	-63.84	339.25	-1.32	-65.16
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CC1([NH+]2CCC2)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004693521	1	42	0.0	-60.45	305.55	4.37	-56.08
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C[N@@H+]1CCCC2C1CCN2C(=O)CCC1=NN=N[N-]1	REAL250004693618	1	39	0.0	-64.88	297.39	4.12	-60.76
C[N@H+]1CCCC2C1CCN2C(=O)CCC1=NN=N[N-]1	REAL250004693618	1	39	0.0	-64.88	297.38	4.11	-60.77
CCOC(CNC(=O)CCC1=N[N-]N=N1)C[NH+](C)C	REAL250004693702	0	41	0.0	-63.76	326.38	1.99	-61.77
CCOC(CNC(=O)CCC1=NN=N[N-]1)C[NH+](C)C	REAL250004693702	1	41	0.0	-63.75	326.43	2.00	-61.75
CCC1=[NH+]C=CN1CCNC(=O)CCC1=N[N-]N=N1	REAL250004693736	1	36	0.0	-57.20	299.96	3.02	-54.18
CCC1=[NH+]C=CN1CCNC(=O)CCC1=NN=N[N-]1	REAL250004693736	1	36	0.0	-57.25	300.02	3.04	-54.21
C[NH+](C)CCC1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004693738	0	41	0.0	-67.78	320.84	4.71	-63.07
C[NH+](C)CCC1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004693738	1	41	0.0	-67.78	320.90	4.72	-63.06
C[NH+]1CC(N2CCN(C(=O)CCC3=NN=N[N-]3)CC2)C1	REAL250004693746	1	41	0.0	-64.73	317.24	1.95	-62.78
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@@H+]1C1CCCC1	REAL250004693756	0	45	0.0	-57.74	326.07	5.33	-52.41
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@H+]1C1CCCC1	REAL250004693756	1	45	0.0	-57.85	326.98	5.39	-52.46
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+]1C1CCCC1	REAL250004693756	1	45	0.0	-57.72	326.12	5.34	-52.38
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+]1C1CCCC1	REAL250004693756	1	45	0.0	-57.87	327.03	5.40	-52.47
C#CC[N@H+]1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693765	1	37	0.0	-63.31	303.97	3.40	-59.91
C#CC[N@@H+]1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693765	1	37	0.0	-63.56	299.96	3.95	-59.61
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCC1=N[N-]N=N1	REAL250004693782	0	39	0.0	-55.60	289.84	4.90	-50.70
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C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCC1=NN=N[N-]1	REAL250004693782	1	39	0.0	-55.62	289.90	4.91	-50.71
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CC[N@@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CCOCC1	REAL250004693784	0	45	0.0	-60.97	325.04	4.02	-56.95
CC[N@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CCOCC1	REAL250004693784	1	45	0.0	-60.78	325.06	4.08	-56.70
CC[N@@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CCOCC1	REAL250004693784	1	45	0.0	-61.02	325.10	4.04	-56.98
CC[N@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CCOCC1	REAL250004693784	1	45	0.0	-60.80	325.12	4.09	-56.71
C[N@@H+]1CC(O)CC1CNC(=O)CCC1=N[N-]N=N1	REAL250004693790	0	36	0.0	-65.32	285.92	-1.68	-67.00
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C[N@@H+]1CC(O)CC1CNC(=O)CCC1=NN=N[N-]1	REAL250004693790	1	36	0.0	-65.27	285.98	-1.66	-66.93
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CN(C)C1=CC=[NH+]C(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004693822	0	37	0.0	-54.31	308.65	1.70	-52.61
CN(C)C1=CC=[NH+]C(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004693822	1	37	0.0	-54.33	308.70	1.72	-52.61
CCC1([NH+]2CCC2)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004693857	0	45	0.0	-59.96	313.93	4.45	-55.51
CCC1([NH+]2CCC2)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004693857	1	45	0.0	-59.93	313.99	4.47	-55.46
C#CC[NH+]1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004693880	0	37	0.0	-62.40	303.99	3.43	-58.97
CC1=CC=C(NCCNC(=O)CCC2=NN=N[N-]2)[NH+]=C1	REAL250004693948	1	37	0.0	-57.21	312.18	1.85	-55.36
CC1=CC=CC(NCCNC(=O)CCC2=N[N-]N=N2)=[NH+]1	REAL250004693949	1	37	0.0	-55.79	312.06	1.77	-54.02
CC1=CC=CC(NCCNC(=O)CCC2=NN=N[N-]2)=[NH+]1	REAL250004693949	1	37	0.0	-55.79	312.12	1.79	-54.00
CC[N@@H+]1CCC[C@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004693965	0	38	0.0	-61.54	296.40	2.85	-58.69
CC[N@H+]1CCC[C@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004693965	1	38	0.0	-61.43	292.38	3.39	-58.04
CC[N@@H+]1CCC[C@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693965	1	38	0.0	-61.52	296.46	2.87	-58.65
CC[N@H+]1CCC[C@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693965	1	38	0.0	-61.45	292.44	3.40	-58.05
C[N@@H+]1CC(NC(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004693968	0	38	0.0	-59.09	296.37	2.93	-56.16
C[N@H+]1CC(NC(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004693968	1	38	0.0	-59.27	296.33	2.93	-56.34
C[N@@H+]1CC(NC(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004693968	1	38	0.0	-59.13	296.43	2.94	-56.19
C[N@H+]1CC(NC(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004693968	1	38	0.0	-59.23	296.39	2.94	-56.29
CCC1=[NH+]C=CN1CCNC(=O)CCC1=N[N-]N=N1	REAL250004693970	1	36	0.0	-57.20	299.96	3.02	-54.18
CCC1=[NH+]C=CN1CCNC(=O)CCC1=NN=N[N-]1	REAL250004693970	1	36	0.0	-57.25	300.02	3.04	-54.21
C#CCN(C(=O)CCC1=N[N-]N=N1)C1CC[NH+](C)CC1	REAL250004693975	0	40	0.0	-64.41	316.85	5.32	-59.09
C#CCN(C(=O)CCC1=NN=N[N-]1)C1CC[NH+](C)CC1	REAL250004693975	1	40	0.0	-64.42	316.91	5.34	-59.08
CC(C)CC1C[N@H+](C)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004693980	0	44	0.0	-64.26	325.65	5.04	-59.22
CC(C)CC1C[N@@H+](C)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004693980	1	44	0.0	-63.25	322.93	5.17	-58.08
CC(C)CC1C[N@H+](C)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004693980	1	44	0.0	-64.22	325.71	5.06	-59.16
CC(C)CC1C[N@@H+](C)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004693980	1	44	0.0	-63.29	322.99	5.18	-58.11
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CC[N@@H+]1CC(NC(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004694005	0	41	0.0	-58.34	315.88	3.65	-54.69
CC[N@H+]1CC(NC(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004694005	1	41	0.0	-58.18	315.87	3.49	-54.69
CC[N@@H+]1CC(NC(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004694005	1	41	0.0	-58.36	315.94	3.66	-54.70
CC[N@H+]1CC(NC(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004694005	1	41	0.0	-58.20	315.92	3.50	-54.70
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C[N@@H+]1C[C@@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@]2(C)C1	REAL250004694102	0	39	0.0	-67.35	300.54	3.85	-63.50
C[N@H+]1C[C@@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@]2(C)C1	REAL250004694102	1	39	0.0	-67.39	302.42	3.91	-63.48
C[N@@H+]1C[C@@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@]2(C)C1	REAL250004694102	1	39	0.0	-67.34	300.60	3.86	-63.48
C[N@H+]1C[C@@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@]2(C)C1	REAL250004694102	1	39	0.0	-67.43	302.47	3.92	-63.51
CC1([NH+]2CCC2)CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004694165	0	45	0.0	-60.57	325.54	4.33	-56.24
CC1([NH+]2CCC2)CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004694165	1	45	0.0	-60.58	325.59	4.35	-56.23
CC[NH+](CC)CC(CC)(CC)NC(=O)CCC1=N[N-]N=N1	REAL250004694173	0	49	0.0	-57.58	332.28	6.32	-51.26
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C[N@H+]1CC2CCC(NC(=O)CCC3=NN=N[N-]3)CC2C1	REAL250004694211	1	42	0.0	-65.45	317.92	3.98	-61.47
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O=C(CCC1=NN=N[N-]1)NCC1C[NH+]2CCC1CC2	REAL250004694233	1	39	0.0	-62.43	296.73	2.96	-59.47
CC[NH+](CC)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694358	0	37	0.0	-60.95	314.56	1.81	-59.14
CC(C)[N@H+](C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694360	0	37	0.0	-60.55	312.88	1.65	-58.90
CC(C)[N@@H+](C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694360	1	37	0.0	-61.10	312.88	1.65	-59.45
CC(C)(C)[NH2+]CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694366	0	37	0.0	-62.35	317.41	0.18	-62.17
C[NH+](C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694381	1	31	0.0	-63.90	278.46	0.45	-63.45
CCC[N@H+](C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694389	0	37	0.0	-63.18	317.69	1.87	-61.31
CCC[N@@H+](C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694389	1	37	0.0	-63.33	317.70	1.87	-61.46
C[N@@H+]1CCCC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694402	1	35	0.0	-59.61	298.47	0.99	-58.62
C[N@H+]1CCCC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694402	1	35	0.0	-63.79	298.49	1.00	-62.79
O=C(C[NH+]1CCCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694456	1	35	0.0	-62.44	302.41	1.48	-60.96
CCC(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)[NH+](C)C	REAL250004694464	0	37	0.0	-59.36	309.18	1.40	-57.96
C=C(C[NH+](C)C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694496	0	35	0.0	-61.51	303.92	2.09	-59.42
C=C(C[NH+](C)C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694496	1	35	0.0	-61.47	303.96	2.06	-59.41
C[NH+](C)C1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694554	0	35	0.0	-63.96	299.49	1.92	-62.04
C[N@@H+]1CCC[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694633	1	35	0.0	-61.00	304.28	1.48	-59.52
C[N@H+]1CCC[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694633	1	35	0.0	-63.76	298.46	0.99	-62.77
C[N@@H+]1CCC[C@@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694634	1	35	0.0	-59.64	298.46	0.99	-58.65
C[N@H+]1CCC[C@@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694634	1	35	0.0	-59.90	303.47	1.52	-58.38
C[C@H](C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)[NH+](C)C	REAL250004694635	0	34	0.0	-60.47	296.60	0.87	-59.60
C[C@@H](C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)[NH+](C)C	REAL250004694645	0	34	0.0	-62.82	296.36	0.86	-61.96
CC[C@@H](C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)[NH+](C)C	REAL250004694655	0	37	0.0	-61.72	309.12	1.45	-60.27
CC[C@H](C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)[NH+](C)C	REAL250004694656	0	37	0.0	-59.18	308.97	1.44	-57.74
CC(C[NH+](C)C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694691	0	37	0.0	-58.37	316.60	1.83	-56.54
CC(C[NH+](C)C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694691	1	37	0.0	-58.30	316.66	1.81	-56.49
C[NH+](C)CC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694692	0	35	0.0	-69.62	315.64	1.72	-67.90
C[NH+](C)CC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694692	1	35	0.0	-69.65	315.69	1.70	-67.95
C[N@@H+]1CCCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004694807	0	38	0.0	-57.99	286.31	2.63	-55.36
C[N@H+]1CCCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004694807	1	38	0.0	-57.83	291.86	3.12	-54.71
C[N@@H+]1CCCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004694807	1	38	0.0	-57.98	286.37	2.64	-55.34
C[N@H+]1CCCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004694807	1	38	0.0	-57.82	291.92	3.14	-54.68
CC[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1(C)C	REAL250004694829	0	41	0.0	-57.72	300.13	4.35	-53.37
CC[N@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1(C)C	REAL250004694829	1	41	0.0	-57.72	300.14	4.35	-53.37
CC[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1(C)C	REAL250004694829	1	41	0.0	-57.77	300.19	4.36	-53.41
CC[N@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1(C)C	REAL250004694829	1	41	0.0	-57.75	300.20	4.36	-53.39
O=C(CCC1=N[N-]N=N1)N1CCC2C1CCC[N@H+]2CCO	REAL250004694855	0	43	0.0	-63.62	313.51	1.35	-62.27
O=C(CCC1=N[N-]N=N1)N1CCC2C1CCC[N@@H+]2CCO	REAL250004694855	1	43	0.0	-62.30	325.34	1.52	-60.78
O=C(CCC1=NN=N[N-]1)N1CCC2C1CCC[N@H+]2CCO	REAL250004694855	1	43	0.0	-63.61	313.57	1.36	-62.25
O=C(CCC1=NN=N[N-]1)N1CCC2C1CCC[N@@H+]2CCO	REAL250004694855	1	43	0.0	-62.27	325.40	1.53	-60.74
CN(CC(C)(C)C[NH+](C)C)C(=O)CCC1=N[N-]N=N1	REAL250004694861	0	43	0.0	-61.45	309.91	4.73	-56.72
CN(CC(C)(C)C[NH+](C)C)C(=O)CCC1=NN=N[N-]1	REAL250004694861	1	43	0.0	-61.46	309.97	4.75	-56.71
O=C(CCC1=N[N-]N=N1)N1CCC([NH2+]C2CCC2)CC1	REAL250004694864	0	42	0.0	-65.81	317.37	3.72	-62.09
O=C(CCC1=NN=N[N-]1)N1CCC([NH2+]C2CCC2)CC1	REAL250004694864	1	42	0.0	-65.81	317.43	3.74	-62.07
CC(C)C[C@@H](C[NH+](C)C)NC(=O)CCC1=N[N-]N=N1	REAL250004694869	0	43	0.0	-59.06	331.87	4.05	-55.01
CC(C)C[C@@H](C[NH+](C)C)NC(=O)CCC1=NN=N[N-]1	REAL250004694869	1	43	0.0	-59.05	331.92	4.06	-54.99
CC1(C)CC[N@H+](CCNC(=O)CCC2=N[N-]N=N2)C1	REAL250004694938	0	41	0.0	-60.79	321.05	3.24	-57.55
CC1(C)CC[N@@H+](CCNC(=O)CCC2=N[N-]N=N2)C1	REAL250004694938	1	41	0.0	-60.78	321.57	3.25	-57.53
CC1(C)CC[N@H+](CCNC(=O)CCC2=NN=N[N-]2)C1	REAL250004694938	1	41	0.0	-60.82	321.10	3.25	-57.57
CC1(C)CC[N@@H+](CCNC(=O)CCC2=NN=N[N-]2)C1	REAL250004694938	1	41	0.0	-60.81	321.63	3.27	-57.54
CCC(C)[NH+]1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004694990	0	44	0.0	-59.33	327.56	3.94	-55.39
CCC(C)[NH+]1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004694990	1	44	0.0	-59.30	327.61	3.96	-55.34
C[NH+](C)CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004695031	0	37	0.0	-69.28	306.32	4.16	-65.12
C[NH+](C)CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004695031	1	37	0.0	-69.29	306.26	4.15	-65.14
C[NH+](C)C1CCC2CN(C(=O)CCC3=N[N-]N=N3)CC2C1	REAL250004695035	0	45	0.0	-67.07	335.90	5.33	-61.74
C[NH+](C)C1CCC2CN(C(=O)CCC3=NN=N[N-]3)CC2C1	REAL250004695035	1	45	0.0	-67.09	335.96	5.35	-61.74
CC[NH+](CC)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695210	0	44	0.0	-48.09	306.88	5.30	-42.79
CC(C)[N@H+](C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695215	0	44	0.0	-49.92	312.29	5.41	-44.51
CC(C)[N@@H+](C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695215	1	44	0.0	-47.45	313.16	5.33	-42.12
CC(C)(C)[NH2+]CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695224	0	44	0.0	-47.18	317.61	3.85	-43.33
CC(C)(C)[NH2+]CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695224	1	44	0.0	-47.16	317.67	3.85	-43.31
C[NH+](C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695241	1	38	0.0	-48.84	275.17	4.24	-44.60
C[NH+](C)CCCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695247	0	47	0.0	-62.88	344.03	6.32	-56.56
C[NH+](C)CCCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695247	1	47	0.0	-62.89	344.08	6.32	-56.57
CCC[N@H+](C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695253	0	44	0.0	-65.04	322.79	5.21	-59.83
CCC[N@@H+](C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695253	1	44	0.0	-64.79	321.76	5.30	-59.49
C[N@@H+]1CCCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695277	0	42	0.0	-48.71	303.50	5.06	-43.65
C[N@H+]1CCCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695277	1	42	0.0	-47.26	300.45	4.95	-42.31
C[NH+]1CCC(C(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004695293	0	45	0.0	-65.21	321.80	5.70	-59.51
C[NH+]1CCC(C(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004695293	1	45	0.0	-65.18	322.02	5.73	-59.45
C[N@@H+]1CCCC[C@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695313	0	45	0.0	-50.21	318.02	5.68	-44.53
C[N@H+]1CCCC[C@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695313	1	45	0.0	-58.16	285.43	5.12	-53.04
O=C(C[NH+]1CCCC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695376	0	42	0.0	-64.18	308.05	5.02	-59.16
CC[N@H+](CC(=O)N1CCCCC1CC1=NN=N[N-]1)C1CC1	REAL250004695382	0	45	0.0	-44.86	324.02	6.25	-38.61
CC[N@@H+](CC(=O)N1CCCCC1CC1=NN=N[N-]1)C1CC1	REAL250004695382	1	45	0.0	-47.16	324.16	6.14	-41.02
CCC(C(=O)N1CCCCC1CC1=NN=N[N-]1)[NH+](C)C	REAL250004695391	0	44	0.0	-42.22	300.43	5.12	-37.10
C=C(C[NH+](C)C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695450	0	42	0.0	-66.38	305.21	4.95	-61.43
C=C(C[NH+](C)C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695450	1	42	0.0	-66.34	305.24	4.96	-61.38
CC1=[NH+]C=CN1CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695545	1	40	0.0	-44.84	307.91	5.76	-39.08
CC1=[NH+]C=CN1CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695545	1	40	0.0	-44.84	307.94	5.76	-39.08
C[N@H+](CC(=O)N1CCCCC1CC1=NN=N[N-]1)C1CCC1	REAL250004695619	0	45	0.0	-62.23	329.78	5.77	-56.46
C[N@@H+](CC(=O)N1CCCCC1CC1=NN=N[N-]1)C1CCC1	REAL250004695619	1	45	0.0	-45.05	321.18	6.21	-38.84
C[C@@H]1[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)CC[N@@H+]1C	REAL250004695656	0	45	0.0	-64.27	312.70	5.55	-58.72
C[C@@H]1[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)CC[N@H+]1C	REAL250004695656	1	45	0.0	-49.92	313.08	5.47	-44.45
C[C@@H]1[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)CC[N@@H+]1C	REAL250004695656	1	45	0.0	-64.24	312.74	5.56	-58.68
C[C@@H]1[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)CC[N@H+]1C	REAL250004695656	1	45	0.0	-49.88	313.14	5.48	-44.40
C[NH+](C)CC1(C(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004695688	0	45	0.0	-61.72	325.07	5.86	-55.86
C[NH+](C)CC1(C(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004695688	1	45	0.0	-61.71	325.12	5.87	-55.84
C[N@@H+]1CCC[C@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695698	0	42	0.0	-48.49	301.68	4.96	-43.53
C[N@H+]1CCC[C@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695698	1	42	0.0	-58.72	297.64	4.70	-54.02
C[N@@H+]1CCC[C@@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695699	0	42	0.0	-49.65	295.06	4.85	-44.80
C[N@H+]1CCC[C@@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695699	1	42	0.0	-52.90	300.14	4.92	-47.98
C[C@H](C(=O)N1CCCCC1CC1=NN=N[N-]1)[NH+](C)C	REAL250004695700	0	41	0.0	-50.18	292.98	4.60	-45.58
O=C(N1CCCCC1CC1=N[N-]N=N1)C12CC[NH+](CC1)C2	REAL250004695701	0	43	0.0	-61.05	302.67	4.41	-56.64
O=C(N1CCCCC1CC1=NN=N[N-]1)C12CC[NH+](CC1)C2	REAL250004695701	1	43	0.0	-61.09	302.72	4.41	-56.68
CC1=C[NH+]=CN1CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695708	1	40	0.0	-63.45	313.33	6.12	-57.33
CC1=C[NH+]=CN1CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695708	1	40	0.0	-63.43	313.26	6.10	-57.33
C[C@@H](C(=O)N1CCCCC1CC1=NN=N[N-]1)[NH+](C)C	REAL250004695719	0	41	0.0	-40.23	288.20	4.41	-35.82
C=C(CC[NH+](C)C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695724	0	45	0.0	-70.24	319.15	5.52	-64.72
C=C(CC[NH+](C)C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695724	1	45	0.0	-70.20	319.17	5.53	-64.67
C[NH+]1CCC(C(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004695735	0	45	0.0	-65.21	321.80	5.70	-59.51
C[NH+]1CCC(C(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004695735	1	45	0.0	-65.18	322.02	5.73	-59.45
CC[C@@H](C(=O)N1CCCCC1CC1=NN=N[N-]1)[NH+](C)C	REAL250004695738	0	44	0.0	-28.69	298.91	5.26	-23.43
CC[C@H](C(=O)N1CCCCC1CC1=NN=N[N-]1)[NH+](C)C	REAL250004695739	0	44	0.0	-41.56	303.13	5.97	-35.59
C[N@@H+]1CCCCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695758	0	45	0.0	-50.57	303.99	5.36	-45.21
C[N@H+]1CCCCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695758	1	45	0.0	-42.56	304.83	5.20	-37.36
CC[N@@H+]1CCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695778	1	42	0.0	-55.01	309.53	5.07	-49.94
CC[N@H+]1CCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695778	1	42	0.0	-64.69	314.47	4.72	-59.97
CC(CC[NH+](C)C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695780	0	47	0.0	-57.02	335.50	5.92	-51.10
CC(CC[NH+](C)C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695780	1	47	0.0	-57.11	335.55	5.92	-51.19
CC(C)(C)[NH2+]CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695804	0	47	0.0	-61.84	339.35	4.53	-57.31
CC(C)(C)[NH2+]CCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695804	1	47	0.0	-61.84	339.40	4.55	-57.29
C[NH+](C)CC(O)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695811	0	45	0.0	-61.68	331.19	2.95	-58.73
C[NH+](C)CC(O)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695811	1	45	0.0	-61.68	331.24	2.95	-58.73
CC(C[NH+](C)C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695812	0	44	0.0	-39.07	312.79	5.37	-33.70
CC(C[NH+](C)C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695812	1	44	0.0	-38.81	312.43	5.39	-33.42
C[NH+](C)CC=CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695813	0	42	0.0	-60.62	314.85	5.37	-55.25
C[NH+](C)CC=CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695813	1	42	0.0	-60.64	314.90	5.39	-55.25
C=CCC(C(=O)N1CCCCC1CC1=NN=N[N-]1)[NH+](C)C	REAL250004695834	0	45	0.0	-41.59	313.72	5.67	-35.92
C[N@@H+]1CCCC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695836	0	45	0.0	-44.78	312.61	5.96	-38.82
C[N@H+]1CCCC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695836	1	45	0.0	-54.94	320.27	5.53	-49.41
C[N@@H+]1CCCC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695836	1	45	0.0	-44.77	312.65	5.96	-38.81
C[N@H+]1CCCC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695836	1	45	0.0	-54.94	320.32	5.54	-49.40
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004696006	0	45	0.0	-67.62	332.68	5.51	-62.11
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004696006	1	45	0.0	-67.62	332.74	5.52	-62.10
C[NH+]1CCC2(CCN2C(=O)CCC2=N[N-]N=N2)CC1	REAL250004696032	0	39	0.0	-56.02	297.34	4.04	-51.98
C[NH+]1CCC2(CCN2C(=O)CCC2=NN=N[N-]2)CC1	REAL250004696032	1	39	0.0	-56.05	297.39	4.06	-51.99
O=C(CCC1=N[N-]N=N1)NCC12CC[NH+](CC1)CC2	REAL250004696068	0	39	0.0	-65.03	296.23	3.13	-61.90
O=C(CCC1=NN=N[N-]1)NCC12CC[NH+](CC1)CC2	REAL250004696068	1	39	0.0	-65.04	296.29	3.14	-61.90
CCCC[NH+]1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004696072	0	44	0.0	-62.98	338.95	4.37	-58.61
CCCC[NH+]1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004696072	1	44	0.0	-62.97	339.01	4.39	-58.58
CC(C)(CNC(=O)CCC1=N[N-]N=N1)[NH+]1CCSCC1	REAL250004696080	0	42	0.0	-59.16	322.12	3.71	-55.45
CC(C)(CNC(=O)CCC1=NN=N[N-]1)[NH+]1CCSCC1	REAL250004696080	1	42	0.0	-59.18	322.17	3.72	-55.46
CCC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@H+](C)C1	REAL250004696090	0	41	0.0	-60.89	306.00	5.08	-55.81
CCC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@@H+](C)C1	REAL250004696090	1	41	0.0	-63.51	304.48	4.85	-58.66
CCC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+](C)C1	REAL250004696090	1	41	0.0	-60.95	306.06	5.10	-55.85
CCC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+](C)C1	REAL250004696090	1	41	0.0	-63.56	304.54	4.86	-58.70
O=C(CCC1=N[N-]N=N1)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL250004696101	0	41	0.0	-58.88	311.29	1.64	-57.24
O=C(CCC1=N[N-]N=N1)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL250004696101	1	41	0.0	-59.06	311.79	1.52	-57.54
O=C(CCC1=NN=N[N-]1)NCC1C[N@@H+]2CC3CC2(C3)CO1	REAL250004696101	1	41	0.0	-58.86	311.35	1.65	-57.21
O=C(CCC1=NN=N[N-]1)NCC1C[N@H+]2CC3CC2(C3)CO1	REAL250004696101	1	41	0.0	-59.03	311.85	1.54	-57.49
CC(CC1CCCC[N@@H+]1C)NC(=O)CCC1=N[N-]N=N1	REAL250004696122	0	44	0.0	-55.76	326.62	4.14	-51.62
CC(CC1CCCC[N@H+]1C)NC(=O)CCC1=N[N-]N=N1	REAL250004696122	1	44	0.0	-62.70	333.66	4.34	-58.36
CC(CC1CCCC[N@@H+]1C)NC(=O)CCC1=NN=N[N-]1	REAL250004696122	1	44	0.0	-55.76	326.68	4.16	-51.60
CC(CC1CCCC[N@H+]1C)NC(=O)CCC1=NN=N[N-]1	REAL250004696122	1	44	0.0	-62.72	333.71	4.36	-58.36
C[N@@H+]1[C@@H](CO)C[C@@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@@H]21	REAL250004696139	0	40	0.0	-60.23	304.64	0.70	-59.53
C[N@H+]1[C@@H](CO)C[C@@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@@H]21	REAL250004696139	1	40	0.0	-61.17	306.43	0.47	-60.70
C[N@@H+]1[C@@H](CO)C[C@@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@@H]21	REAL250004696139	1	40	0.0	-60.18	304.70	0.71	-59.47
C[N@H+]1[C@@H](CO)C[C@@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@@H]21	REAL250004696139	1	40	0.0	-61.21	306.49	0.49	-60.72
CC1=[NH+]C2=CC(NNC(=O)CCC3=N[N-]N=N3)=CC=C2N1	REAL250004696151	0	35	0.0	-57.23	299.61	2.13	-55.10
CC1=[NH+]C2=CC(NNC(=O)CCC3=NN=N[N-]3)=CC=C2N1	REAL250004696151	1	35	0.0	-57.23	299.67	2.14	-55.09
CN(CCC[NH+]1CCOCC1)C(=O)CCC1=N[N-]N=N1	REAL250004696154	1	42	0.0	-61.97	328.11	3.33	-58.64
CC(C)C(CCNC(=O)CCC1=N[N-]N=N1)[NH+](C)C	REAL250004696179	0	43	0.0	-59.25	315.79	3.09	-56.16
CC(C)C(CCNC(=O)CCC1=NN=N[N-]1)[NH+](C)C	REAL250004696179	1	43	0.0	-59.26	315.85	3.10	-56.16
C[NH+](C)C1(C)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696184	0	38	0.0	-59.66	287.92	3.42	-56.24
C[NH+](C)C1(C)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696184	1	38	0.0	-59.70	287.97	3.44	-56.26
C[N@H+](CCNC(=O)CCC1=N[N-]N=N1)C1CCOCC1	REAL250004696200	0	42	0.0	-63.86	322.95	1.61	-62.25
C[N@@H+](CCNC(=O)CCC1=N[N-]N=N1)C1CCOCC1	REAL250004696200	1	42	0.0	-63.84	322.95	1.61	-62.23
C[N@H+](CCNC(=O)CCC1=NN=N[N-]1)C1CCOCC1	REAL250004696200	1	42	0.0	-63.86	323.01	1.63	-62.23
C[N@@H+](CCNC(=O)CCC1=NN=N[N-]1)C1CCOCC1	REAL250004696200	1	42	0.0	-63.87	323.01	1.63	-62.24
CN(C(=O)CCC1=N[N-]N=N1)C1CC[NH+](C(C)(C)C)CC1	REAL250004696220	0	47	0.0	-59.48	339.00	5.40	-54.08
CN(C(=O)CCC1=NN=N[N-]1)C1CC[NH+](C(C)(C)C)CC1	REAL250004696220	1	47	0.0	-59.52	339.05	5.41	-54.11
O=C(CCC1=N[N-]N=N1)NCC[NH+]1CC2(COC2)C1	REAL250004696225	1	37	0.0	-66.52	304.90	0.49	-66.03
O=C(CCC1=NN=N[N-]1)NCC[NH+]1CC2(COC2)C1	REAL250004696225	1	37	0.0	-66.57	304.96	0.50	-66.07
CN(C(=O)CCC1=N[N-]N=N1)C1CC[NH+](C2CC2)CC1	REAL250004696229	0	42	0.0	-60.72	321.44	5.41	-55.31
CN(C(=O)CCC1=NN=N[N-]1)C1CC[NH+](C2CC2)CC1	REAL250004696229	1	42	0.0	-60.72	321.50	5.42	-55.30
CC1(C)CCN(C(=O)CCC2=N[N-]N=N2)CC(C)(C)[NH2+]1	REAL250004696257	0	44	0.0	-65.16	317.02	4.02	-61.14
CC1(C)CCN(C(=O)CCC2=NN=N[N-]2)CC(C)(C)[NH2+]1	REAL250004696257	1	44	0.0	-65.15	317.08	4.03	-61.12
C[N@@H+]1CC2CCC(NC(=O)CCC3=N[N-]N=N3)C2C1	REAL250004696285	0	39	0.0	-64.73	298.03	3.38	-61.35
C[N@H+]1CC2CCC(NC(=O)CCC3=N[N-]N=N3)C2C1	REAL250004696285	1	39	0.0	-63.59	301.17	3.18	-60.41
C[N@@H+]1CC2CCC(NC(=O)CCC3=NN=N[N-]3)C2C1	REAL250004696285	1	39	0.0	-64.71	298.09	3.40	-61.31
C[N@H+]1CC2CCC(NC(=O)CCC3=NN=N[N-]3)C2C1	REAL250004696285	1	39	0.0	-63.57	301.22	3.20	-60.37
CC1=[NH+]C=C2CN(C(=O)CCC3=NN=N[N-]3)CCN21	REAL250004696299	1	34	0.0	-54.67	278.31	3.79	-50.88
CC[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC12CCOC2	REAL250004696306	1	43	0.0	-58.57	312.80	2.98	-55.59
CC[N@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC12CCOC2	REAL250004696306	1	43	0.0	-61.17	314.64	2.73	-58.44
CC[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC12CCOC2	REAL250004696306	1	43	0.0	-58.59	312.85	3.00	-55.59
CC[N@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC12CCOC2	REAL250004696306	1	43	0.0	-61.18	314.69	2.74	-58.44
CN(C(=O)CCC1=N[N-]N=N1)C1CC[NH+](C2CC2)CC1	REAL250004696313	0	42	0.0	-60.72	321.44	5.41	-55.31
CN(C(=O)CCC1=NN=N[N-]1)C1CC[NH+](C2CC2)CC1	REAL250004696313	1	42	0.0	-60.72	321.50	5.42	-55.30
C[NH+]1CCN(C(=O)CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004696321	1	39	0.0	-70.18	313.23	1.13	-69.05
C[NH+]1CCN(C(=O)CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004696321	1	39	0.0	-70.22	313.29	1.15	-69.07
C[NH+](C)CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)S1	REAL250004696392	0	38	0.0	-64.67	326.81	3.88	-60.79
C[NH+](C)CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)S1	REAL250004696392	1	38	0.0	-64.64	326.87	3.90	-60.74
C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004696399	0	38	0.0	-59.83	296.30	3.57	-56.26
C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004696399	1	38	0.0	-59.85	296.36	3.58	-56.27
C[NH+](C)CCC(C)(C)NC(=O)CCC1=N[N-]N=N1	REAL250004696416	0	40	0.0	-66.06	303.68	2.77	-63.29
C[NH+](C)CCC(C)(C)NC(=O)CCC1=NN=N[N-]1	REAL250004696416	1	40	0.0	-66.05	303.73	2.78	-63.27
CCC[NH+](CCC)CCNC(=O)CCC1=N[N-]N=N1	REAL250004696437	0	43	0.0	-60.91	334.32	3.83	-57.08
CCC[NH+](CCC)CCNC(=O)CCC1=NN=N[N-]1	REAL250004696437	1	43	0.0	-60.92	334.37	3.84	-57.08
C[NH+](C)CCN1C=NC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004696463	0	37	0.0	-73.78	310.60	5.86	-67.92
C[NH+](C)CCN1C=NC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004696463	1	37	0.0	-73.75	310.54	5.85	-67.90
O=C(CCC1=N[N-]N=N1)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1	REAL250004696475	0	43	0.0	-59.51	324.74	2.06	-57.45
O=C(CCC1=NN=N[N-]1)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1	REAL250004696475	1	43	0.0	-59.53	324.80	2.07	-57.46
CC[NH+](CC)CCC(C)NC(=O)CCC1=N[N-]N=N1	REAL250004696476	0	43	0.0	-60.58	332.78	4.07	-56.51
CC[NH+](CC)CCC(C)NC(=O)CCC1=NN=N[N-]1	REAL250004696476	1	43	0.0	-60.62	332.83	4.09	-56.53
CN(C(=O)CCC1=N[N-]N=N1)[C@@H]1C[N@H+](C)C[C@H]1O	REAL250004696541	0	36	0.0	-66.04	284.40	-0.16	-66.20
CN(C(=O)CCC1=N[N-]N=N1)[C@@H]1C[N@@H+](C)C[C@H]1O	REAL250004696541	1	36	0.0	-68.39	285.05	-0.16	-68.55
CN(C(=O)CCC1=NN=N[N-]1)[C@@H]1C[N@H+](C)C[C@H]1O	REAL250004696541	1	36	0.0	-66.05	284.45	-0.15	-66.20
CN(C(=O)CCC1=NN=N[N-]1)[C@@H]1C[N@@H+](C)C[C@H]1O	REAL250004696541	1	36	0.0	-68.42	285.11	-0.15	-68.57
CO[C@@H]1C[N@H+](C)C[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004696574	0	36	0.0	-61.20	293.49	0.52	-60.68
CO[C@@H]1C[N@@H+](C)C[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004696574	1	36	0.0	-60.83	293.48	0.48	-60.35
CO[C@@H]1C[N@H+](C)C[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004696574	1	36	0.0	-61.22	293.54	0.54	-60.68
CO[C@@H]1C[N@@H+](C)C[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004696574	1	36	0.0	-60.80	293.54	0.49	-60.31
CC(C)(CNC(=O)CCC1=N[N-]N=N1)[NH+]1CCCC1	REAL250004696580	0	41	0.0	-55.45	306.19	3.30	-52.15
CC(C)(CNC(=O)CCC1=NN=N[N-]1)[NH+]1CCCC1	REAL250004696580	1	41	0.0	-55.48	306.25	3.32	-52.16
C[NH+](C)CCC1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004696582	0	41	0.0	-59.70	317.18	4.75	-54.95
C[NH+](C)CCC1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004696582	1	41	0.0	-59.70	317.24	4.77	-54.93
CC[N@@H+]1C[C@H]2C[C@@H]1CN2C(=O)CCC1=N[N-]N=N1	REAL250004696591	0	36	0.0	-62.35	278.72	3.65	-58.70
CC[N@H+]1C[C@H]2C[C@@H]1CN2C(=O)CCC1=N[N-]N=N1	REAL250004696591	1	36	0.0	-61.47	280.73	3.81	-57.66
CC[N@@H+]1C[C@H]2C[C@@H]1CN2C(=O)CCC1=NN=N[N-]1	REAL250004696591	1	36	0.0	-62.36	278.78	3.66	-58.70
CC[N@H+]1C[C@H]2C[C@@H]1CN2C(=O)CCC1=NN=N[N-]1	REAL250004696591	1	36	0.0	-61.46	280.78	3.83	-57.63
O=C(CCC1=N[N-]N=N1)N1CCC(C[NH+]2CCCC2)CC1	REAL250004696606	0	45	0.0	-64.10	336.67	5.96	-58.14
O=C(CCC1=NN=N[N-]1)N1CCC(C[NH+]2CCCC2)CC1	REAL250004696606	1	45	0.0	-64.05	336.73	5.97	-58.08
O=C(CCC1=N[N-]N=N1)N1CC[NH+](CC(O)C2CC2)CC1	REAL250004696608	0	43	0.0	-63.42	334.78	2.44	-60.98
O=C(CCC1=NN=N[N-]1)N1CC[NH+](CC(O)C2CC2)CC1	REAL250004696608	1	43	0.0	-63.42	334.84	2.45	-60.97
C[N@@H+]1CC2CC1(CNC(=O)CCC1=N[N-]N=N1)C2	REAL250004696611	0	36	0.0	-57.61	283.45	2.29	-55.32
C[N@H+]1CC2CC1(CNC(=O)CCC1=N[N-]N=N1)C2	REAL250004696611	1	36	0.0	-57.53	284.33	2.19	-55.34
C[N@@H+]1CC2CC1(CNC(=O)CCC1=NN=N[N-]1)C2	REAL250004696611	1	36	0.0	-57.62	283.51	2.31	-55.31
C[N@H+]1CC2CC1(CNC(=O)CCC1=NN=N[N-]1)C2	REAL250004696611	1	36	0.0	-57.53	284.39	2.20	-55.33
CCCC[N@@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004696635	0	44	0.0	-62.87	344.05	4.34	-58.53
CCCC[N@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004696635	1	44	0.0	-62.54	343.97	4.29	-58.25
CCCC[N@@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004696635	1	44	0.0	-62.90	344.11	4.35	-58.55
CCCC[N@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004696635	1	44	0.0	-62.49	344.03	4.31	-58.18
CCC(C)[N@@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004696639	0	44	0.0	-60.81	337.64	3.96	-56.85
CCC(C)[N@H+]1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004696639	1	44	0.0	-60.43	337.89	3.90	-56.53
CCC(C)[N@@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004696639	1	44	0.0	-60.80	337.70	3.98	-56.82
CCC(C)[N@H+]1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004696639	1	44	0.0	-60.46	337.95	3.91	-56.55
O=C(CCC1=N[N-]N=N1)NCC12CC(C1)C[N@@H+]2C1CC1	REAL250004696640	0	40	0.0	-55.21	319.14	3.73	-51.48
O=C(CCC1=N[N-]N=N1)NCC12CC(C1)C[N@H+]2C1CC1	REAL250004696640	1	40	0.0	-55.03	305.67	4.06	-50.97
O=C(CCC1=NN=N[N-]1)NCC12CC(C1)C[N@@H+]2C1CC1	REAL250004696640	1	40	0.0	-55.25	319.20	3.75	-51.50
O=C(CCC1=NN=N[N-]1)NCC12CC(C1)C[N@H+]2C1CC1	REAL250004696640	1	40	0.0	-55.00	305.73	4.07	-50.93
CC[N@H+](C)C1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696681	0	38	0.0	-62.62	296.37	3.86	-58.76
CC[N@@H+](C)C1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696681	1	38	0.0	-62.60	296.33	3.85	-58.75
CC[N@H+](C)C1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696681	1	38	0.0	-62.58	296.42	3.87	-58.71
CC[N@@H+](C)C1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696681	1	38	0.0	-62.60	296.39	3.87	-58.73
C[NH+]1CCC2(CN(C(=O)CCC3=N[N-]N=N3)C2)CC1	REAL250004696690	0	39	0.0	-66.82	306.27	4.22	-62.60
C[NH+]1CCC2(CN(C(=O)CCC3=NN=N[N-]3)C2)CC1	REAL250004696690	1	39	0.0	-66.80	306.33	4.24	-62.56
CC[N@H+](C)CC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004696707	0	44	0.0	-64.88	328.36	5.46	-59.42
CC[N@@H+](C)CC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004696707	1	44	0.0	-64.61	328.44	5.47	-59.14
CC[N@H+](C)CC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004696707	1	44	0.0	-64.90	328.42	5.48	-59.42
CC[N@@H+](C)CC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004696707	1	44	0.0	-64.66	328.50	5.49	-59.17
O=C(CCC1=NN=N[N-]1)NCC1=CN2C=[NH+]C=C2C=C1	REAL250004696740	1	33	0.0	-60.77	287.51	4.61	-56.16
C[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)CCC1=N[N-]N=N1)C2	REAL250004696758	0	42	0.0	-60.05	306.97	3.45	-56.60
C[N@@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)CCC1=N[N-]N=N1)C2	REAL250004696758	1	42	0.0	-63.62	308.49	3.32	-60.30
C[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)CCC1=NN=N[N-]1)C2	REAL250004696758	1	42	0.0	-60.04	307.03	3.47	-56.57
C[N@@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)CCC1=NN=N[N-]1)C2	REAL250004696758	1	42	0.0	-63.63	308.55	3.33	-60.30
C[NH+](C)CC1COCCN1C(=O)CCC1=N[N-]N=N1	REAL250004696793	0	39	0.0	-54.40	295.86	2.30	-52.10
C[NH+](C)CC1COCCN1C(=O)CCC1=NN=N[N-]1	REAL250004696793	1	39	0.0	-54.38	295.92	2.31	-52.07
NC1=CC(CCCCNC(=O)CCC2=N[N-]N=N2)=CC=[NH+]1	REAL250004696824	0	40	0.0	-60.09	335.32	2.48	-57.61
NC1=CC(CCCCNC(=O)CCC2=NN=N[N-]2)=CC=[NH+]1	REAL250004696824	1	40	0.0	-60.08	335.38	2.50	-57.58
CCC[N@@H+]1CCCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004696873	0	44	0.0	-57.18	325.62	3.98	-53.20
CCC[N@H+]1CCCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004696873	1	44	0.0	-57.15	330.85	4.51	-52.64
CCC[N@@H+]1CCCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004696873	1	44	0.0	-57.24	325.68	3.99	-53.25
CCC[N@H+]1CCCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004696873	1	44	0.0	-57.14	330.91	4.52	-52.62
CC[N@@H+]1CC[C@@H]2OCCN(C(=O)CCC3=N[N-]N=N3)[C@@H]2C1	REAL250004696947	0	43	0.0	-56.74	321.81	3.57	-53.17
CC[N@H+]1CC[C@@H]2OCCN(C(=O)CCC3=N[N-]N=N3)[C@@H]2C1	REAL250004696947	1	43	0.0	-46.86	307.68	3.88	-42.98
CC[N@@H+]1CC[C@@H]2OCCN(C(=O)CCC3=NN=N[N-]3)[C@@H]2C1	REAL250004696947	1	43	0.0	-56.75	321.87	3.59	-53.16
CC[N@H+]1CC[C@@H]2OCCN(C(=O)CCC3=NN=N[N-]3)[C@@H]2C1	REAL250004696947	1	43	0.0	-46.89	307.73	3.90	-42.99
CC(C)[NH2+]C1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696963	0	41	0.0	-61.98	311.01	3.11	-58.87
CC(C)[NH2+]C1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696963	1	41	0.0	-62.01	311.07	3.13	-58.88
O=C(CCC1=N[N-]N=N1)NCCCCC1=[NH+]C=CN1	REAL250004696973	1	36	0.0	-61.13	304.80	2.18	-58.95
O=C(CCC1=NN=N[N-]1)NCCCCC1=[NH+]C=CN1	REAL250004696973	1	36	0.0	-61.13	304.86	2.19	-58.94
C[C@@H]1C[N@@H+](C)C[C@H](C)N1C(=O)CCC1=N[N-]N=N1	REAL250004696990	0	38	0.0	-64.91	271.75	2.96	-61.95
C[C@@H]1C[N@H+](C)C[C@H](C)N1C(=O)CCC1=N[N-]N=N1	REAL250004696990	1	38	0.0	-64.33	278.70	3.46	-60.87
C[C@@H]1C[N@@H+](C)C[C@H](C)N1C(=O)CCC1=NN=N[N-]1	REAL250004696990	1	38	0.0	-64.92	271.80	2.97	-61.95
C[C@@H]1C[N@H+](C)C[C@H](C)N1C(=O)CCC1=NN=N[N-]1	REAL250004696990	1	38	0.0	-64.39	278.75	3.48	-60.91
O=C(CCC1=NN=N[N-]1)N1CCC([NH+]2CC(O)C2)CC1	REAL250004697020	1	40	0.0	-64.67	312.11	0.93	-63.74
O=C(CCC1=N[N-]N=N1)NC1CC([NH+]2CCCCC2)C1	REAL250004697031	0	42	0.0	-60.92	325.14	4.16	-56.76
O=C(CCC1=NN=N[N-]1)NC1CC([NH+]2CCCCC2)C1	REAL250004697031	1	42	0.0	-60.90	325.20	4.19	-56.71
C[NH+](C)CC1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004697039	0	44	0.0	-63.65	330.87	4.75	-58.90
C[NH+](C)CC1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004697039	1	44	0.0	-63.68	330.94	4.76	-58.92
C[NH+]1CCC(NC(=O)CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004697059	0	42	0.0	-68.35	337.72	0.71	-67.64
C[NH+]1CCC(NC(=O)CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004697059	1	42	0.0	-68.38	337.78	0.73	-67.65
O=C(CCC1=N[N-]N=N1)NCCC[N@@H+]1CCCOCC1	REAL250004697096	0	42	0.0	-63.84	323.62	1.97	-61.87
O=C(CCC1=N[N-]N=N1)NCCC[N@H+]1CCCOCC1	REAL250004697096	1	42	0.0	-66.44	320.90	1.79	-64.65
O=C(CCC1=NN=N[N-]1)NCCC[N@@H+]1CCCOCC1	REAL250004697096	1	42	0.0	-63.86	323.68	1.98	-61.88
O=C(CCC1=NN=N[N-]1)NCCC[N@H+]1CCCOCC1	REAL250004697096	1	42	0.0	-66.44	320.95	1.81	-64.63
C=CC[N@@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004697146	0	39	0.0	-58.21	298.98	5.14	-53.07
C=CC[N@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004697146	1	39	0.0	-59.08	300.31	5.17	-53.91
C=CC[N@@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004697146	1	39	0.0	-58.26	299.04	5.16	-53.10
C=CC[N@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004697146	1	39	0.0	-59.14	300.36	5.19	-53.95
CCCC1=[NH+]C=CN1CCCNC(=O)CCC1=N[N-]N=N1	REAL250004697166	1	42	0.0	-58.08	342.90	4.56	-53.52
CCCC1=[NH+]C=CN1CCCNC(=O)CCC1=NN=N[N-]1	REAL250004697166	1	42	0.0	-58.06	342.96	4.57	-53.49
C=CC[N@@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004697180	0	39	0.0	-58.21	298.98	5.14	-53.07
C=CC[N@H+]1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004697180	1	39	0.0	-59.08	300.31	5.17	-53.91
C=CC[N@@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004697180	1	39	0.0	-58.26	299.04	5.16	-53.10
C=CC[N@H+]1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004697180	1	39	0.0	-59.14	300.36	5.19	-53.95
C[NH+]1CC23CCCC2(CN(C(=O)CCC2=N[N-]N=N2)C3)C1	REAL250004697195	0	43	0.0	-69.06	319.34	4.77	-64.29
C[NH+]1CC23CCCC2(CN(C(=O)CCC2=NN=N[N-]2)C3)C1	REAL250004697195	1	43	0.0	-69.08	319.40	4.78	-64.30
C[N@@H+]1CCC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2C1	REAL250004697220	0	39	0.0	-68.63	312.85	4.91	-63.72
C[N@H+]1CCC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2C1	REAL250004697220	1	39	0.0	-68.63	312.81	4.91	-63.72
C[N@@H+]1CCC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2C1	REAL250004697220	1	39	0.0	-68.62	312.91	4.93	-63.69
C[N@H+]1CCC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2C1	REAL250004697220	1	39	0.0	-68.63	312.87	4.93	-63.70
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@@H+]1C1CC1	REAL250004697236	0	39	0.0	-57.86	295.44	4.69	-53.17
CC1CN(C(=O)CCC2=N[N-]N=N2)CC[N@H+]1C1CC1	REAL250004697236	1	39	0.0	-56.82	296.33	4.37	-52.45
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@@H+]1C1CC1	REAL250004697236	1	39	0.0	-57.90	295.50	4.70	-53.20
CC1CN(C(=O)CCC2=NN=N[N-]2)CC[N@H+]1C1CC1	REAL250004697236	1	39	0.0	-56.82	296.39	4.38	-52.44
C[NH+](C)[C@@H]1COC[C@H]1CNC(=O)CCC1=N[N-]N=N1	REAL250004697284	0	39	0.0	-63.19	307.33	0.85	-62.34
C[NH+](C)[C@@H]1COC[C@H]1CNC(=O)CCC1=NN=N[N-]1	REAL250004697284	1	39	0.0	-63.21	307.38	0.86	-62.35
C[NH+](C)CCCCCCNC(=O)CCC1=N[N-]N=N1	REAL250004697289	0	43	0.0	-63.57	341.62	4.09	-59.48
C[NH+](C)CCCCCCNC(=O)CCC1=NN=N[N-]1	REAL250004697289	1	43	0.0	-63.52	341.68	4.10	-59.42
C[N@@H+]1CC(NC(=O)CCC2=N[N-]N=N2)CC12CCC2	REAL250004697290	0	39	0.0	-55.96	302.48	2.95	-53.01
C[N@H+]1CC(NC(=O)CCC2=N[N-]N=N2)CC12CCC2	REAL250004697290	1	39	0.0	-56.46	302.14	2.95	-53.51
C[N@@H+]1CC(NC(=O)CCC2=NN=N[N-]2)CC12CCC2	REAL250004697290	1	39	0.0	-55.90	302.54	2.96	-52.94
C[N@H+]1CC(NC(=O)CCC2=NN=N[N-]2)CC12CCC2	REAL250004697290	1	39	0.0	-56.47	302.20	2.97	-53.50
C[NH+](C)C1CCCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004697314	0	41	0.0	-57.51	303.52	4.82	-52.69
C[NH+](C)C1CCCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004697314	1	41	0.0	-57.59	303.58	4.84	-52.75
CCC1=[NH+]C=CN1CC(C)NC(=O)CCC1=N[N-]N=N1	REAL250004697327	1	39	0.0	-54.42	324.00	3.95	-50.47
CCC1=[NH+]C=CN1CC(C)NC(=O)CCC1=NN=N[N-]1	REAL250004697327	1	39	0.0	-54.44	324.06	3.97	-50.47
C[N@@H+]1C[C@@H]2CCN(C(=O)CCC3=N[N-]N=N3)[C@@H]2C1	REAL250004697328	0	36	0.0	-60.46	278.49	3.49	-56.97
C[N@H+]1C[C@@H]2CCN(C(=O)CCC3=N[N-]N=N3)[C@@H]2C1	REAL250004697328	1	36	0.0	-59.29	278.83	3.49	-55.80
C[N@@H+]1C[C@@H]2CCN(C(=O)CCC3=NN=N[N-]3)[C@@H]2C1	REAL250004697328	1	36	0.0	-60.44	278.55	3.50	-56.94
C[N@H+]1C[C@@H]2CCN(C(=O)CCC3=NN=N[N-]3)[C@@H]2C1	REAL250004697328	1	36	0.0	-59.33	278.88	3.51	-55.82
C[NH+](C)[C@@H]1COC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004697329	0	36	0.0	-62.87	287.82	0.36	-62.51
C[NH+](C)[C@@H]1COC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004697329	1	36	0.0	-62.86	287.87	0.37	-62.49
O=C(CCC1=N[N-]N=N1)N[C@H]1CCC[N@@H+](C2CCCC2)C1	REAL250004697356	0	45	0.0	-60.87	338.73	4.73	-56.14
O=C(CCC1=N[N-]N=N1)N[C@H]1CCC[N@H+](C2CCCC2)C1	REAL250004697356	1	45	0.0	-60.77	334.74	5.27	-55.50
O=C(CCC1=NN=N[N-]1)N[C@H]1CCC[N@@H+](C2CCCC2)C1	REAL250004697356	1	45	0.0	-60.88	338.79	4.74	-56.14
O=C(CCC1=NN=N[N-]1)N[C@H]1CCC[N@H+](C2CCCC2)C1	REAL250004697356	1	45	0.0	-60.82	334.79	5.28	-55.54
C[N@@H+]1CC2CC1CC2NC(=O)CCC1=N[N-]N=N1	REAL250004697368	0	36	0.0	-61.34	280.95	2.54	-58.80
C[N@H+]1CC2CC1CC2NC(=O)CCC1=N[N-]N=N1	REAL250004697368	1	36	0.0	-61.75	272.75	2.94	-58.81
C[N@@H+]1CC2CC1CC2NC(=O)CCC1=NN=N[N-]1	REAL250004697368	1	36	0.0	-61.33	281.01	2.55	-58.78
C[N@H+]1CC2CC1CC2NC(=O)CCC1=NN=N[N-]1	REAL250004697368	1	36	0.0	-61.72	272.81	2.96	-58.76
C[NH+](C)CCCN(CCC(N)=O)C(=O)CCC1=N[N-]N=N1	REAL250004697526	0	44	0.0	-65.03	352.87	1.59	-63.44
C[NH+](C)CCCN(CCC(N)=O)C(=O)CCC1=NN=N[N-]1	REAL250004697526	1	44	0.0	-65.04	352.93	1.60	-63.44
O=C(CCC1=N[N-]N=N1)N[C@@H]1COC[C@H]1[NH+]1CCCC1	REAL250004697535	0	40	0.0	-60.51	306.62	1.03	-59.48
O=C(CCC1=NN=N[N-]1)N[C@@H]1COC[C@H]1[NH+]1CCCC1	REAL250004697535	1	40	0.0	-60.50	306.68	1.05	-59.45
COC1=CC(C)=[NH+]C(C)=C1NC(=O)CCC1=N[N-]N=N1	REAL250004697545	1	36	0.0	-53.96	304.61	2.09	-51.87
COC1=CC(C)=[NH+]C(C)=C1NC(=O)CCC1=NN=N[N-]1	REAL250004697545	1	36	0.0	-53.92	304.67	2.11	-51.81
CC(C)(CC[NH+]1CCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004697557	0	44	0.0	-64.55	329.64	3.94	-60.61
CC(C)(CC[NH+]1CCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004697557	1	44	0.0	-64.51	329.70	3.96	-60.55
C[NH+](C)CCN(CCO)C(=O)CCC1=N[N-]N=N1	REAL250004697591	0	38	0.0	-57.15	302.96	0.81	-56.34
C[NH+](C)CCN(CCO)C(=O)CCC1=NN=N[N-]1	REAL250004697591	1	38	0.0	-57.17	303.02	0.82	-56.35
O=C(CCC1=N[N-]N=N1)N1CC[N@@H+]2CCCC2C12CCC2	REAL250004697598	0	43	0.0	-59.34	310.14	4.99	-54.35
O=C(CCC1=N[N-]N=N1)N1CC[N@H+]2CCCC2C12CCC2	REAL250004697598	1	43	0.0	-59.36	309.85	5.17	-54.19
O=C(CCC1=NN=N[N-]1)N1CC[N@@H+]2CCCC2C12CCC2	REAL250004697598	1	43	0.0	-59.35	310.20	5.01	-54.34
O=C(CCC1=NN=N[N-]1)N1CC[N@H+]2CCCC2C12CCC2	REAL250004697598	1	43	0.0	-59.39	309.91	5.19	-54.20
CC(C)(C)[N@@H+]1CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004697660	0	44	0.0	-58.01	325.58	3.58	-54.43
CC(C)(C)[N@H+]1CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004697660	1	44	0.0	-58.06	325.58	3.58	-54.48
CC(C)(C)[N@@H+]1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004697660	1	44	0.0	-58.05	325.64	3.60	-54.45
CC(C)(C)[N@H+]1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004697660	1	44	0.0	-58.05	325.64	3.60	-54.45
C[NH+](C)C[C@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004697702	0	41	0.0	-55.28	329.91	4.85	-50.43
C[NH+](C)C[C@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004697702	1	41	0.0	-55.32	329.96	4.87	-50.45
CN(C)C1=CC=C(CCNC(=O)CCC2=NN=N[N-]2)C=[NH+]1	REAL250004697706	1	40	0.0	-56.41	329.99	3.64	-52.77
C[N@@H+]1CC(NC(=O)CCC2=N[N-]N=N2)CC12CCCC2	REAL250004697707	0	42	0.0	-56.30	315.92	3.42	-52.88
C[N@H+]1CC(NC(=O)CCC2=N[N-]N=N2)CC12CCCC2	REAL250004697707	1	42	0.0	-56.95	315.79	3.62	-53.33
C[N@@H+]1CC(NC(=O)CCC2=NN=N[N-]2)CC12CCCC2	REAL250004697707	1	42	0.0	-56.34	315.98	3.44	-52.90
C[N@H+]1CC(NC(=O)CCC2=NN=N[N-]2)CC12CCCC2	REAL250004697707	1	42	0.0	-56.96	315.84	3.64	-53.32
C[N@@H+]1CC(NC(=O)CCC2=N[N-]N=N2)CC12CCOCC2	REAL250004697739	0	43	0.0	-58.66	316.33	1.63	-57.03
C[N@H+]1CC(NC(=O)CCC2=N[N-]N=N2)CC12CCOCC2	REAL250004697739	1	43	0.0	-58.97	321.18	1.54	-57.43
C[N@@H+]1CC(NC(=O)CCC2=NN=N[N-]2)CC12CCOCC2	REAL250004697739	1	43	0.0	-58.70	316.39	1.64	-57.06
C[N@H+]1CC(NC(=O)CCC2=NN=N[N-]2)CC12CCOCC2	REAL250004697739	1	43	0.0	-58.99	321.24	1.56	-57.43
O=C(CCC1=NN=N[N-]1)NC1=CN2C=[NH+]C=C2C=C1	REAL250004697763	1	30	0.0	-60.33	264.46	4.52	-55.81
C[C@@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)CCC1=N[N-]N=N1	REAL250004697782	0	42	0.0	-57.73	313.43	1.15	-56.58
C[C@@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)CCC1=N[N-]N=N1	REAL250004697782	1	42	0.0	-58.44	310.58	1.50	-56.94
C[C@@H]1C[N@H+](CCO)[C@@H](C)CN1C(=O)CCC1=NN=N[N-]1	REAL250004697782	1	42	0.0	-57.74	313.49	1.16	-56.58
C[C@@H]1C[N@@H+](CCO)[C@@H](C)CN1C(=O)CCC1=NN=N[N-]1	REAL250004697782	1	42	0.0	-58.46	310.63	1.51	-56.95
C[NH+](C)CCC1CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004697818	0	42	0.0	-61.93	326.45	3.29	-58.64
C[NH+](C)CCC1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004697818	1	42	0.0	-61.92	326.51	3.31	-58.61
C[NH+](C)C[C@@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004697827	0	41	0.0	-55.29	329.86	4.85	-50.44
C[NH+](C)C[C@@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004697827	1	41	0.0	-55.35	329.92	4.86	-50.49
O=C(CCC1=N[N-]N=N1)NCC[NH+]1CC2CC2C1	REAL250004697847	0	36	0.0	-61.16	291.40	2.87	-58.29
O=C(CCC1=NN=N[N-]1)NCC[NH+]1CC2CC2C1	REAL250004697847	1	36	0.0	-61.18	291.46	2.89	-58.29
CC1=CC(C)=[NH+]C(NNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004697857	1	34	0.0	-50.09	289.29	3.02	-47.07
CC1=CC(C)=[NH+]C(NNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004697857	1	34	0.0	-50.10	289.35	3.04	-47.06
O=C(CCC1=N[N-]N=N1)NCC1CCCC2=[NH+]C=CN21	REAL250004697907	1	37	0.0	-54.23	297.31	3.81	-50.42
O=C(CCC1=NN=N[N-]1)NCC1CCCC2=[NH+]C=CN21	REAL250004697907	1	37	0.0	-54.24	297.37	3.82	-50.42
C[NH+](C)CC1CC2(CCN2C(=O)CCC2=N[N-]N=N2)C1	REAL250004697944	0	42	0.0	-62.17	328.18	4.96	-57.21
C[NH+](C)CC1CC2(CCN2C(=O)CCC2=NN=N[N-]2)C1	REAL250004697944	1	42	0.0	-62.16	328.24	4.97	-57.19
O=C(CCC1=N[N-]N=N1)NCC1CCCC2=[NH+]C=CN21	REAL250004698047	1	37	0.0	-54.23	297.31	3.81	-50.42
O=C(CCC1=NN=N[N-]1)NCC1CCCC2=[NH+]C=CN21	REAL250004698047	1	37	0.0	-54.24	297.37	3.82	-50.42
C[NH+](C)[C@H]1CCCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004698058	0	41	0.0	-57.50	303.57	4.81	-52.69
C[NH+](C)[C@H]1CCCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004698058	1	41	0.0	-57.56	303.63	4.83	-52.73
C[N@@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1C1COC1	REAL250004698091	0	40	0.0	-65.27	301.65	2.09	-63.18
C[N@H+]1CCN(C(=O)CCC2=N[N-]N=N2)CC1C1COC1	REAL250004698091	1	40	0.0	-65.05	302.42	1.96	-63.09
C[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1C1COC1	REAL250004698091	1	40	0.0	-65.29	301.70	2.10	-63.19
C[N@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1C1COC1	REAL250004698091	1	40	0.0	-65.06	302.48	1.98	-63.08
C[NH+](C)C1CN(C(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004698108	0	41	0.0	-65.58	313.42	4.48	-61.10
C[NH+](C)C1CN(C(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004698108	1	41	0.0	-65.56	313.47	4.49	-61.07
CCC[N@H+](CCNC(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004698199	0	43	0.0	-59.64	321.45	3.14	-56.50
CCC[N@@H+](CCNC(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004698199	1	43	0.0	-59.40	322.41	3.24	-56.16
CCC[N@H+](CCNC(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004698199	1	43	0.0	-59.64	321.51	3.16	-56.48
CCC[N@@H+](CCNC(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004698199	1	43	0.0	-59.36	322.47	3.25	-56.11
C[N@@H+]1CCC(NC(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004698239	0	41	0.0	-62.40	308.51	3.59	-58.81
C[N@H+]1CCC(NC(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004698239	1	41	0.0	-62.42	308.50	3.59	-58.83
C[N@@H+]1CCC(NC(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004698239	1	41	0.0	-62.36	308.57	3.61	-58.75
C[N@H+]1CCC(NC(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004698239	1	41	0.0	-62.35	308.56	3.61	-58.74
C[C@@H](C[NH+]1CCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004698241	0	38	0.0	-59.00	300.06	3.35	-55.65
C[C@@H](C[NH+]1CCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004698241	1	38	0.0	-59.02	300.11	3.36	-55.66
C1=CC2=C(N3CCC(C4=NN=N[N-]4)C3)[NH+]=CN=C2N1	REAL250004698732	1	31	0.0	-50.23	251.99	3.30	-46.93
CC(C)C1=[NH+]C=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698736	1	36	0.0	-55.17	287.67	3.68	-51.49
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C2CC2)=[NH+]1	REAL250004698740	1	37	0.0	-45.24	296.39	4.16	-41.08
CCC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C)=[NH+]1	REAL250004698747	0	36	0.0	-52.41	290.34	3.90	-48.51
CC1=[NH+]C2=C(CCCC2)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698764	1	40	0.0	-47.87	303.87	5.10	-42.77
C1CC1C1=NC(N2CCC(C3=NN=N[N-]3)C2)=C2CCCC2=[NH+]1	REAL250004698787	1	41	0.0	-47.65	317.32	5.90	-41.75
CCC1=[NH+]C(C)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698842	0	36	0.0	-51.12	289.99	3.85	-47.27
CCC1=CNC2=NC=[NH+]C(N3CCC(C4=NN=N[N-]4)C3)=C12	REAL250004698918	1	37	0.0	-47.82	299.88	5.22	-42.60
CCC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(CC)=[NH+]1	REAL250004698927	0	39	0.0	-49.53	311.44	4.58	-44.95
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C2CCC2)=[NH+]1	REAL250004698932	1	40	0.0	-50.11	314.64	5.14	-44.97
CCC(C)C1=[NH+]C(C)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698974	0	42	0.0	-50.07	326.57	5.05	-45.02
CN(C)C1=[NH+]C=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698985	0	35	0.0	-48.98	279.41	4.37	-44.61
CCC(C)C1=[NH+]C=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698987	1	39	0.0	-55.94	305.88	4.33	-51.61
C1=CC2=[NH+]C=CC(N3CCC(C4=NN=N[N-]4)C3)=C2C=C1	REAL250004698989	0	34	0.0	-46.44	269.76	3.79	-42.65
C1=CC2=[NH+]C=CC(N3CCC(C4=N[N-]N=N4)C3)=C2C=C1	REAL250004698989	1	34	0.0	-46.45	269.69	3.78	-42.67
C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(N2CCCC2)=[NH+]1	REAL250004698995	0	39	0.0	-48.33	303.63	3.95	-44.38
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=C([N+](=O)[O-])C=[NH+]1	REAL250004698996	1	33	0.0	-55.65	278.76	4.16	-51.49
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(CC2CC2)=[NH+]1	REAL250004698997	0	40	0.0	-51.81	320.39	5.60	-46.21
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=C([N+](=O)[O-])C(C)=[NH+]1	REAL250004699001	0	36	0.0	-66.55	295.94	3.59	-62.96
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=C([N+](=O)[O-])C(C)=[NH+]1	REAL250004699001	1	36	0.0	-66.56	296.00	3.61	-62.95
C[NH+](C)CCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699150	0	39	0.0	-74.56	318.95	1.46	-73.10
C[NH+](C)CCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699150	1	39	0.0	-74.59	319.02	1.47	-73.12
FC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C2=NC=CC=C12	REAL250004699522	0	37	0.0	-45.84	298.11	6.62	-39.22
FC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C2=NC=CC=C12	REAL250004699522	1	37	0.0	-48.47	304.73	6.17	-42.30
C1=NN(C2=CC=CC=C2)N=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699523	1	38	0.0	-47.17	314.15	5.38	-41.79
C1=NN(C2=CC=CC=C2)N=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699523	1	38	0.0	-49.38	314.18	5.50	-43.88
O=C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCC2=CC=CC=C21	REAL250004699525	1	40	0.0	-47.21	311.29	5.94	-41.27
O=C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CCC2=CC=CC=C21	REAL250004699525	1	40	0.0	-43.56	312.09	5.92	-37.64
CCCN(CCC)C(=O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699526	1	44	0.0	-47.79	337.91	5.68	-42.11
CCCN(CCC)C(=O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699526	1	44	0.0	-46.46	337.87	5.67	-40.79
CCCCCNC(=O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699527	1	41	0.0	-45.46	321.80	3.46	-42.00
CCCCCNC(=O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699527	1	41	0.0	-49.20	321.26	3.45	-45.75
CCCCCCNC(=O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699528	1	44	0.0	-49.34	342.94	4.26	-45.08
CCCCCCNC(=O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699528	1	44	0.0	-45.31	343.74	4.23	-41.08
CCCCCC(C)NC(=O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699529	1	47	0.0	-49.24	362.69	5.27	-43.97
CCCCCC(C)NC(=O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699529	1	47	0.0	-49.07	362.57	5.28	-43.79
C1=CC2=CC=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=C2C=C1	REAL250004699530	0	38	0.0	-46.25	299.05	7.78	-38.47
C1=CC2=CC=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=C2C=C1	REAL250004699530	1	38	0.0	-44.85	300.38	7.82	-37.03
C1=CC2=CC=CC(C[N@@H+]3CCC(C4=N[N-]N=N4)C3)=C2C=C1	REAL250004699530	1	38	0.0	-46.21	298.98	7.76	-38.45
C1=CC2=CC=CC(C[N@H+]3CCC(C4=N[N-]N=N4)C3)=C2C=C1	REAL250004699530	1	38	0.0	-44.82	300.31	7.81	-37.01
FC1=CC=CC=C1OCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699531	0	36	0.0	-49.94	292.00	5.58	-44.36
FC1=CC=CC=C1OCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699531	1	36	0.0	-52.69	293.56	5.36	-47.33
CC1=NC2=CC=CC=C2N=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699532	0	39	0.0	-47.34	312.67	4.50	-42.84
CC1=NC2=CC=CC=C2N=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699532	1	39	0.0	-48.16	310.26	4.79	-43.37
CC(C)C(C)NC(=O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699533	1	41	0.0	-49.15	314.69	3.47	-45.68
CC(C)C(C)NC(=O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699533	1	41	0.0	-44.85	310.71	3.16	-41.69
COC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699534	0	36	0.0	-45.00	287.96	4.85	-40.15
COC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699534	1	36	0.0	-45.57	284.99	4.86	-40.71
COC(=O)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699535	0	38	0.0	-51.87	313.26	6.21	-45.66
COC(=O)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699535	1	38	0.0	-49.85	310.28	6.21	-43.64
CC(C(=O)N1CCC(C)CC1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699538	0	45	0.0	-40.49	332.77	5.20	-35.29
CC(C(=O)N1CCC(C)CC1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699538	1	45	0.0	-48.03	331.53	5.21	-42.82
COC(=O)C1=C(C)OC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699540	0	38	0.0	-49.43	314.81	5.18	-44.25
COC(=O)C1=C(C)OC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699540	1	38	0.0	-50.76	315.73	5.27	-45.49
CC(C)(C)OCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699541	0	42	0.0	-46.88	319.28	1.62	-45.26
CC(C)(C)OCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699541	1	42	0.0	-47.04	316.01	1.92	-45.12
OC(COCC1=CC=CO1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699542	0	40	0.0	-52.68	326.12	1.54	-51.14
OC(COCC1=CC=CO1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699542	1	40	0.0	-52.76	322.31	1.87	-50.89
NC(=O)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699543	0	36	0.0	-57.64	292.40	2.32	-55.32
NC(=O)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699543	1	36	0.0	-57.56	292.23	2.31	-55.25
CC(C(=O)NC(=O)NC1CC1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699544	1	40	0.0	-59.12	319.60	2.67	-56.45
CC(C(=O)NC(=O)NC1CC1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699544	1	40	0.0	-67.71	319.59	2.65	-65.06
FC1=CC=C(SCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699547	0	36	0.0	-52.30	305.15	6.93	-45.37
FC1=CC=C(SCC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699547	1	36	0.0	-53.09	305.91	7.00	-46.09
FC1=CC=C(SCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699547	1	36	0.0	-52.27	305.08	6.91	-45.36
FC1=CC=C(SCC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699547	1	36	0.0	-53.03	305.83	6.99	-46.04
FC1=CC=CC=C1SCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699548	0	36	0.0	-54.17	305.30	6.97	-47.20
FC1=CC=CC=C1SCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699548	1	36	0.0	-50.49	304.56	6.88	-43.61
CCCC(C)NC(=O)C(C)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699549	0	44	0.0	-43.99	335.43	4.20	-39.79
CCCC(C)NC(=O)C(C)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699549	1	44	0.0	-53.13	336.64	4.21	-48.92
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CC(C)CCNC(=O)C(C)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699608	1	44	0.0	-49.52	333.53	3.75	-45.77
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COC1=CC=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699615	0	39	0.0	-51.42	309.98	5.70	-45.72
COC1=CC=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699615	1	39	0.0	-51.36	309.42	5.72	-45.64
COC1=CC=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699615	1	39	0.0	-51.35	309.91	5.68	-45.67
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C1=CC=C(SCC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699907	1	36	0.0	-49.68	298.70	6.87	-42.81
ClC1=CC=C(CCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699908	0	38	0.0	-49.73	318.46	7.69	-42.04
ClC1=CC=C(CCC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699908	1	38	0.0	-49.64	318.32	7.70	-41.94
ClC1=CC=C(CCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699908	1	38	0.0	-49.70	318.39	7.68	-42.02
ClC1=CC=C(CCC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699908	1	38	0.0	-49.60	318.25	7.68	-41.92
CCC(C1=CC=C(F)C=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699909	0	38	0.0	-49.58	299.26	6.94	-42.64
CCC(C1=CC=C(F)C=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699909	1	38	0.0	-49.02	298.38	6.83	-42.19
CCC(C1=CC=C(F)C=C1F)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699911	0	38	0.0	-44.12	298.27	6.96	-37.16
CCC(C1=CC=C(F)C=C1F)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699911	1	38	0.0	-44.12	296.44	6.92	-37.20
CC1=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004699912	0	34	0.0	-52.29	284.39	4.12	-48.17
CC1=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004699912	1	34	0.0	-53.30	283.44	4.19	-49.11
CC1=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004699912	1	34	0.0	-52.28	284.32	4.12	-48.16
CC1=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004699912	1	34	0.0	-53.25	283.37	4.18	-49.07
CCOC(=O)CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699913	0	40	0.0	-50.25	318.87	5.88	-44.37
CCOC(=O)CCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699913	1	40	0.0	-50.26	318.89	5.85	-44.41
CCOC(=O)CCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699913	1	40	0.0	-50.21	318.81	5.87	-44.34
CCOC(=O)CCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699913	1	40	0.0	-50.23	318.82	5.83	-44.40
N#CC1=CC=C(OCCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699914	0	40	0.0	-54.56	331.23	6.38	-48.18
N#CC1=CC=C(OCCC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699914	1	40	0.0	-54.29	330.78	6.35	-47.94
N#CC1=CC=C(OCCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699914	1	40	0.0	-54.51	331.16	6.38	-48.13
N#CC1=CC=C(OCCC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699914	1	40	0.0	-54.26	330.71	6.35	-47.91
NS(=O)(=O)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699915	0	33	0.0	-59.99	276.92	-1.67	-61.66
NS(=O)(=O)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699915	1	33	0.0	-59.80	277.64	-1.54	-61.34
NS(=O)(=O)CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699915	1	33	0.0	-59.95	276.85	-1.67	-61.62
NS(=O)(=O)CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699915	1	33	0.0	-59.71	277.57	-1.54	-61.25
C1=CC2=CC=C(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)C=C2C=C1	REAL250004699916	0	38	0.0	-46.45	304.57	7.83	-38.62
C1=CC2=CC=C(C[N@H+]3CCC(C4=NN=N[N-]4)C3)C=C2C=C1	REAL250004699916	1	38	0.0	-46.97	301.45	7.80	-39.17
C1=CC2=CC=C(C[N@@H+]3CCC(C4=N[N-]N=N4)C3)C=C2C=C1	REAL250004699916	1	38	0.0	-46.43	304.50	7.81	-38.62
C1=CC2=CC=C(C[N@H+]3CCC(C4=N[N-]N=N4)C3)C=C2C=C1	REAL250004699916	1	38	0.0	-46.92	301.38	7.79	-39.13
CCOC(=O)CCCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699917	0	43	0.0	-50.06	340.37	6.63	-43.43
CCOC(=O)CCCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699917	1	43	0.0	-50.82	341.10	6.76	-44.06
CCOC(=O)CCCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699917	1	43	0.0	-50.05	340.30	6.62	-43.43
CCOC(=O)CCCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699917	1	43	0.0	-50.76	341.02	6.75	-44.01
CCCC(C(=O)OCC)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699918	1	40	0.0	-40.18	309.41	5.77	-34.41
CCCC(C(=O)OCC)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699918	1	40	0.0	-43.59	309.19	5.72	-37.87
FC(F)OC1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699919	0	36	0.0	-45.15	290.62	5.38	-39.77
FC(F)OC1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699919	1	36	0.0	-44.81	294.64	5.24	-39.57
FC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004699920	0	32	0.0	-55.33	270.60	5.66	-49.67
FC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004699920	1	32	0.0	-55.34	270.73	5.68	-49.66
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCCCCC1	REAL250004699921	0	45	0.0	-45.05	324.29	6.14	-38.91
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCCCCC1	REAL250004699921	1	45	0.0	-45.44	326.41	5.87	-39.57
ClC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699922	0	31	0.0	-51.19	270.52	4.14	-47.05
ClC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699922	1	31	0.0	-48.29	270.68	4.42	-43.87
ClC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004699923	1	31	0.0	-55.87	284.97	4.63	-51.24
ClC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004699923	1	31	0.0	-53.87	284.19	4.64	-49.23
O=C1C=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)OC=C1O	REAL250004699924	1	32	0.0	-64.00	271.08	1.66	-62.34
O=C1C=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)OC=C1O	REAL250004699924	1	32	0.0	-63.51	267.34	1.74	-61.77
CCS(=O)(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699925	1	34	0.0	-57.34	283.66	0.99	-56.35
CCS(=O)(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699925	1	34	0.0	-57.31	283.67	0.99	-56.32
C1=CC2=CC=C(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)N=C2C=C1	REAL250004699926	0	37	0.0	-45.49	299.10	5.93	-39.56
C1=CC2=CC=C(C[N@H+]3CCC(C4=NN=N[N-]4)C3)N=C2C=C1	REAL250004699926	1	37	0.0	-47.02	298.49	6.30	-40.72
FC(F)OC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699927	0	36	0.0	-49.48	297.34	5.13	-44.35
FC(F)OC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699927	1	36	0.0	-48.88	294.73	5.14	-43.74
CC1=NC2=CC=CC=C2C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699928	0	40	0.0	-49.50	314.89	6.52	-42.98
CC1=NC2=CC=CC=C2C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699928	1	40	0.0	-52.44	317.49	6.51	-45.93
CC1=NC2=CC=CC=C2C(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699928	1	40	0.0	-49.42	314.82	6.51	-42.91
CC1=NC2=CC=CC=C2C(C[N@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699928	1	40	0.0	-52.43	317.43	6.50	-45.93
FC(F)(F)COCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699929	0	35	0.0	-50.12	295.61	3.86	-46.26
FC(F)(F)COCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699929	1	35	0.0	-50.28	295.18	3.84	-46.44
FC(F)(F)COCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699929	1	35	0.0	-50.08	295.54	3.86	-46.22
FC(F)(F)COCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699929	1	35	0.0	-50.26	295.10	3.83	-46.43
C1=CC=C2C(=C1)CCCC2[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699930	0	39	0.0	-39.70	286.89	6.96	-32.74
C1=CC=C2C(=C1)CCCC2[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699930	1	39	0.0	-45.95	287.96	7.02	-38.93
C1=CC=C2C(=C1)CCCC2[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699930	1	39	0.0	-39.65	286.82	6.96	-32.69
C1=CC=C2C(=C1)CCCC2[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699930	1	39	0.0	-45.97	287.89	7.00	-38.97
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OCC1CCCO1	REAL250004699931	0	40	0.0	-44.00	307.49	3.40	-40.60
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OCC1CCCO1	REAL250004699931	1	40	0.0	-45.42	309.65	3.24	-42.18
CC1=CC=C(C(O)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699932	0	39	0.0	-48.35	305.18	4.30	-44.05
CC1=CC=C(C(O)C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699932	1	39	0.0	-49.90	308.41	4.07	-45.83
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC(Cl)=C1	REAL250004699933	0	36	0.0	-50.25	301.28	4.15	-46.10
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC(Cl)=C1	REAL250004699933	1	36	0.0	-50.41	303.69	3.85	-46.56
ClC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004699934	0	31	0.0	-52.34	269.96	4.22	-48.12
ClC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004699934	1	31	0.0	-52.34	269.98	4.24	-48.10
CC1=CC=C(C(O)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004699935	0	42	0.0	-48.45	320.94	4.83	-43.62
CC1=CC=C(C(O)C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004699935	1	42	0.0	-47.75	320.09	4.46	-43.29
CC(C)(C)C1CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699936	0	50	0.0	-45.57	348.63	7.99	-37.58
CC(C)(C)C1CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699936	1	50	0.0	-45.54	347.91	7.95	-37.59
CC(C)(C)C1CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699936	1	50	0.0	-45.53	348.55	7.97	-37.56
CC(C)(C)C1CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699936	1	50	0.0	-45.52	347.84	7.94	-37.58
N#CCSCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699937	0	33	0.0	-55.98	285.80	5.22	-50.76
N#CCSCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699937	1	33	0.0	-56.87	285.58	5.27	-51.60
N#CCSCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699937	1	33	0.0	-55.98	285.73	5.21	-50.77
N#CCSCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699937	1	33	0.0	-56.81	285.50	5.27	-51.54
ClC1=CN=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699938	0	31	0.0	-44.85	267.25	4.43	-40.42
ClC1=CN=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699938	1	31	0.0	-45.02	267.06	4.37	-40.65
C(CN1CCOCC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699940	0	41	0.0	-48.67	308.90	1.87	-46.80
C(CN1CCOCC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699940	1	41	0.0	-49.72	307.89	1.92	-47.80
C(CN1CCOCC1)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699940	1	41	0.0	-48.62	308.83	1.85	-46.77
C(CN1CCOCC1)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699940	1	41	0.0	-49.70	307.82	1.90	-47.80
CC1=NC(C)=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004699941	0	34	0.0	-45.44	285.35	4.09	-41.35
CC1=NC(C)=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004699941	1	34	0.0	-46.24	283.55	4.08	-42.16
CC1=CC=CC(C(C)[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699942	0	38	0.0	-45.15	295.54	6.88	-38.27
CC1=CC=CC(C(C)[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699942	1	38	0.0	-42.58	295.66	6.97	-35.61
CC1=CC=CC(C(C)[N@@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699942	1	38	0.0	-45.08	295.47	6.87	-38.21
CC1=CC=CC(C(C)[N@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699942	1	38	0.0	-42.49	295.59	6.96	-35.53
ClC1=CC=C(Cl)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699943	0	32	0.0	-45.27	288.63	6.61	-38.66
ClC1=CC=C(Cl)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699943	1	32	0.0	-42.59	288.42	6.64	-35.95
CN(C)C1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699944	0	40	0.0	-41.84	309.73	5.75	-36.09
CN(C)C1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699944	1	40	0.0	-40.33	307.68	5.63	-34.70
CN(C)C1=CC=CC=C1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699944	1	40	0.0	-41.80	309.66	5.75	-36.05
CN(C)C1=CC=CC=C1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699944	1	40	0.0	-40.31	307.60	5.61	-34.70
CC1=CC(C(O)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC(C)=C1	REAL250004699945	0	42	0.0	-48.31	326.58	4.94	-43.37
CC1=CC(C(O)C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC(C)=C1	REAL250004699945	1	42	0.0	-48.21	326.62	5.04	-43.17
C1=CC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=C1OCC2	REAL250004699946	0	40	0.0	-51.21	315.88	6.20	-45.01
C1=CC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=C1OCC2	REAL250004699946	1	40	0.0	-52.86	315.86	6.26	-46.60
C1=CC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=CC2=C1OCC2	REAL250004699946	1	40	0.0	-51.12	315.81	6.20	-44.92
C1=CC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)=CC2=C1OCC2	REAL250004699946	1	40	0.0	-52.84	315.78	6.25	-46.59
CC(C)S(=O)(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699947	1	37	0.0	-56.79	300.90	1.62	-55.17
CC(C)S(=O)(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699947	1	37	0.0	-62.68	300.31	1.68	-61.00
COC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699948	0	35	0.0	-45.51	285.19	2.28	-43.23
COC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699948	1	35	0.0	-46.82	286.00	2.57	-44.25
OCCCCCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699949	0	41	0.0	-48.76	316.99	3.19	-45.57
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CC1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C2C=C1	REAL250004699982	0	41	0.0	-43.36	310.38	8.16	-35.20
CC1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C2C=C1	REAL250004699982	1	41	0.0	-43.65	312.02	8.09	-35.56
CC1=C(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C2=CC=CC=C2C=C1	REAL250004699982	1	41	0.0	-43.34	310.31	8.15	-35.19
CC1=C(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C2=CC=CC=C2C=C1	REAL250004699982	1	41	0.0	-43.63	311.95	8.07	-35.56
C1=CN(C2CCCC2)N=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699983	1	42	0.0	-41.86	325.41	5.94	-35.92
C1=CN(C2CCCC2)N=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699983	1	42	0.0	-43.85	323.86	5.99	-37.86
CC1=CSC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699984	0	31	0.0	-43.61	265.65	3.40	-40.21
CC1=CSC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699984	1	31	0.0	-42.99	263.09	3.32	-39.67
CC1=C(C)SC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699985	0	34	0.0	-42.29	286.54	4.14	-38.15
CC1=C(C)SC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699985	1	34	0.0	-42.62	282.01	4.03	-38.59
OC(COC1CCOCC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699986	0	44	0.0	-50.52	338.53	0.70	-49.82
OC(COC1CCOCC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699986	1	44	0.0	-50.97	338.56	0.71	-50.26
C1=CC2=NSN=C2C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699987	0	33	0.0	-49.35	277.61	3.98	-45.37
C1=CC2=NSN=C2C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699987	1	33	0.0	-45.81	280.94	3.92	-41.89
CCOC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004699988	0	38	0.0	-44.89	304.12	3.94	-40.95
CCOC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004699988	1	38	0.0	-44.11	304.95	4.09	-40.02
CS(=O)(=O)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699989	1	34	0.0	-58.74	283.68	0.90	-57.84
CS(=O)(=O)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699989	1	34	0.0	-58.75	283.71	0.89	-57.86
N#CC1=CC=CC(OCCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699990	0	40	0.0	-54.45	330.79	6.37	-48.08
N#CC1=CC=CC(OCCC[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699990	1	40	0.0	-55.34	330.75	6.41	-48.93
N#CC1=CC=CC(OCCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699990	1	40	0.0	-54.41	330.72	6.36	-48.05
N#CC1=CC=CC(OCCC[N@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699990	1	40	0.0	-55.29	330.68	6.41	-48.88
COC(=O)C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004699991	1	35	0.0	-40.91	299.23	5.34	-35.57
COC(=O)C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004699991	1	35	0.0	-46.29	299.48	5.25	-41.04
N#CC1=CC=C(C(O)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699992	0	37	0.0	-56.21	305.81	3.94	-52.27
N#CC1=CC=C(C(O)C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699992	1	37	0.0	-56.86	308.50	3.78	-53.08
CS(=O)(=O)CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699993	0	37	0.0	-57.75	305.18	1.68	-56.07
CS(=O)(=O)CCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699993	1	37	0.0	-59.86	305.14	1.72	-58.14
CS(=O)(=O)CCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699993	1	37	0.0	-57.69	305.11	1.68	-56.01
CS(=O)(=O)CCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699993	1	37	0.0	-59.83	305.07	1.71	-58.12
CCN(C)C(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699994	0	38	0.0	-55.19	298.26	3.86	-51.33
CCN(C)C(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699994	1	38	0.0	-56.76	297.25	3.90	-52.86
CCN(C)C(=O)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699994	1	38	0.0	-55.16	298.19	3.85	-51.31
CCN(C)C(=O)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004699994	1	38	0.0	-56.71	297.18	3.89	-52.82
CC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)CS(C)(=O)=O	REAL250004699995	0	37	0.0	-59.09	296.38	1.77	-57.32
CC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)CS(C)(=O)=O	REAL250004699995	1	37	0.0	-56.04	295.08	1.76	-54.28
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1OCCCO1	REAL250004699996	0	37	0.0	-46.15	286.29	3.16	-42.99
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1OCCCO1	REAL250004699996	1	37	0.0	-46.55	285.80	3.13	-43.42
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1OCCCO1	REAL250004699996	1	37	0.0	-46.13	286.22	3.15	-42.98
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1OCCCO1	REAL250004699996	1	37	0.0	-46.53	285.74	3.13	-43.40
CN(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004699997	0	40	0.0	-50.49	310.88	6.30	-44.19
CN(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004699997	1	40	0.0	-49.41	310.27	6.34	-43.07
CN(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004699997	1	40	0.0	-50.45	310.81	6.29	-44.16
CN(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004699997	1	40	0.0	-49.34	310.19	6.33	-43.01
CCC1=NOC(C)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699998	0	37	0.0	-48.96	291.48	4.86	-44.10
CCC1=NOC(C)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004699998	1	37	0.0	-51.31	293.59	4.99	-46.32
COC(=O)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700001	0	35	0.0	-51.21	305.09	5.45	-45.76
COC(=O)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700001	1	35	0.0	-52.16	305.04	5.53	-46.63
CCN(CC(C)C#N)C(=O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700003	1	42	0.0	-57.23	330.39	5.10	-52.13
CCN(CC(C)C#N)C(=O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700003	1	42	0.0	-52.09	330.97	5.10	-46.99
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CC(C1=CC=CC(Cl)=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700055	0	35	0.0	-44.89	290.57	6.72	-38.17
CC(C1=CC=CC(Cl)=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700055	1	35	0.0	-44.41	289.34	6.73	-37.68
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OC(CC1=CC=CC=C1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700057	1	39	0.0	-49.28	307.50	4.36	-44.92
CC1=NC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700058	0	31	0.0	-46.25	265.05	3.58	-42.67
CC1=NC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700058	1	31	0.0	-46.58	265.38	3.55	-43.03
NC(=O)NC(=O)OCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700059	0	37	0.0	-60.55	305.87	-0.44	-60.99
NC(=O)NC(=O)OCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700059	1	37	0.0	-62.44	305.65	-0.38	-62.82
NC(=O)NC(=O)OCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700059	1	37	0.0	-60.52	305.80	-0.44	-60.96
NC(=O)NC(=O)OCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700059	1	37	0.0	-62.39	305.58	-0.39	-62.78
COCCC(C1=CC=CC=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700060	0	42	0.0	-46.20	326.05	5.85	-40.35
COCCC(C1=CC=CC=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700060	1	42	0.0	-44.17	326.35	5.93	-38.24
COCCC(C1=CC=CC=C1)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700060	1	42	0.0	-46.16	325.99	5.84	-40.32
COCCC(C1=CC=CC=C1)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700060	1	42	0.0	-44.13	326.27	5.93	-38.20
COC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700061	0	36	0.0	-51.88	303.41	5.38	-46.50
COC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700061	1	36	0.0	-51.96	303.61	5.41	-46.55
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CS(=O)(=O)CC1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700062	1	38	0.0	-56.50	296.53	2.58	-53.92
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COC1=CC(C#N)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700066	1	37	0.0	-52.77	308.17	5.37	-47.40
CCS(=O)(=O)NCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700067	0	39	0.0	-56.66	320.07	0.42	-56.24
CCS(=O)(=O)NCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700067	1	39	0.0	-58.98	320.09	0.39	-58.59
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CC1=NC=CN1CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700069	1	38	0.0	-56.33	301.70	5.76	-50.57
CC1=NC=CN1CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700069	1	38	0.0	-56.85	301.72	5.72	-51.13
CC1=NC=CN1CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700069	1	38	0.0	-56.26	301.63	5.75	-50.51
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COC1=CC=C(C#N)C=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700073	0	37	0.0	-52.84	308.09	5.48	-47.36
COC1=CC=C(C#N)C=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700073	1	37	0.0	-49.83	308.23	5.38	-44.45
O=S1(=O)CCCN1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700075	0	37	0.0	-56.75	302.23	0.92	-55.83
O=S1(=O)CCCN1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700075	1	37	0.0	-51.34	302.25	0.95	-50.39
O=S1(=O)CCC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700076	0	38	0.0	-63.43	304.36	1.99	-61.44
O=S1(=O)CCC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700076	1	38	0.0	-64.18	303.92	2.03	-62.15
O=S1(=O)CCC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700076	1	38	0.0	-63.42	304.29	1.97	-61.45
O=S1(=O)CCC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700076	1	38	0.0	-64.20	303.84	2.03	-62.17
OC1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004700077	0	37	0.0	-45.31	272.41	0.99	-44.32
OC1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004700077	1	37	0.0	-46.68	272.01	0.94	-45.74
OC1(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004700077	1	37	0.0	-45.22	272.34	0.97	-44.25
OC1(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004700077	1	37	0.0	-46.65	271.94	0.93	-45.72
CC1=NC=CN1CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700078	0	38	0.0	-56.90	301.79	5.72	-51.18
CC1=NC=CN1CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700078	1	38	0.0	-56.33	301.70	5.76	-50.57
CC1=NC=CN1CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700078	1	38	0.0	-56.85	301.72	5.72	-51.13
CC1=NC=CN1CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700078	1	38	0.0	-56.26	301.63	5.75	-50.51
COCC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700079	0	39	0.0	-47.42	311.19	5.23	-42.19
COCC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700079	1	39	0.0	-46.62	310.50	5.27	-41.35
N#CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700080	0	32	0.0	-61.08	274.07	4.10	-56.98
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CC1=NC=CN1CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700084	0	41	0.0	-55.00	323.22	6.49	-48.51
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FC(F)(F)CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700085	0	34	0.0	-49.29	281.18	5.28	-44.01
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CC(C)CSCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700086	0	41	0.0	-46.31	326.75	6.85	-39.46
CC(C)CSCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700086	1	41	0.0	-47.27	326.53	6.91	-40.36
CC(C)CSCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700086	1	41	0.0	-46.26	326.68	6.85	-39.41
CC(C)CSCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700086	1	41	0.0	-47.19	326.46	6.90	-40.29
COC1=NC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700087	1	35	0.0	-53.65	299.29	2.73	-50.92
COC1=NC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700087	1	35	0.0	-52.00	298.61	2.79	-49.21
COC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700088	0	36	0.0	-45.00	287.96	4.85	-40.15
COC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700088	1	36	0.0	-45.57	284.99	4.86	-40.71
O=C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCC1	REAL250004700089	0	36	0.0	-47.32	280.04	3.49	-43.83
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CC(C)(C)OC(=O)NCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700092	0	42	0.0	-52.16	325.14	2.39	-49.77
CC(C)(C)OC(=O)NCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700092	1	42	0.0	-51.19	325.41	2.35	-48.84
CC1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004700093	0	34	0.0	-43.78	286.92	4.10	-39.68
CC1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004700093	1	34	0.0	-40.82	285.56	4.06	-36.76
COC1=CC=CC(OCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700094	0	40	0.0	-50.18	314.35	4.85	-45.33
COC1=CC=CC(OCC[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700094	1	40	0.0	-52.24	316.83	4.59	-47.65
COC1=CC=CC=C1CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700095	0	42	0.0	-45.59	329.85	6.51	-39.08
COC1=CC=CC=C1CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700095	1	42	0.0	-46.86	329.81	6.53	-40.33
COC1=CC=CC=C1CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700095	1	42	0.0	-45.53	329.78	6.50	-39.03
COC1=CC=CC=C1CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700095	1	42	0.0	-46.82	329.75	6.52	-40.30
CC(C)C1=CC=C(C(C)[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700096	0	44	0.0	-42.09	332.92	8.14	-33.95
CC(C)C1=CC=C(C(C)[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700096	1	44	0.0	-42.29	334.25	8.13	-34.16
CC(C)C1=CC=C(C(C)[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700096	1	44	0.0	-42.01	332.85	8.13	-33.88
CC(C)C1=CC=C(C(C)[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700096	1	44	0.0	-42.29	334.18	8.11	-34.18
CC1=CC(F)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700098	0	35	0.0	-48.62	279.37	6.31	-42.31
CC1=CC(F)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700098	1	35	0.0	-48.62	279.29	6.32	-42.30
C1=CC(CCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700099	0	35	0.0	-47.58	291.72	6.10	-41.48
C1=CC(CCC[N@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700099	1	35	0.0	-47.52	291.48	6.10	-41.42
C1=CC(CCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700099	1	35	0.0	-47.61	291.66	6.08	-41.53
C1=CC(CCC[N@H+]2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700099	1	35	0.0	-47.50	291.41	6.09	-41.41
CCOC(=O)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700100	0	37	0.0	-49.87	297.88	5.10	-44.77
CCOC(=O)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700100	1	37	0.0	-50.75	297.40	5.05	-45.70
CCOC(=O)CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700100	1	37	0.0	-49.87	297.81	5.09	-44.78
CCOC(=O)CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700100	1	37	0.0	-50.69	297.33	5.06	-45.63
COC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700101	0	36	0.0	-47.55	286.76	4.92	-42.63
COC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700101	1	36	0.0	-48.16	287.22	4.82	-43.34
ClC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700102	0	29	0.0	-45.38	266.07	5.32	-40.06
ClC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700102	1	29	0.0	-46.92	263.88	5.34	-41.58
CC(C)(C)OC(=O)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700103	0	43	0.0	-49.74	330.45	6.21	-43.53
CC(C)(C)OC(=O)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700103	1	43	0.0	-49.63	330.45	6.16	-43.47
CC(C)(C)OC(=O)CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700103	1	43	0.0	-49.67	330.39	6.19	-43.48
CC(C)(C)OC(=O)CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700103	1	43	0.0	-49.55	330.38	6.15	-43.40
CC(C)(C)OC(=O)CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700104	0	46	0.0	-49.19	351.92	6.99	-42.20
CC(C)(C)OC(=O)CCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700104	1	46	0.0	-49.23	351.95	6.95	-42.28
CC(C)(C)OC(=O)CCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700104	1	46	0.0	-49.17	351.86	6.97	-42.20
CC(C)(C)OC(=O)CCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700104	1	46	0.0	-49.19	351.88	6.94	-42.25
CCOC(=O)C(CC(C)C)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700105	1	43	0.0	-40.27	323.98	5.95	-34.32
CCOC(=O)C(CC(C)C)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700105	1	43	0.0	-40.25	326.30	6.17	-34.08
COC(=O)C(C(C)C)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700106	1	37	0.0	-39.16	282.03	4.62	-34.54
COC(=O)C(C(C)C)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700106	1	37	0.0	-39.61	281.70	4.61	-35.00
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCCCO1	REAL250004700107	0	40	0.0	-46.19	304.27	4.30	-41.89
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCCCO1	REAL250004700107	1	40	0.0	-45.87	306.02	4.10	-41.77
C1=CC(CCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700108	0	37	0.0	-51.34	296.35	5.37	-45.97
C1=CC(CCC[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700108	1	37	0.0	-52.08	297.07	5.50	-46.58
C1=CC(CCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004700108	1	37	0.0	-51.33	296.28	5.37	-45.96
C1=CC(CCC[N@H+]2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004700108	1	37	0.0	-52.06	297.00	5.50	-46.56
CC1(C)CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700110	0	44	0.0	-45.78	313.78	6.89	-38.89
CC1(C)CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700110	1	44	0.0	-45.62	313.92	6.91	-38.71
CC1(C)CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700110	1	44	0.0	-45.76	313.71	6.87	-38.89
CC1(C)CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700110	1	44	0.0	-45.64	313.85	6.91	-38.73
ClC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700111	1	31	0.0	-49.59	270.51	4.23	-45.36
ClC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700111	1	31	0.0	-44.69	270.27	4.39	-40.30
CC(C1=NC2=CC=CC=C2O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700112	0	37	0.0	-50.37	300.50	3.17	-47.20
CC(C1=NC2=CC=CC=C2O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700112	1	37	0.0	-42.22	299.38	3.20	-39.02
CC1=CC=CC(CCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700114	0	41	0.0	-47.28	322.94	7.82	-39.46
CC1=CC=CC(CCC[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700114	1	41	0.0	-47.25	322.90	7.84	-39.41
CC1=CC=CC(CCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700114	1	41	0.0	-47.21	322.88	7.81	-39.40
CC1=CC=CC(CCC[N@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700114	1	41	0.0	-47.23	322.83	7.83	-39.40
CN1CCCC([N@@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700115	0	36	0.0	-51.54	272.41	3.10	-48.44
CN1CCCC([N@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700115	1	36	0.0	-51.33	272.49	3.17	-48.16
C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)SC2=CC=CC=C12	REAL250004700117	0	35	0.0	-44.61	296.41	7.13	-37.48
C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)SC2=CC=CC=C12	REAL250004700117	1	35	0.0	-46.57	295.99	7.20	-39.37
O[C@@H](C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(Cl)C=C1	REAL250004700118	0	36	0.0	-51.13	304.10	3.94	-47.19
O[C@@H](C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(Cl)C=C1	REAL250004700118	1	36	0.0	-51.72	299.58	4.20	-47.52
CC(CN1CCOCC1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700119	0	41	0.0	-44.64	304.29	1.91	-42.73
CC(CN1CCOCC1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700119	1	41	0.0	-43.70	297.85	3.41	-40.29
CC(CN1CCOCC1)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700119	1	41	0.0	-44.57	304.23	1.89	-42.68
CC(CN1CCOCC1)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700119	1	41	0.0	-43.65	297.78	3.40	-40.25
O[C@@H](C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(Cl)C=C1	REAL250004700120	0	36	0.0	-51.13	304.10	3.94	-47.19
O[C@@H](C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(Cl)C=C1	REAL250004700120	1	36	0.0	-51.72	299.58	4.20	-47.52
C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=C1CCC2	REAL250004700121	0	39	0.0	-45.27	303.13	7.43	-37.84
C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=C1CCC2	REAL250004700121	1	39	0.0	-44.65	300.93	7.45	-37.20
FC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700123	0	32	0.0	-47.76	275.15	6.09	-41.67
FC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700123	1	32	0.0	-50.73	277.94	6.11	-44.62
FCC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700124	0	35	0.0	-47.02	286.45	6.37	-40.65
FCC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700124	1	35	0.0	-47.65	285.16	6.43	-41.22
CC1=CN=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700125	1	31	0.0	-42.42	266.34	3.59	-38.83
CC1=CN=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700125	1	31	0.0	-42.64	263.31	3.53	-39.11
CC(C)C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004700130	1	37	0.0	-45.61	297.00	2.44	-43.17
CC(C)C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004700130	1	37	0.0	-42.94	296.79	2.34	-40.60
OCC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700131	0	36	0.0	-47.76	290.08	2.95	-44.81
OCC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700131	1	36	0.0	-47.84	290.55	2.87	-44.97
CCCC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700132	0	41	0.0	-44.66	321.66	7.84	-36.82
CCCC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700132	1	41	0.0	-44.93	322.13	7.76	-37.17
C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=C1COC2	REAL250004700133	0	37	0.0	-49.61	294.03	4.85	-44.76
C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=C1COC2	REAL250004700133	1	37	0.0	-49.34	292.14	4.83	-44.51
O[C@H](C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(Cl)C=C1	REAL250004700134	0	36	0.0	-50.65	301.75	4.08	-46.57
O[C@H](C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(Cl)C=C1	REAL250004700134	1	36	0.0	-51.62	303.63	3.84	-47.78
FC1=CC=CC(CCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700135	0	38	0.0	-49.69	308.46	7.25	-42.44
FC1=CC=CC(CCC[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700135	1	38	0.0	-50.60	307.90	7.24	-43.36
FC1=CC=CC(CCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700135	1	38	0.0	-49.66	308.39	7.23	-42.43
FC1=CC=CC(CCC[N@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700135	1	38	0.0	-50.54	307.84	7.23	-43.31
O=C1C=CC=CN1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700136	0	35	0.0	-55.25	284.28	4.69	-50.56
O=C1C=CC=CN1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700136	1	35	0.0	-58.91	283.78	4.73	-54.18
O=C1C=CC=CN1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700136	1	35	0.0	-55.20	284.21	4.68	-50.52
O=C1C=CC=CN1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700136	1	35	0.0	-58.86	283.71	4.72	-54.14
C(CN1CCOCC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700137	0	41	0.0	-48.67	308.90	1.87	-46.80
C(CN1CCOCC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700137	1	41	0.0	-49.72	307.89	1.92	-47.80
C(CN1CCOCC1)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700137	1	41	0.0	-48.62	308.83	1.85	-46.77
C(CN1CCOCC1)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700137	1	41	0.0	-49.70	307.82	1.90	-47.80
CCCN1C(C)=NN=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700138	1	40	0.0	-49.74	315.24	6.19	-43.55
CCCN1C(C)=NN=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700138	1	40	0.0	-51.26	318.59	6.12	-45.14
CN(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004700139	0	36	0.0	-54.67	296.98	0.61	-54.06
CN(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004700139	1	36	0.0	-50.55	296.25	0.67	-49.88
N#CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700140	0	33	0.0	-54.98	278.09	6.01	-48.97
N#CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700140	1	33	0.0	-56.02	276.96	5.92	-50.10
CC1=NOC(C)=C1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700141	0	37	0.0	-55.01	297.90	5.16	-49.85
CC1=NOC(C)=C1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700141	1	37	0.0	-56.47	297.86	5.26	-51.21
CC1=NOC(C)=C1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700141	1	37	0.0	-54.95	297.83	5.16	-49.79
CC1=NOC(C)=C1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700141	1	37	0.0	-56.42	297.79	5.24	-51.18
C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C(C2CC2)S1	REAL250004700143	1	35	0.0	-41.83	295.62	4.81	-37.02
C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C(C2CC2)S1	REAL250004700143	1	35	0.0	-44.40	293.92	5.14	-39.26
N#CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700144	0	32	0.0	-55.80	274.63	4.15	-51.65
N#CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700144	1	32	0.0	-50.71	274.39	4.30	-46.41
O=C(NCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700145	0	35	0.0	-56.23	300.53	2.12	-54.11
O=C(NCCC[N@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700145	1	35	0.0	-57.28	299.47	2.16	-55.12
COC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700146	0	35	0.0	-48.83	285.48	2.26	-46.57
COC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700146	1	35	0.0	-49.86	284.47	2.33	-47.53
COC(=O)C1=C(C)OC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700147	0	40	0.0	-53.60	318.70	4.85	-48.75
COC(=O)C1=C(C)OC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700147	1	40	0.0	-52.20	320.81	4.82	-47.38
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CC2CCC(C1)O2	REAL250004700148	0	42	0.0	-48.55	309.68	2.78	-45.77
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CC2CCC(C1)O2	REAL250004700148	1	42	0.0	-49.45	307.15	2.65	-46.80
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)N1CC2CCC(C1)O2	REAL250004700148	1	42	0.0	-48.53	309.61	2.77	-45.76
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)N1CC2CCC(C1)O2	REAL250004700148	1	42	0.0	-49.44	307.08	2.65	-46.79
CC1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)OC(=O)O1	REAL250004700149	0	31	0.0	-52.18	260.14	4.55	-47.63
CC1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)OC(=O)O1	REAL250004700149	1	31	0.0	-55.22	257.74	4.55	-50.67
COC1=CC(C)=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700151	0	38	0.0	-42.85	305.25	3.65	-39.20
COC1=CC(C)=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700151	1	38	0.0	-43.31	304.89	3.86	-39.45
COC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C#N	REAL250004700152	0	37	0.0	-56.35	307.58	5.27	-51.08
COC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C#N	REAL250004700152	1	37	0.0	-58.21	306.87	5.33	-52.88
CCCC(C(=O)OCC)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700153	1	40	0.0	-40.18	309.41	5.77	-34.41
CCCC(C(=O)OCC)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700153	1	40	0.0	-43.59	309.19	5.72	-37.87
CC1=NC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700154	0	34	0.0	-46.89	286.18	4.14	-42.75
CC1=NC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700154	1	34	0.0	-47.72	286.56	4.10	-43.62
CC1=NC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700154	1	34	0.0	-46.85	286.11	4.12	-42.73
CC1=NC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700154	1	34	0.0	-47.68	286.49	4.08	-43.60
N#CC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700155	0	33	0.0	-54.81	282.08	6.02	-48.79
N#CC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700155	1	33	0.0	-52.20	282.60	5.99	-46.21
CC(C)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700156	0	40	0.0	-43.09	313.14	5.63	-37.46
CC(C)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700156	1	40	0.0	-44.54	313.94	5.83	-38.71
CN(CCC#N)C(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700157	0	39	0.0	-60.43	318.58	4.38	-56.05
CN(CCC#N)C(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700157	1	39	0.0	-63.94	318.10	4.40	-59.54
CN(CCC#N)C(=O)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700157	1	39	0.0	-60.41	318.51	4.37	-56.04
CN(CCC#N)C(=O)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700157	1	39	0.0	-63.92	318.03	4.38	-59.54
C1=CN=C2SC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004700158	0	33	0.0	-49.20	286.63	3.26	-45.94
C1=CN=C2SC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004700158	1	33	0.0	-50.21	285.61	3.21	-47.00
CCCCC(CC)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700159	0	43	0.0	-45.37	312.16	6.60	-38.77
CCCCC(CC)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700159	1	43	0.0	-44.82	312.36	6.81	-38.01
CCCCC(CC)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700159	1	43	0.0	-45.36	312.09	6.60	-38.76
CCCCC(CC)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700159	1	43	0.0	-44.77	312.29	6.80	-37.97
FC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004700160	0	32	0.0	-49.78	268.19	5.73	-44.05
FC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004700160	1	32	0.0	-50.51	271.18	5.72	-44.79
CCOC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OCC	REAL250004700161	0	39	0.0	-40.92	298.40	3.84	-37.08
CCOC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OCC	REAL250004700161	1	39	0.0	-40.86	298.40	3.84	-37.02
CCC(C1=CC=C(F)C=C1F)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700162	0	38	0.0	-44.12	298.27	6.96	-37.16
CCC(C1=CC=C(F)C=C1F)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700162	1	38	0.0	-44.12	296.44	6.92	-37.20
OC(CCC1=CC=CC=C1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700163	0	42	0.0	-47.92	330.22	4.99	-42.93
OC(CCC1=CC=CC=C1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700163	1	42	0.0	-48.41	332.16	4.74	-43.67
FC(F)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700165	0	35	0.0	-50.16	291.41	6.55	-43.61
FC(F)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700165	1	35	0.0	-51.24	291.91	6.47	-44.77
C1=CC=C(COCCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700166	0	42	0.0	-48.01	335.93	6.44	-41.57
C1=CC=C(COCCC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700166	1	42	0.0	-48.65	335.46	6.49	-42.16
C1=CC=C(COCCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700166	1	42	0.0	-47.94	335.86	6.44	-41.50
C1=CC=C(COCCC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700166	1	42	0.0	-48.59	335.39	6.49	-42.10
ClC1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700167	0	32	0.0	-39.97	272.23	6.11	-33.86
ClC1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700167	1	32	0.0	-45.17	271.72	6.08	-39.09
FC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700168	0	32	0.0	-48.18	275.62	6.10	-42.08
FC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700168	1	32	0.0	-49.33	278.42	6.13	-43.20
COC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004700169	0	36	0.0	-53.88	293.60	4.91	-48.97
COC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004700169	1	36	0.0	-53.94	293.81	4.93	-49.01
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700170	0	29	0.0	-50.62	244.33	0.86	-49.76
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700170	1	29	0.0	-50.84	244.30	0.96	-49.88
CC(C)(C)OC(=O)NCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700171	0	42	0.0	-52.16	325.14	2.39	-49.77
CC(C)(C)OC(=O)NCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700171	1	42	0.0	-51.19	325.41	2.35	-48.84
ClC1=CC=C(Cl)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700172	0	32	0.0	-45.27	288.63	6.61	-38.66
ClC1=CC=C(Cl)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700172	1	32	0.0	-42.59	288.42	6.64	-35.95
CSC1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700173	0	36	0.0	-44.25	295.06	6.57	-37.68
CSC1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700173	1	36	0.0	-43.33	295.05	6.55	-36.78
O=C1CCC([N@@H+]2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004700174	0	32	0.0	-57.64	254.81	0.39	-57.25
O=C1CCC([N@H+]2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004700174	1	32	0.0	-50.05	254.64	0.41	-49.64
CCOC(=O)C(C)(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700175	0	38	0.0	-48.02	299.72	2.59	-45.43
CCOC(=O)C(C)(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700175	1	38	0.0	-43.37	297.39	2.84	-40.53
C[Si](C)(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700176	0	41	0.0	-46.31	321.16	9.02	-37.29
C[Si](C)(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700176	1	41	0.0	-51.51	322.12	9.12	-42.39
C[Si](C)(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700176	1	41	0.0	-46.30	321.09	9.02	-37.28
C[Si](C)(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700176	1	41	0.0	-51.46	322.05	9.11	-42.35
ClC1=CC=CC=C1CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700177	0	38	0.0	-47.24	314.16	7.51	-39.73
ClC1=CC=CC=C1CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700177	1	38	0.0	-45.20	314.12	7.54	-37.66
ClC1=CC=CC=C1CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700177	1	38	0.0	-47.21	314.09	7.50	-39.71
ClC1=CC=CC=C1CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700177	1	38	0.0	-45.12	314.06	7.53	-37.59
CN(C)C(=O)OCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700181	0	36	0.0	-48.88	286.14	2.88	-46.00
CN(C)C(=O)OCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700181	1	36	0.0	-50.02	289.12	2.95	-47.07
O=C(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCCC1	REAL250004700182	0	42	0.0	-53.35	317.35	4.92	-48.43
O=C(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCCC1	REAL250004700182	1	42	0.0	-55.89	318.08	4.98	-50.91
O=C(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)N1CCCCC1	REAL250004700182	1	42	0.0	-53.30	317.27	4.90	-48.40
O=C(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)N1CCCCC1	REAL250004700182	1	42	0.0	-55.89	318.01	4.98	-50.91
ClC1=CC=C2CCC([N@@H+]3CCC(C4=NN=N[N-]4)C3)C2=C1	REAL250004700183	0	36	0.0	-49.00	295.88	7.09	-41.91
ClC1=CC=C2CCC([N@H+]3CCC(C4=NN=N[N-]4)C3)C2=C1	REAL250004700183	1	36	0.0	-43.38	295.74	7.02	-36.36
CC1=CC=C(CCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700185	0	41	0.0	-48.21	322.82	7.86	-40.35
CC1=CC=C(CCC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700185	1	41	0.0	-47.20	322.99	7.85	-39.35
CC1=CC=C(CCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700185	1	41	0.0	-48.18	322.75	7.85	-40.33
CC1=CC=C(CCC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700185	1	41	0.0	-47.15	322.93	7.84	-39.31
CN(C)C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700186	0	39	0.0	-49.62	307.37	5.38	-44.24
CN(C)C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700186	1	39	0.0	-48.59	307.25	5.48	-43.11
C1=C(C2CC2)N=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700187	1	35	0.0	-42.74	295.39	4.86	-37.88
C1=C(C2CC2)N=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700187	1	35	0.0	-46.17	294.20	4.80	-41.37
CC(C1=NN=NN1C1CC1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700188	1	37	0.0	-47.31	298.65	3.50	-43.81
CC(C1=NN=NN1C1CC1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700188	1	37	0.0	-53.95	298.95	3.48	-50.47
CCCCCCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700189	0	44	0.0	-45.39	335.31	4.29	-41.10
CCCCCCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700189	1	44	0.0	-46.06	333.83	4.37	-41.69
CN1CCN(C(=O)CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700190	0	44	0.0	-51.16	333.70	2.39	-48.77
CN1CCN(C(=O)CC[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700190	1	44	0.0	-51.19	333.58	2.37	-48.82
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700191	0	38	0.0	-44.75	297.03	6.76	-37.99
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700191	1	38	0.0	-44.46	295.64	6.82	-37.64
CCC(C(=O)OC(C)(C)C)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700192	1	43	0.0	-42.57	320.46	6.04	-36.53
CCC(C(=O)OC(C)(C)C)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700192	1	43	0.0	-48.98	320.79	6.08	-42.90
FC1=CC=CC=C1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700193	0	35	0.0	-47.99	286.12	6.50	-41.49
FC1=CC=CC=C1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700193	1	35	0.0	-46.99	285.41	6.46	-40.53
FC1=CC=CC=C1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700193	1	35	0.0	-47.98	286.05	6.50	-41.48
FC1=CC=CC=C1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700193	1	35	0.0	-46.95	285.34	6.45	-40.50
CC1(CCCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)OCCO1	REAL250004700194	0	43	0.0	-47.54	329.98	4.62	-42.92
CC1(CCCC[N@H+]2CCC(C3=NN=N[N-]3)C2)OCCO1	REAL250004700194	1	43	0.0	-48.42	329.46	4.63	-43.79
CC1(CCCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)OCCO1	REAL250004700194	1	43	0.0	-47.51	329.91	4.61	-42.90
CC1(CCCC[N@H+]2CCC(C3=N[N-]N=N3)C2)OCCO1	REAL250004700194	1	43	0.0	-48.40	329.39	4.63	-43.77
O=C1NC2=CC=CC=C2CCC1[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700195	0	40	0.0	-42.79	304.65	4.88	-37.91
O=C1NC2=CC=CC=C2CCC1[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700195	1	40	0.0	-42.26	303.87	4.89	-37.37
O=C1OC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC12CC2	REAL250004700196	0	36	0.0	-55.78	287.65	5.37	-50.41
O=C1OC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC12CC2	REAL250004700196	1	36	0.0	-54.37	286.30	5.35	-49.02
O=C(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)NC1=CC=CN=C1	REAL250004700197	0	38	0.0	-54.94	308.68	2.86	-52.08
O=C(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)NC1=CC=CN=C1	REAL250004700197	1	38	0.0	-59.79	309.39	2.98	-56.81
O=C(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)NC1=CC=CN=C1	REAL250004700197	1	38	0.0	-54.89	308.61	2.85	-52.04
O=C(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)NC1=CC=CN=C1	REAL250004700197	1	38	0.0	-59.75	309.32	2.97	-56.78
FC1=CC=C(Cl)C=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700199	1	32	0.0	-43.29	274.65	5.91	-37.38
FC1=CC=C(Cl)C=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700199	1	32	0.0	-44.07	281.17	6.22	-37.85
FC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700200	0	32	0.0	-53.74	280.49	6.10	-47.64
FC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700200	1	32	0.0	-53.75	280.62	6.12	-47.63
CC(C)(C)[Si](C)(C)OCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700201	0	47	0.0	-48.72	355.56	7.78	-40.94
CC(C)(C)[Si](C)(C)OCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700201	1	47	0.0	-47.72	358.85	7.58	-40.14
O=[N+]([O-])C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004700202	0	34	0.0	-65.48	290.64	6.23	-59.25
O=[N+]([O-])C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004700202	1	34	0.0	-65.52	290.83	6.25	-59.27
CC1COCCN1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700203	0	41	0.0	-49.15	300.77	1.44	-47.71
CC1COCCN1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700203	1	41	0.0	-47.92	303.71	1.73	-46.19
CC1COCCN1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700203	1	41	0.0	-49.15	300.70	1.43	-47.72
CC1COCCN1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700203	1	41	0.0	-47.93	303.64	1.73	-46.20
FC(F)C(F)(F)COCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700204	0	35	0.0	-48.91	295.27	4.45	-44.46
FC(F)C(F)(F)COCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700204	1	35	0.0	-50.52	297.96	4.31	-46.21
FC1=CC=CC(Cl)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700205	1	32	0.0	-44.11	274.09	6.02	-38.09
FC1=CC=CC(Cl)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700205	1	32	0.0	-43.19	276.11	6.06	-37.13
CNC(=O)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700206	0	39	0.0	-57.94	314.32	3.82	-54.12
CNC(=O)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700206	1	39	0.0	-57.83	314.15	3.81	-54.02
FC1=C(Cl)C=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700207	0	32	0.0	-48.64	278.03	6.16	-42.48
FC1=C(Cl)C=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700207	1	32	0.0	-50.95	280.98	6.16	-44.79
CC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)NC(=O)OC(C)(C)C	REAL250004700208	0	45	0.0	-48.12	344.41	3.71	-44.41
CC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)NC(=O)OC(C)(C)C	REAL250004700208	1	45	0.0	-48.29	339.84	4.40	-43.89
CC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)NC(=O)OC(C)(C)C	REAL250004700208	1	45	0.0	-48.05	344.34	3.71	-44.34
CC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)NC(=O)OC(C)(C)C	REAL250004700208	1	45	0.0	-48.28	339.77	4.39	-43.89
CN(C)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700209	0	40	0.0	-45.35	308.73	5.89	-39.46
CN(C)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700209	1	40	0.0	-44.24	307.91	5.97	-38.27
CC1CN(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004700210	0	41	0.0	-48.77	308.88	1.92	-46.85
CC1CN(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004700210	1	41	0.0	-48.83	308.78	1.90	-46.93
CC1CN(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004700210	1	41	0.0	-48.72	308.80	1.92	-46.80
CC1CN(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004700210	1	41	0.0	-48.79	308.70	1.90	-46.89
ClC1=CC=C(C=CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700211	0	36	0.0	-49.80	307.85	7.48	-42.32
ClC1=CC=C(C=CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700211	1	36	0.0	-50.28	306.45	7.51	-42.77
CC(C(=O)NC1(C#N)CCC1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700212	1	40	0.0	-53.84	319.04	3.10	-50.74
CC(C(=O)NC1(C#N)CCC1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700212	1	40	0.0	-50.03	319.22	3.17	-46.86
FC1=CC=CC(F)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700213	1	32	0.0	-41.37	265.34	5.60	-35.77
FC1=CC=CC(F)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700213	1	32	0.0	-40.56	265.46	5.49	-35.07
C(C1CCC2(CCCCC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700214	0	46	0.0	-43.61	333.27	6.65	-36.96
C(C1CCC2(CCCCC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700214	1	46	0.0	-43.19	335.39	6.41	-36.78
CC(C1=CC=CC(C#N)=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700215	0	36	0.0	-51.06	293.49	6.58	-44.48
CC(C1=CC=CC(C#N)=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700215	1	36	0.0	-54.19	294.81	6.58	-47.61
FC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004700216	0	32	0.0	-53.84	280.49	6.10	-47.74
FC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004700216	1	32	0.0	-53.88	280.63	6.13	-47.75
CCN1C=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700217	0	38	0.0	-51.07	304.49	5.03	-46.04
CCN1C=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700217	1	38	0.0	-54.09	303.81	5.09	-49.00
CCN1C=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004700217	1	38	0.0	-50.99	304.42	5.02	-45.97
CCN1C=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004700217	1	38	0.0	-54.06	303.74	5.08	-48.98
C(C1CCC2(CCCC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700218	0	43	0.0	-41.73	314.90	5.67	-36.06
C(C1CCC2(CCCC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700218	1	43	0.0	-43.37	315.34	5.89	-37.48
FC1=CC(Cl)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700219	1	32	0.0	-48.93	278.52	6.18	-42.75
FC1=CC(Cl)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700219	1	32	0.0	-49.69	281.50	6.17	-43.52
CC(C)OCCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700220	0	42	0.0	-47.98	324.22	2.08	-45.90
CC(C)OCCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700220	1	42	0.0	-47.67	327.34	1.81	-45.86
FC1=CC(F)=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700221	0	32	0.0	-51.59	268.94	5.64	-45.95
FC1=CC(F)=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700221	1	32	0.0	-51.30	270.78	5.69	-45.61
CCC1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700222	0	38	0.0	-44.59	288.05	6.79	-37.80
CCC1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700222	1	38	0.0	-42.59	290.39	6.88	-35.71
CCC1=CC=CC=C1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700222	1	38	0.0	-44.54	287.98	6.78	-37.76
CCC1=CC=CC=C1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700222	1	38	0.0	-42.53	290.32	6.88	-35.65
CC(C)(C)OC(=O)N1CC([N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700223	1	43	0.0	-55.26	333.15	4.25	-51.01
CC(C)(C)OC(=O)N1CC([N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700223	1	43	0.0	-54.78	334.51	4.33	-50.45
ClC1=CN=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700224	0	31	0.0	-44.85	267.25	4.43	-40.42
ClC1=CN=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700224	1	31	0.0	-45.02	267.06	4.37	-40.65
CC1(C)CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700226	0	39	0.0	-41.85	296.59	4.37	-37.48
CC1(C)CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700226	1	39	0.0	-43.89	294.06	4.71	-39.18
CC1(C)CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700226	1	39	0.0	-41.84	296.52	4.35	-37.49
CC1(C)CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700226	1	39	0.0	-43.81	293.99	4.71	-39.10
CC1=CC(C#N)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700227	0	36	0.0	-54.10	293.73	6.62	-47.48
CC1=CC(C#N)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700227	1	36	0.0	-54.02	293.65	6.63	-47.39
FC1=CC=C(Cl)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700228	0	32	0.0	-45.94	278.30	6.16	-39.78
FC1=CC=C(Cl)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700228	1	32	0.0	-43.17	278.09	6.19	-36.98
CC1=CC(F)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700229	0	35	0.0	-48.62	279.37	6.31	-42.31
CC1=CC(F)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700229	1	35	0.0	-48.62	279.29	6.32	-42.30
N#CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700230	0	33	0.0	-53.20	289.98	6.42	-46.78
N#CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700230	1	33	0.0	-54.93	292.78	6.46	-48.47
CC[NH+](CC)CCCN1CCC(C2=N[N-]N=N2)C1	REAL250004700231	0	42	0.0	-59.45	309.58	3.40	-56.05
CC[NH+](CC)CCCN1CCC(C2=NN=N[N-]2)C1	REAL250004700231	1	42	0.0	-59.47	309.64	3.41	-56.06
CC[NH+](CC)CCCN1CCC(C2=N[N-]N=N2)C1	REAL250004700232	0	42	0.0	-59.45	309.58	3.40	-56.05
CC[NH+](CC)CCCN1CCC(C2=NN=N[N-]2)C1	REAL250004700232	1	42	0.0	-59.47	309.64	3.41	-56.06
CCC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700233	0	38	0.0	-45.31	299.02	6.94	-38.37
CCC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700233	1	38	0.0	-44.87	300.63	6.97	-37.90
C1=CC=C(CCCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700235	0	41	0.0	-49.33	322.47	7.99	-41.34
C1=CC=C(CCCC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700235	1	41	0.0	-48.89	323.68	8.05	-40.84
C1=CC=C(CCCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700235	1	41	0.0	-49.31	322.39	7.97	-41.34
C1=CC=C(CCCC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700235	1	41	0.0	-48.87	323.60	8.05	-40.82
N#CC1=CC(Cl)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700236	1	33	0.0	-48.41	292.97	6.40	-42.01
N#CC1=CC(Cl)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700236	1	33	0.0	-55.65	293.44	6.34	-49.31
C1=CC=C(C2CC2[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700237	0	36	0.0	-47.21	278.17	6.87	-40.34
C1=CC=C(C2CC2[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700237	1	36	0.0	-49.66	287.32	6.96	-42.70
C1=CC=C(C2CC2[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700237	1	36	0.0	-47.14	278.10	6.86	-40.28
C1=CC=C(C2CC2[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700237	1	36	0.0	-49.64	287.25	6.94	-42.70
CC1=CC=C(F)C=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700238	0	35	0.0	-46.83	280.76	6.27	-40.56
CC1=CC=C(F)C=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700238	1	35	0.0	-45.92	280.69	6.33	-39.59
C(C[NH+]1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700239	0	40	0.0	-57.17	295.59	3.43	-53.74
C(C[NH+]1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700239	1	40	0.0	-57.14	295.51	3.41	-53.73
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCCC1	REAL250004700239	1	40	0.0	-45.44	295.75	3.59	-41.85
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCCC1	REAL250004700239	1	40	0.0	-46.86	295.18	3.58	-43.28
C(CN1CCC(C2=N[N-]N=N2)C1)C[NH+]1CCCCC1	REAL250004700240	0	43	0.0	-60.20	315.51	3.91	-56.29
C(CN1CCC(C2=NN=N[N-]2)C1)C[NH+]1CCCCC1	REAL250004700240	1	43	0.0	-60.20	315.57	3.92	-56.28
CC(CBr)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700241	0	31	0.0	-47.30	257.02	4.68	-42.62
CC(CBr)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700241	1	31	0.0	-47.38	256.57	4.68	-42.70
CC(CBr)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700241	1	31	0.0	-47.28	256.95	4.66	-42.62
CC(CBr)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700241	1	31	0.0	-47.32	256.50	4.66	-42.66
CN1C=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C(F)F)=N1	REAL250004700242	0	35	0.0	-47.75	290.89	4.28	-43.47
CN1C=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C(F)F)=N1	REAL250004700242	1	35	0.0	-52.97	290.08	4.28	-48.69
CC1=CC(Cl)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700243	0	35	0.0	-47.68	289.70	6.76	-40.92
CC1=CC(Cl)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700243	1	35	0.0	-47.62	289.62	6.76	-40.86
CC(C)(C)OC(=O)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700244	0	43	0.0	-49.74	330.45	6.21	-43.53
CC(C)(C)OC(=O)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700244	1	43	0.0	-49.63	330.45	6.16	-43.47
CC(C)(C)OC(=O)CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700244	1	43	0.0	-49.67	330.39	6.19	-43.48
CC(C)(C)OC(=O)CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700244	1	43	0.0	-49.55	330.38	6.15	-43.40
C1=CC2=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=CC=C2N=C1	REAL250004700245	0	37	0.0	-51.62	299.64	5.93	-45.69
C1=CC2=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=CC=C2N=C1	REAL250004700245	1	37	0.0	-51.79	296.48	5.91	-45.88
CN1CCN(C(=O)CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700246	0	44	0.0	-51.16	333.70	2.39	-48.77
CN1CCN(C(=O)CC[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700246	1	44	0.0	-51.19	333.58	2.37	-48.82
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)SC1CCCCC1	REAL250004700247	0	42	0.0	-46.43	324.66	7.28	-39.15
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)SC1CCCCC1	REAL250004700247	1	42	0.0	-46.49	324.66	7.30	-39.19
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)SC1CCCCC1	REAL250004700247	1	42	0.0	-46.42	324.58	7.27	-39.15
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)SC1CCCCC1	REAL250004700247	1	42	0.0	-46.44	324.59	7.30	-39.14
COC(=O)CC1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700249	0	38	0.0	-53.56	292.98	5.25	-48.31
COC(=O)CC1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700249	1	38	0.0	-49.68	291.07	5.14	-44.54
COC(=O)CC1(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700249	1	38	0.0	-53.55	292.91	5.24	-48.31
COC(=O)CC1(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700249	1	38	0.0	-49.61	291.00	5.14	-44.47
COC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700250	0	39	0.0	-46.47	310.52	5.65	-40.82
COC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700250	1	39	0.0	-42.85	307.65	5.81	-37.04
COC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700250	1	39	0.0	-46.46	310.44	5.64	-40.82
COC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700250	1	39	0.0	-42.84	307.58	5.81	-37.03
COC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004700251	0	34	0.0	-54.74	280.89	0.88	-53.86
COC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004700251	1	34	0.0	-51.40	281.07	1.08	-50.32
COC(=O)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700252	0	38	0.0	-51.87	313.26	6.21	-45.66
COC(=O)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700252	1	38	0.0	-49.85	310.28	6.21	-43.64
CC(C)(C)N1N=CN=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700253	1	40	0.0	-46.19	304.58	5.74	-40.45
CC(C)(C)N1N=CN=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700253	1	40	0.0	-45.81	302.51	5.95	-39.86
C(C1=NN=C2CCCCN12)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700254	1	38	0.0	-49.26	291.12	5.29	-43.97
C(C1=NN=C2CCCCN12)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700254	1	38	0.0	-48.61	297.51	5.47	-43.14
COC(=O)C(C)(C)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700255	0	40	0.0	-49.56	309.62	5.15	-44.41
COC(=O)C(C)(C)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700255	1	40	0.0	-49.28	308.37	5.10	-44.18
COC(=O)C(C)(C)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700255	1	40	0.0	-49.55	309.55	5.14	-44.41
COC(=O)C(C)(C)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700255	1	40	0.0	-49.25	308.30	5.10	-44.15
CC(C)CCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700256	0	41	0.0	-45.54	309.83	3.23	-42.31
CC(C)CCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700256	1	41	0.0	-46.42	311.33	3.01	-43.41
CC(C)(C)SCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700257	0	38	0.0	-46.32	299.62	5.85	-40.47
CC(C)(C)SCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700257	1	38	0.0	-46.31	299.61	5.85	-40.46
CC(C)(C)SCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700257	1	38	0.0	-46.32	299.54	5.83	-40.49
CC(C)(C)SCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700257	1	38	0.0	-46.29	299.54	5.83	-40.46
C1=CC=C(C[N@@H+]2CCC(N3CCC(C4=NN=N[N-]4)C3)C2)C=C1	REAL250004700258	0	44	0.0	-56.41	336.06	5.49	-50.92
C1=CC=C(C[N@H+]2CCC(N3CCC(C4=NN=N[N-]4)C3)C2)C=C1	REAL250004700258	1	44	0.0	-60.02	335.69	5.36	-54.66
C1=CC=C(C[N@@H+]2CCC(N3CCC(C4=N[N-]N=N4)C3)C2)C=C1	REAL250004700258	1	44	0.0	-56.44	335.99	5.49	-50.95
C1=CC=C(C[N@H+]2CCC(N3CCC(C4=N[N-]N=N4)C3)C2)C=C1	REAL250004700258	1	44	0.0	-60.03	335.63	5.34	-54.69
C1=CC=C(CN2CCC([N@@H+]3CCC(C4=NN=N[N-]4)C3)C2)C=C1	REAL250004700258	1	44	0.0	-44.82	334.66	5.17	-39.65
C1=CC=C(CN2CCC([N@H+]3CCC(C4=NN=N[N-]4)C3)C2)C=C1	REAL250004700258	1	44	0.0	-48.49	335.40	5.41	-43.08
C(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)CC1CCOCC1	REAL250004700259	0	45	0.0	-48.69	334.39	5.76	-42.93
C(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)CC1CCOCC1	REAL250004700259	1	45	0.0	-48.45	335.60	5.83	-42.62
C(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)CC1CCOCC1	REAL250004700259	1	45	0.0	-48.66	334.32	5.75	-42.91
C(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)CC1CCOCC1	REAL250004700259	1	45	0.0	-48.41	335.53	5.82	-42.59
COC1=NC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700260	0	35	0.0	-43.69	284.38	2.50	-41.19
COC1=NC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700260	1	35	0.0	-47.80	285.09	2.40	-45.40
COCCSCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700261	0	39	0.0	-48.52	320.37	4.56	-43.96
COCCSCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700261	1	39	0.0	-49.10	319.90	4.60	-44.50
COCCSCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700261	1	39	0.0	-48.49	320.31	4.55	-43.94
COCCSCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700261	1	39	0.0	-49.08	319.83	4.60	-44.48
C=CCN1CCC([N@@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700262	0	37	0.0	-55.01	293.43	4.13	-50.88
C=CCN1CCC([N@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700262	1	37	0.0	-44.47	294.20	4.00	-40.47
N#CC1(CCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004700264	0	43	0.0	-55.44	328.09	4.77	-50.67
N#CC1(CCC[N@H+]2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004700264	1	43	0.0	-54.25	326.84	4.74	-49.51
N#CC1(CCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004700264	1	43	0.0	-55.41	328.02	4.76	-50.65
N#CC1(CCC[N@H+]2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004700264	1	43	0.0	-54.23	326.77	4.73	-49.50
ClC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700265	0	32	0.0	-46.90	284.48	6.50	-40.40
ClC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700265	1	32	0.0	-49.60	287.26	6.52	-43.08
CC(C)N1N=CN=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700266	1	37	0.0	-49.94	297.66	5.41	-44.53
CC(C)N1N=CN=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700266	1	37	0.0	-49.21	297.28	5.32	-43.89
C(C1=NN=C2CCCCCN12)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700267	1	41	0.0	-51.63	310.84	5.89	-45.74
C(C1=NN=C2CCCCCN12)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700267	1	41	0.0	-51.91	309.81	5.90	-46.01
C1=NN=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N1C1=CC=CC=C1	REAL250004700268	1	38	0.0	-45.86	312.55	7.94	-37.92
C1=NN=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N1C1=CC=CC=C1	REAL250004700268	1	38	0.0	-46.85	308.38	8.09	-38.76
C1=CC2=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004700269	0	37	0.0	-53.74	299.28	5.93	-47.81
C1=CC2=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004700269	1	37	0.0	-51.44	296.58	5.86	-45.58
O=S1(=O)CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700271	0	35	0.0	-66.65	281.44	1.34	-65.31
O=S1(=O)CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700271	1	35	0.0	-62.80	281.79	1.28	-61.52
CCCCOCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700272	0	42	0.0	-48.06	326.32	2.17	-45.89
CCCCOCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700272	1	42	0.0	-48.56	324.64	2.31	-46.25
COC(=O)C1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700273	0	35	0.0	-43.72	281.15	4.77	-38.95
COC(=O)C1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700273	1	35	0.0	-41.74	278.02	4.60	-37.14
COC(=O)C1(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700273	1	35	0.0	-43.64	281.07	4.75	-38.89
COC(=O)C1(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700273	1	35	0.0	-41.71	277.96	4.59	-37.12
C1=CC=C2C(=C1)CCC2[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700274	0	36	0.0	-44.31	278.78	6.49	-37.82
C1=CC=C2C(=C1)CCC2[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700274	1	36	0.0	-45.74	276.00	6.45	-39.29
C1=CC=C2C(=C1)CCC2[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700274	1	36	0.0	-44.30	278.71	6.48	-37.82
C1=CC=C2C(=C1)CCC2[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700274	1	36	0.0	-45.70	275.93	6.44	-39.26
CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1C#N	REAL250004700275	0	36	0.0	-54.14	298.68	6.47	-47.67
CC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1C#N	REAL250004700275	1	36	0.0	-55.16	297.20	6.51	-48.65
COC(=O)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700276	0	37	0.0	-50.95	308.75	4.40	-46.55
COC(=O)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700276	1	37	0.0	-52.83	309.57	4.61	-48.22
CC1(C)CC2=CC=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=C2O1	REAL250004700277	0	43	0.0	-39.69	329.83	6.91	-32.78
CC1(C)CC2=CC=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=C2O1	REAL250004700277	1	43	0.0	-44.43	336.42	6.85	-37.58
FC(F)(F)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700278	0	34	0.0	-51.98	292.65	4.69	-47.29
FC(F)(F)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700278	1	34	0.0	-48.71	291.83	4.92	-43.79
CC(O)(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700279	0	32	0.0	-44.13	253.19	1.79	-42.34
CC(O)(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700279	1	32	0.0	-48.43	258.98	1.54	-46.89
C1=NN(C2=CC=CC=C2)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700280	1	38	0.0	-46.67	308.21	7.25	-39.42
C1=NN(C2=CC=CC=C2)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700280	1	38	0.0	-46.69	309.88	7.14	-39.55
CC1=CC(=O)NC(C(C)[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700281	1	37	0.0	-57.48	292.80	3.22	-54.26
CC1=CC(=O)NC(C(C)[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700281	1	37	0.0	-56.80	292.64	3.36	-53.44
CCC1=CC=CC=C1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700282	0	41	0.0	-48.98	314.66	7.51	-41.47
CCC1=CC=CC=C1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700282	1	41	0.0	-49.84	312.24	7.52	-42.32
CCC1=CC=CC=C1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700282	1	41	0.0	-48.95	314.59	7.50	-41.45
CCC1=CC=CC=C1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700282	1	41	0.0	-49.80	312.16	7.51	-42.29
CC(C)(C)OC(=O)NCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700283	0	45	0.0	-54.20	347.08	3.15	-51.05
CC(C)(C)OC(=O)NCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700283	1	45	0.0	-55.22	346.01	3.19	-52.03
CC(C)(C)OC(=O)NCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700283	1	45	0.0	-54.18	347.01	3.13	-51.05
CC(C)(C)OC(=O)NCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700283	1	45	0.0	-55.17	345.93	3.18	-51.99
CC1CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004700284	0	39	0.0	-48.26	291.43	4.33	-43.93
CC1CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004700284	1	39	0.0	-48.11	285.22	4.13	-43.98
CC1CC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004700284	1	39	0.0	-48.19	291.36	4.32	-43.87
CC1CC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004700284	1	39	0.0	-48.09	285.14	4.13	-43.96
CC(C)(C#N)CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700285	0	41	0.0	-53.78	317.56	6.20	-47.58
CC(C)(C#N)CCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700285	1	41	0.0	-54.46	318.29	6.33	-48.13
CC(C)(C#N)CCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700285	1	41	0.0	-53.78	317.49	6.20	-47.58
CC(C)(C#N)CCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700285	1	41	0.0	-54.46	318.22	6.33	-48.13
COC1=CC(Cl)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700286	0	36	0.0	-43.34	296.94	5.62	-37.72
COC1=CC(Cl)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700286	1	36	0.0	-46.71	304.10	5.50	-41.21
COC1=CC=C(Cl)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700287	0	36	0.0	-44.40	301.00	5.39	-39.01
COC1=CC=C(Cl)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700287	1	36	0.0	-41.74	300.94	5.43	-36.31
CC(C)(C)C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700288	1	40	0.0	-42.82	317.81	5.64	-37.18
CC(C)(C)C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700288	1	40	0.0	-42.95	317.61	5.69	-37.26
COCC(C)OCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700290	0	43	0.0	-50.12	337.98	0.63	-49.49
COCC(C)OCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700290	1	43	0.0	-50.64	334.23	0.93	-49.71
C(C1CCC2(CC1)OCCO2)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700291	0	44	0.0	-48.61	324.70	4.82	-43.79
C(C1CCC2(CC1)OCCO2)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700291	1	44	0.0	-48.41	325.33	4.88	-43.53
C(C1CCC2(CC1)OCCO2)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700291	1	44	0.0	-48.55	324.63	4.82	-43.73
C(C1CCC2(CC1)OCCO2)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700291	1	44	0.0	-48.37	325.26	4.87	-43.50
ClC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700292	0	32	0.0	-46.90	284.48	6.50	-40.40
ClC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700292	1	32	0.0	-49.60	287.26	6.52	-43.08
C1=CC=C(CSCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700293	0	39	0.0	-46.79	324.74	7.71	-39.08
C1=CC=C(CSCC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700293	1	39	0.0	-49.31	325.19	7.74	-41.57
C1=CC=C(CSCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700293	1	39	0.0	-46.74	324.67	7.71	-39.03
C1=CC=C(CSCC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700293	1	39	0.0	-49.26	325.12	7.73	-41.53
C(CC1CCOCC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700294	0	42	0.0	-48.97	313.37	4.97	-44.00
C(CC1CCOCC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700294	1	42	0.0	-49.44	314.11	5.06	-44.38
C(CC1CCOCC1)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700294	1	42	0.0	-48.95	313.30	4.97	-43.98
C(CC1CCOCC1)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700294	1	42	0.0	-49.37	314.03	5.05	-44.32
OC(CC1CCCC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700295	0	42	0.0	-47.21	311.85	3.91	-43.30
OC(CC1CCCC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700295	1	42	0.0	-46.52	313.74	3.91	-42.61
ClC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=N1	REAL250004700296	1	31	0.0	-54.93	283.63	4.70	-50.23
ClC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=N1	REAL250004700296	1	31	0.0	-54.77	283.78	4.65	-50.12
ClC1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004700297	0	29	0.0	-42.29	258.63	5.03	-37.26
ClC1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004700297	1	29	0.0	-42.92	264.10	5.16	-37.76
CCN(C)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700298	0	43	0.0	-45.11	329.53	6.89	-38.22
CCN(C)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700298	1	43	0.0	-45.11	329.48	6.90	-38.21
CC(C)(C)OCCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700299	0	44	0.0	-48.79	330.91	5.36	-43.43
CC(C)(C)OCCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700299	1	44	0.0	-48.38	332.10	5.42	-42.96
CC(C)(C)OCCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700299	1	44	0.0	-48.78	330.83	5.35	-43.43
CC(C)(C)OCCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700299	1	44	0.0	-48.37	332.03	5.42	-42.95
CN(C)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700301	0	40	0.0	-44.85	308.76	6.02	-38.83
CN(C)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700301	1	40	0.0	-44.94	308.58	6.02	-38.92
CN(C)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700302	0	40	0.0	-44.85	308.76	6.02	-38.83
CN(C)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700302	1	40	0.0	-44.94	308.58	6.02	-38.92
C=C(CBr)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700303	0	29	0.0	-47.37	248.72	4.38	-42.99
C=C(CBr)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700303	1	29	0.0	-47.62	246.01	4.26	-43.36
C1=CN(C2=CC=CC=C2)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700304	1	39	0.0	-41.99	315.52	7.15	-34.84
C1=CN(C2=CC=CC=C2)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700304	1	39	0.0	-41.00	313.26	6.96	-34.04
CN(C)C(=O)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700305	0	38	0.0	-52.68	297.05	3.66	-49.02
CN(C)C(=O)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700305	1	38	0.0	-51.28	297.31	3.67	-47.61
CN(C)C(=O)CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700305	1	38	0.0	-52.60	296.99	3.64	-48.96
CN(C)C(=O)CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700305	1	38	0.0	-51.29	297.24	3.66	-47.63
CCOCCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700306	0	39	0.0	-47.76	306.97	1.09	-46.67
CCOCCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700306	1	39	0.0	-47.88	307.12	1.06	-46.82
CCCCCCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700307	0	43	0.0	-44.23	327.54	7.24	-36.99
CCCCCCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700307	1	43	0.0	-45.99	328.27	7.37	-38.62
CCCCCCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700307	1	43	0.0	-44.19	327.47	7.23	-36.96
CCCCCCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700307	1	43	0.0	-45.95	328.20	7.37	-38.58
CCCCCCCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700308	0	46	0.0	-44.11	349.04	8.02	-36.09
CCCCCCCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700308	1	46	0.0	-45.86	349.77	8.15	-37.71
CCCCCCCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700308	1	46	0.0	-44.11	348.97	8.02	-36.09
CCCCCCCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700308	1	46	0.0	-45.85	349.70	8.15	-37.70
O[C@H](C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700309	0	36	0.0	-48.28	284.53	3.64	-44.64
O[C@H](C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700309	1	36	0.0	-47.32	286.91	3.26	-44.06
FC(F)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700310	0	35	0.0	-47.43	290.76	6.42	-41.01
FC(F)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700310	1	35	0.0	-48.85	287.61	6.42	-42.43
COC1=CC=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1OC	REAL250004700311	0	39	0.0	-41.74	315.47	3.05	-38.69
COC1=CC=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1OC	REAL250004700311	1	39	0.0	-43.36	314.54	3.13	-40.23
O=C1OC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC12CCC2	REAL250004700312	0	39	0.0	-55.63	301.65	5.82	-49.81
O=C1OC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC12CCC2	REAL250004700312	1	39	0.0	-54.58	300.78	5.78	-48.80
O[C@H](CC1=CC=CC=C1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700314	0	39	0.0	-48.66	310.12	4.07	-44.59
O[C@H](CC1=CC=CC=C1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700314	1	39	0.0	-50.44	306.77	4.32	-46.12
ClC1=CC=C2C(=C1)CCC2[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700315	0	36	0.0	-49.23	294.50	6.98	-42.25
ClC1=CC=C2C(=C1)CCC2[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700315	1	36	0.0	-45.51	294.18	7.01	-38.50
CN(C)S(=O)(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700316	0	36	0.0	-59.92	295.20	0.77	-59.15
CN(C)S(=O)(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700316	1	36	0.0	-55.28	296.30	0.67	-54.61
CCOC(=O)CC(C)(C)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700318	0	46	0.0	-52.54	343.83	6.49	-46.05
CCOC(=O)CC(C)(C)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700318	1	46	0.0	-51.87	343.24	6.51	-45.36
CCOC(=O)CC(C)(C)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700318	1	46	0.0	-52.50	343.76	6.48	-46.02
CCOC(=O)CC(C)(C)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700318	1	46	0.0	-51.86	343.17	6.50	-45.36
COC1=NC(C)=CC(C)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700320	0	41	0.0	-41.25	320.76	3.57	-37.68
COC1=NC(C)=CC(C)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700320	1	41	0.0	-44.10	317.61	3.79	-40.31
CC1=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004700321	0	34	0.0	-52.29	284.39	4.12	-48.17
CC1=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004700321	1	34	0.0	-53.30	283.44	4.19	-49.11
CC1=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004700321	1	34	0.0	-52.28	284.32	4.12	-48.16
CC1=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004700321	1	34	0.0	-53.25	283.37	4.18	-49.07
COC(=O)C(CC(C)C)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700322	1	40	0.0	-43.71	302.22	4.99	-38.72
COC(=O)C(CC(C)C)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700322	1	40	0.0	-42.41	303.68	5.22	-37.19
O[C@H](CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700323	0	39	0.0	-47.96	308.94	4.03	-43.93
O[C@H](CC[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700323	1	39	0.0	-49.61	308.77	4.07	-45.54
O[C@H](CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700323	1	39	0.0	-47.95	308.87	4.02	-43.93
O[C@H](CC[N@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700323	1	39	0.0	-49.61	308.70	4.07	-45.54
FC(F)(F)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700324	0	34	0.0	-51.98	292.65	4.69	-47.29
FC(F)(F)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700324	1	34	0.0	-48.71	291.83	4.92	-43.79
O=S1(=O)CCCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700325	0	38	0.0	-60.61	297.81	2.01	-58.60
O=S1(=O)CCCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700325	1	38	0.0	-58.61	297.67	1.99	-56.62
CCC(C)(C)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700326	0	47	0.0	-44.49	347.69	8.41	-36.08
CCC(C)(C)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700326	1	47	0.0	-44.75	348.16	8.32	-36.43
CC(C)[N@@H+]1CCCCC1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700327	0	46	0.0	-49.16	313.46	5.01	-44.15
CC(C)[N@H+]1CCCCC1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700327	1	46	0.0	-53.78	314.41	3.50	-50.28
CC(C)[N@@H+]1CCCCC1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700327	1	46	0.0	-49.17	313.39	4.99	-44.18
CC(C)[N@H+]1CCCCC1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700327	1	46	0.0	-53.78	314.34	3.48	-50.30
CC(C)N1CCCCC1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700327	1	46	0.0	-44.52	318.26	4.13	-40.39
CC(C)N1CCCCC1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700327	1	46	0.0	-43.79	323.53	4.48	-39.31
CCOC1CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700328	0	39	0.0	-45.37	302.09	4.59	-40.78
CCOC1CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700328	1	39	0.0	-45.83	301.75	4.64	-41.19
CCOC1CC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700328	1	39	0.0	-45.36	302.02	4.58	-40.78
CCOC1CC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700328	1	39	0.0	-45.76	301.67	4.64	-41.12
FC(F)(F)C1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700329	0	35	0.0	-42.77	284.84	6.44	-36.33
FC(F)(F)C1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700329	1	35	0.0	-44.88	285.17	6.53	-38.35
O=S1(=O)CCCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700331	0	38	0.0	-60.61	297.81	2.01	-58.60
O=S1(=O)CCCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700331	1	38	0.0	-58.61	297.67	1.99	-56.62
C1=NC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700332	0	31	0.0	-50.00	263.79	3.45	-46.55
C1=NC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700332	1	31	0.0	-48.56	265.04	3.50	-45.06
C1=NC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700332	1	31	0.0	-49.98	263.72	3.43	-46.55
C1=NC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700332	1	31	0.0	-48.51	264.97	3.50	-45.01
C1=CC2=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004700333	0	37	0.0	-53.74	299.28	5.93	-47.81
C1=CC2=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004700333	1	37	0.0	-51.44	296.58	5.86	-45.58
CCCOC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700334	0	42	0.0	-45.27	330.92	6.58	-38.69
CCCOC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700334	1	42	0.0	-45.13	328.30	6.58	-38.55
CON(C)C(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700335	0	36	0.0	-51.78	290.38	2.73	-49.05
CON(C)C(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700335	1	36	0.0	-53.53	289.37	2.77	-50.76
CON(C)C(=O)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700335	1	36	0.0	-51.82	290.31	2.73	-49.09
CON(C)C(=O)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700335	1	36	0.0	-53.51	289.29	2.76	-50.75
CCN1N=NC(C)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700336	0	37	0.0	-53.62	288.37	3.27	-50.35
CCN1N=NC(C)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700336	1	37	0.0	-54.50	291.41	3.12	-51.38
CC1(C)OCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700337	0	37	0.0	-47.71	285.68	3.25	-44.46
CC1(C)OCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700337	1	37	0.0	-47.63	288.20	3.03	-44.60
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CN=C1	REAL250004700338	0	35	0.0	-52.44	278.57	1.91	-50.53
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CN=C1	REAL250004700338	1	35	0.0	-52.00	281.88	1.54	-50.46
CN(C)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700340	0	39	0.0	-48.02	305.61	5.37	-42.65
CN(C)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700340	1	39	0.0	-48.11	303.97	5.29	-42.82
CCN1N=C(C)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700342	1	37	0.0	-47.17	299.26	3.19	-43.98
CCN1N=C(C)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700342	1	37	0.0	-45.62	300.02	3.21	-42.41
CC1=CC=C(C)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700344	0	38	0.0	-44.03	294.55	6.88	-37.15
CC1=CC=C(C)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700344	1	38	0.0	-43.81	294.24	6.92	-36.89
CC1=CC=C(C)C(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700344	1	38	0.0	-44.00	294.47	6.87	-37.13
CC1=CC=C(C)C(C[N@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700344	1	38	0.0	-43.77	294.17	6.91	-36.86
ClC1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700346	0	32	0.0	-39.97	272.23	6.11	-33.86
ClC1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700346	1	32	0.0	-45.17	271.72	6.08	-39.09
ClC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700347	1	32	0.0	-47.36	285.95	6.54	-40.82
ClC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700347	1	32	0.0	-48.47	288.75	6.58	-41.89
C(=CC1=CC=CC=C1)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700348	0	39	0.0	-49.68	311.00	7.71	-41.97
C(=CC1=CC=CC=C1)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700348	1	39	0.0	-50.67	310.51	7.73	-42.94
C(=CC1=CC=CC=C1)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700348	1	39	0.0	-49.58	310.92	7.70	-41.88
C(=CC1=CC=CC=C1)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700348	1	39	0.0	-50.67	310.43	7.71	-42.96
ClC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700349	0	32	0.0	-49.29	272.96	6.05	-43.24
ClC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700349	1	32	0.0	-48.85	274.47	6.06	-42.79
COC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004700350	0	36	0.0	-50.13	303.53	5.40	-44.73
COC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004700350	1	36	0.0	-50.90	302.72	5.47	-45.43
O=[N+]([O-])C1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700352	0	34	0.0	-45.76	278.62	6.35	-39.41
O=[N+]([O-])C1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700352	1	34	0.0	-46.29	279.25	6.33	-39.96
ClC1=CC=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700353	0	35	0.0	-51.93	297.21	6.92	-45.01
ClC1=CC=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700353	1	35	0.0	-51.98	296.64	6.95	-45.03
ClC1=CC=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700353	1	35	0.0	-51.88	297.14	6.90	-44.98
ClC1=CC=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700353	1	35	0.0	-51.94	296.57	6.94	-45.00
CC1=CC(C)=NN1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700354	0	38	0.0	-51.32	303.48	4.71	-46.61
CC1=CC(C)=NN1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700354	1	38	0.0	-55.08	302.16	4.70	-50.38
O=C1CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCN1	REAL250004700355	0	39	0.0	-58.35	290.69	2.58	-55.77
O=C1CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCN1	REAL250004700355	1	39	0.0	-58.44	290.79	2.56	-55.88
O=C1CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCN1	REAL250004700355	1	39	0.0	-58.26	290.62	2.57	-55.69
O=C1CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCN1	REAL250004700355	1	39	0.0	-58.36	290.72	2.56	-55.80
FC1(F)CCCCC1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700356	0	38	0.0	-44.91	288.65	5.97	-38.94
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CC(C1=NC=CC(N)=N1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700400	1	35	0.0	-40.40	281.59	1.93	-38.47
CC1=NC(C(C)C)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700401	0	43	0.0	-48.98	329.37	6.26	-42.72
CC1=NC(C(C)C)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700401	1	43	0.0	-46.33	327.09	6.26	-40.07
COC1=CN=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700402	0	35	0.0	-49.88	282.56	3.00	-46.88
COC1=CN=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700402	1	35	0.0	-50.00	280.69	3.03	-46.97
ClC1=CC(Cl)=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700403	0	32	0.0	-49.89	289.59	6.53	-43.36
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CC(C)C1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700405	1	37	0.0	-48.39	299.11	2.33	-46.06
CC(C)C1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700405	1	37	0.0	-43.61	299.04	2.37	-41.24
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C[N@@H+](CC(O)CN1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700409	1	41	0.0	-60.88	312.77	0.28	-60.60
CN(CC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700409	1	41	0.0	-47.27	309.10	0.70	-46.57
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CC1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004700410	0	31	0.0	-45.76	263.39	3.36	-42.40
CC1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004700410	1	31	0.0	-46.33	262.78	3.34	-42.99
ClC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700411	0	32	0.0	-49.29	272.96	6.05	-43.24
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CCOC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OCC	REAL250004700414	0	39	0.0	-40.92	298.40	3.84	-37.08
CCOC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OCC	REAL250004700414	1	39	0.0	-40.86	298.40	3.84	-37.02
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C1=CC(C2CCCC2)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700416	0	45	0.0	-44.67	341.50	8.83	-35.84
C1=CC(C2CCCC2)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700416	1	45	0.0	-45.34	339.82	8.73	-36.61
COC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1C	REAL250004700417	0	39	0.0	-46.29	307.58	5.59	-40.70
COC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1C	REAL250004700417	1	39	0.0	-46.97	306.76	5.66	-41.31
O[C@@H](CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700418	0	39	0.0	-50.16	309.38	4.15	-46.01
O[C@@H](CC[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700418	1	39	0.0	-49.97	309.26	4.13	-45.84
O[C@@H](CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700418	1	39	0.0	-50.11	309.31	4.14	-45.97
O[C@@H](CC[N@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700418	1	39	0.0	-49.95	309.19	4.13	-45.82
CC(C1=CC=C(C(C)(C)C)C=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700419	0	47	0.0	-45.37	349.69	8.51	-36.86
CC(C1=CC=C(C(C)(C)C)C=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700419	1	47	0.0	-45.57	350.25	8.60	-36.97
CC(C1=CC=C(C(C)(C)C)C=C1)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700419	1	47	0.0	-45.36	349.62	8.51	-36.85
CC(C1=CC=C(C(C)(C)C)C=C1)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700419	1	47	0.0	-45.54	350.18	8.59	-36.95
N#CC1=CC=CC([N+](=O)[O-])=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700420	1	35	0.0	-45.89	293.54	6.22	-39.67
N#CC1=CC=CC([N+](=O)[O-])=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700420	1	35	0.0	-46.09	292.54	6.20	-39.89
ClC1=CN(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700421	0	32	0.0	-55.14	278.54	4.08	-51.06
ClC1=CN(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700421	1	32	0.0	-55.33	277.51	4.15	-51.18
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OCC1CCCC1	REAL250004700422	0	42	0.0	-42.22	316.57	5.70	-36.52
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OCC1CCCC1	REAL250004700422	1	42	0.0	-43.92	317.93	5.52	-38.40
ClC1=CC=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700423	0	35	0.0	-51.93	297.21	6.92	-45.01
ClC1=CC=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700423	1	35	0.0	-51.98	296.64	6.95	-45.03
ClC1=CC=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700423	1	35	0.0	-51.88	297.14	6.90	-44.98
ClC1=CC=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700423	1	35	0.0	-51.94	296.57	6.94	-45.00
CC(C1=CC=C2CCCC2=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700424	0	42	0.0	-45.62	319.62	8.12	-37.50
CC(C1=CC=C2CCCC2=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700424	1	42	0.0	-42.30	318.21	8.13	-34.17
CC(C1=CC=C2CCCC2=C1)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700424	1	42	0.0	-45.62	319.56	8.12	-37.50
CC(C1=CC=C2CCCC2=C1)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700424	1	42	0.0	-42.24	318.14	8.12	-34.12
BrC1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700425	0	29	0.0	-43.75	249.74	5.02	-38.73
BrC1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700425	1	29	0.0	-45.05	248.62	4.92	-40.13
CC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004700426	1	34	0.0	-47.29	274.37	0.99	-46.30
CC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004700426	1	34	0.0	-49.52	273.20	1.20	-48.32
CN1C=NC=C1CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700427	0	38	0.0	-53.98	301.51	6.28	-47.70
CN1C=NC=C1CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700427	1	38	0.0	-54.46	301.29	6.28	-48.18
CN1C=NC=C1CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700427	1	38	0.0	-53.96	301.45	6.26	-47.70
CN1C=NC=C1CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700427	1	38	0.0	-54.40	301.22	6.27	-48.13
CC1NC(=O)N(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700428	0	37	0.0	-51.25	301.95	1.39	-49.86
CC1NC(=O)N(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700428	1	37	0.0	-51.87	300.73	1.34	-50.53
CC1NC(=O)N(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004700428	1	37	0.0	-51.21	301.88	1.39	-49.82
CC1NC(=O)N(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004700428	1	37	0.0	-51.86	300.65	1.32	-50.54
CC1CN(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC(C)O1	REAL250004700429	0	44	0.0	-46.82	324.71	2.87	-43.95
CC1CN(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)CC(C)O1	REAL250004700429	1	44	0.0	-49.05	327.61	2.44	-46.61
CC1CN(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC(C)O1	REAL250004700429	1	44	0.0	-46.75	324.64	2.86	-43.89
CC1CN(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)CC(C)O1	REAL250004700429	1	44	0.0	-49.06	327.54	2.43	-46.63
O=C1C=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C(C2CC2)N1	REAL250004700430	0	38	0.0	-50.27	311.75	3.93	-46.34
O=C1C=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C(C2CC2)N1	REAL250004700430	1	38	0.0	-50.60	308.03	4.44	-46.16
O=C(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCC1	REAL250004700432	0	39	0.0	-55.35	304.53	4.24	-51.11
O=C(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCC1	REAL250004700432	1	39	0.0	-56.47	303.21	4.19	-52.28
O=C(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)N1CCCC1	REAL250004700432	1	39	0.0	-55.30	304.46	4.23	-51.07
O=C(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)N1CCCC1	REAL250004700432	1	39	0.0	-56.49	303.14	4.17	-52.32
CC1CC(C)C[NH+](CCN2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700433	0	46	0.0	-58.31	335.37	4.41	-53.90
CC1CC(C)C[NH+](CCN2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700433	1	46	0.0	-58.31	335.30	4.40	-53.91
CC(C)OC1CC([N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700434	0	39	0.0	-42.00	302.83	4.65	-37.35
CC(C)OC1CC([N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700434	1	39	0.0	-44.91	302.69	4.63	-40.28
CC(C)OC1CC([N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700434	1	39	0.0	-41.96	302.76	4.63	-37.33
CC(C)OC1CC([N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700434	1	39	0.0	-44.89	302.63	4.61	-40.28
O[C@@H](C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700436	0	36	0.0	-47.98	287.32	3.43	-44.55
O[C@@H](C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700436	1	36	0.0	-48.55	282.92	3.75	-44.80
FC1(F)CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700437	0	38	0.0	-50.94	290.22	6.04	-44.90
FC1(F)CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700437	1	38	0.0	-51.64	290.99	6.16	-45.48
FC1(F)CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700437	1	38	0.0	-50.92	290.16	6.04	-44.88
FC1(F)CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700437	1	38	0.0	-51.62	290.91	6.15	-45.47
CC1=C(C)SC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700438	0	34	0.0	-42.29	286.54	4.14	-38.15
CC1=C(C)SC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700438	1	34	0.0	-42.62	282.01	4.03	-38.59
CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004700439	0	34	0.0	-54.37	291.61	4.85	-49.52
CC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004700439	1	34	0.0	-52.64	290.53	4.87	-47.77
CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004700440	0	34	0.0	-54.37	291.61	4.85	-49.52
CC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004700440	1	34	0.0	-52.64	290.53	4.87	-47.77
C1=NC=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700441	0	31	0.0	-49.44	264.73	3.59	-45.85
C1=NC=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700441	1	31	0.0	-52.35	265.48	3.72	-48.63
C1=NC=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700441	1	31	0.0	-49.42	264.66	3.58	-45.84
C1=NC=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700441	1	31	0.0	-52.36	265.41	3.71	-48.65
CCCNC(=O)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700442	0	41	0.0	-51.86	322.68	3.31	-48.55
CCCNC(=O)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700442	1	41	0.0	-50.73	322.11	3.34	-47.39
CCCNC(=O)CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700442	1	41	0.0	-51.82	322.61	3.29	-48.53
CCCNC(=O)CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700442	1	41	0.0	-50.67	322.03	3.34	-47.33
COC(=O)C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700443	0	35	0.0	-53.92	304.48	5.29	-48.63
COC(=O)C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700443	1	35	0.0	-50.08	304.49	5.28	-44.80
CC1=CC2=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004700444	0	40	0.0	-52.04	318.64	6.48	-45.56
CC1=CC2=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004700444	1	40	0.0	-50.41	317.99	6.57	-43.84
N#CC1(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004700445	0	42	0.0	-51.49	314.19	6.17	-45.32
N#CC1(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004700445	1	42	0.0	-51.48	314.20	6.17	-45.31
N#CC1(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004700445	1	42	0.0	-51.49	314.12	6.16	-45.33
N#CC1(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004700445	1	42	0.0	-51.47	314.13	6.16	-45.31
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004700446	0	38	0.0	-44.17	295.69	6.89	-37.28
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004700446	1	38	0.0	-43.97	294.30	6.91	-37.06
CC1=CC=C(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004700446	1	38	0.0	-44.12	295.62	6.87	-37.25
CC1=CC=C(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004700446	1	38	0.0	-43.96	294.23	6.89	-37.07
COC(CC(C)C)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700448	0	41	0.0	-44.48	307.30	4.42	-40.06
COC(CC(C)C)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700448	1	41	0.0	-41.71	301.39	4.57	-37.14
COC(CC(C)C)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700448	1	41	0.0	-44.45	307.23	4.40	-40.05
COC(CC(C)C)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700448	1	41	0.0	-41.71	301.32	4.55	-37.16
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OCC1CCC1	REAL250004700449	0	39	0.0	-43.85	298.77	5.13	-38.72
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OCC1CCC1	REAL250004700449	1	39	0.0	-43.79	300.82	4.91	-38.88
ClC1(Cl)CC1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700450	0	32	0.0	-50.24	283.88	6.03	-44.21
ClC1(Cl)CC1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700450	1	32	0.0	-48.34	283.58	5.95	-42.39
ClC1(Cl)CC1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700451	0	32	0.0	-50.24	283.88	6.03	-44.21
ClC1(Cl)CC1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700451	1	32	0.0	-48.34	283.58	5.95	-42.39
N#CCC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700452	0	36	0.0	-52.36	299.51	6.79	-45.57
N#CCC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700452	1	36	0.0	-51.69	299.99	6.72	-44.97
C1=CC=C2C(=C1)SN=C2C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700454	0	34	0.0	-48.29	290.31	5.68	-42.61
C1=CC=C2C(=C1)SN=C2C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700454	1	34	0.0	-47.64	288.37	5.82	-41.82
COC1=NSC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700455	0	32	0.0	-48.79	276.31	1.52	-47.27
COC1=NSC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700455	1	32	0.0	-50.37	275.53	1.55	-48.82
CC(C)CNC(=O)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700456	0	44	0.0	-51.66	341.55	4.05	-47.61
CC(C)CNC(=O)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700456	1	44	0.0	-51.59	341.55	4.01	-47.58
CC(C)CNC(=O)CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700456	1	44	0.0	-51.66	341.49	4.04	-47.62
CC(C)CNC(=O)CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700456	1	44	0.0	-51.59	341.48	4.00	-47.59
C(CC1CCOC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700459	0	39	0.0	-47.13	295.57	4.15	-42.98
C(CC1CCOC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700459	1	39	0.0	-49.39	294.93	4.21	-45.18
C(CC1CCOC1)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700459	1	39	0.0	-47.09	295.50	4.15	-42.94
C(CC1CCOC1)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700459	1	39	0.0	-49.39	294.86	4.20	-45.19
C1=CC=C2SC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004700460	0	34	0.0	-45.37	291.72	5.10	-40.27
C1=CC=C2SC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004700460	1	34	0.0	-44.25	288.09	5.05	-39.20
ClC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700461	1	31	0.0	-49.59	270.51	4.23	-45.36
ClC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700461	1	31	0.0	-44.69	270.27	4.39	-40.30
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004700462	0	38	0.0	-44.17	295.69	6.89	-37.28
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004700462	1	38	0.0	-43.97	294.30	6.91	-37.06
CC1=CC=C(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004700462	1	38	0.0	-44.12	295.62	6.87	-37.25
CC1=CC=C(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004700462	1	38	0.0	-43.96	294.23	6.89	-37.07
CN(CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700463	0	43	0.0	-48.38	332.40	7.08	-41.30
CN(CCC[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700463	1	43	0.0	-48.93	331.11	7.10	-41.83
CN(CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700463	1	43	0.0	-48.34	332.33	7.07	-41.27
CN(CCC[N@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700463	1	43	0.0	-48.87	331.04	7.09	-41.78
CC(C)NC(=O)NCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700465	0	40	0.0	-53.80	316.39	1.29	-52.51
CC(C)NC(=O)NCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700465	1	40	0.0	-53.41	316.47	1.26	-52.15
CC1=CN=CC=C1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700466	0	37	0.0	-54.53	291.38	5.18	-49.35
CC1=CN=CC=C1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700466	1	37	0.0	-54.30	290.86	5.15	-49.15
CC1=CN=CC=C1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700466	1	37	0.0	-54.45	291.31	5.18	-49.27
CC1=CN=CC=C1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700466	1	37	0.0	-54.25	290.79	5.15	-49.10
COC1=NSC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700467	0	32	0.0	-48.79	276.31	1.52	-47.27
COC1=NSC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700467	1	32	0.0	-50.37	275.53	1.55	-48.82
CC1=CC=CC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700468	0	37	0.0	-47.42	295.75	5.22	-42.20
CC1=CC=CC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700468	1	37	0.0	-46.87	295.91	5.22	-41.65
CC1=CC=CC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700468	1	37	0.0	-47.33	295.67	5.21	-42.12
CC1=CC=CC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700468	1	37	0.0	-46.82	295.85	5.20	-41.62
CC1=CN=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004700469	0	40	0.0	-45.13	312.74	5.67	-39.46
CC1=CN=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004700469	1	40	0.0	-48.40	312.71	5.70	-42.70
CC1=CN=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004700469	1	40	0.0	-45.12	312.68	5.66	-39.46
CC1=CN=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004700469	1	40	0.0	-48.31	312.64	5.68	-42.63
FC1=CC=CC(F)=C1CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700470	0	38	0.0	-46.08	312.68	7.23	-38.85
FC1=CC=CC(F)=C1CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700470	1	38	0.0	-45.30	312.11	7.19	-38.11
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCCCC1	REAL250004700471	0	44	0.0	-46.43	311.85	6.97	-39.46
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCCCC1	REAL250004700471	1	44	0.0	-46.56	311.81	7.00	-39.56
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCCCC1	REAL250004700471	1	44	0.0	-46.42	311.77	6.96	-39.46
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCCCC1	REAL250004700471	1	44	0.0	-46.48	311.73	6.99	-39.49
OC1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCSCC1	REAL250004700473	0	37	0.0	-45.88	278.19	3.26	-42.62
OC1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCSCC1	REAL250004700473	1	37	0.0	-46.54	278.24	3.37	-43.17
OC1(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCSCC1	REAL250004700473	1	37	0.0	-45.84	278.11	3.26	-42.58
OC1(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCSCC1	REAL250004700473	1	37	0.0	-46.48	278.17	3.35	-43.13
C(C1CC2CCC1CC2)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700474	0	42	0.0	-45.90	297.26	6.70	-39.20
C(C1CC2CCC1CC2)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700474	1	42	0.0	-44.90	296.12	6.66	-38.24
C(C1CC2CCC1CC2)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700474	1	42	0.0	-45.88	297.18	6.70	-39.18
C(C1CC2CCC1CC2)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700474	1	42	0.0	-44.87	296.05	6.64	-38.23
CCN1CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)OC1=O	REAL250004700475	0	37	0.0	-54.87	295.29	3.51	-51.36
CCN1CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)OC1=O	REAL250004700475	1	37	0.0	-57.44	292.29	3.56	-53.88
CC(=O)N1CCC([N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700476	0	39	0.0	-55.60	292.26	3.72	-51.88
CC(=O)N1CCC([N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700476	1	39	0.0	-55.65	294.09	3.91	-51.74
CC(=O)N1CCC([N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700476	1	39	0.0	-55.58	292.19	3.72	-51.86
CC(=O)N1CCC([N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700476	1	39	0.0	-55.61	294.02	3.90	-51.71
C1=CC=C(C2CC2)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700477	0	39	0.0	-42.02	303.27	7.53	-34.49
C1=CC=C(C2CC2)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700477	1	39	0.0	-42.64	299.88	7.61	-35.03
C1=CC=C(C2CC2)C(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700477	1	39	0.0	-41.97	303.20	7.52	-34.45
C1=CC=C(C2CC2)C(C[N@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700477	1	39	0.0	-42.63	299.81	7.60	-35.03
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700478	0	35	0.0	-43.59	292.09	6.77	-36.82
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700478	1	35	0.0	-45.17	293.43	6.73	-38.44
C1=CC=C2OC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)COC2=C1	REAL250004700479	0	38	0.0	-48.09	302.50	5.04	-43.05
C1=CC=C2OC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)COC2=C1	REAL250004700479	1	38	0.0	-50.65	301.79	4.92	-45.73
C1=C2CCCN2N=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700481	1	36	0.0	-43.04	286.14	4.09	-38.95
C1=C2CCCN2N=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700481	1	36	0.0	-45.11	286.18	4.22	-40.89
O=C1OC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CN1C1CC1	REAL250004700483	0	38	0.0	-60.78	299.91	4.00	-56.78
O=C1OC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CN1C1CC1	REAL250004700483	1	38	0.0	-59.48	297.12	4.08	-55.40
CC(C)OC1=CC=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700484	0	41	0.0	-42.82	323.44	4.59	-38.23
CC(C)OC1=CC=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700484	1	41	0.0	-44.00	322.59	4.83	-39.17
CC1=NOC(CCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700485	0	36	0.0	-53.97	293.31	2.76	-51.21
CC1=NOC(CCC[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700485	1	36	0.0	-54.49	293.07	2.77	-51.72
FC1=CC=CC(F)=C1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700486	0	35	0.0	-45.64	290.88	6.44	-39.20
FC1=CC=CC(F)=C1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700486	1	35	0.0	-43.65	290.63	6.45	-37.20
C1=C2CCCCN2N=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700487	1	39	0.0	-42.20	304.23	4.94	-37.26
C1=C2CCCCN2N=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700487	1	39	0.0	-44.14	302.47	5.11	-39.03
N#CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C([N+](=O)[O-])=C1	REAL250004700488	0	35	0.0	-52.36	299.90	6.67	-45.69
N#CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C([N+](=O)[O-])=C1	REAL250004700488	1	35	0.0	-55.27	300.09	6.70	-48.57
COC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCOC1	REAL250004700489	0	40	0.0	-44.97	299.98	2.29	-42.68
COC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCOC1	REAL250004700489	1	40	0.0	-44.75	297.85	2.60	-42.15
COC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CCOC1	REAL250004700489	1	40	0.0	-44.93	299.91	2.28	-42.65
COC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CCOC1	REAL250004700489	1	40	0.0	-44.68	297.78	2.59	-42.09
CCC(CC(F)F)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700490	0	37	0.0	-48.68	274.51	5.05	-43.63
CCC(CC(F)F)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700490	1	37	0.0	-47.88	285.07	5.62	-42.26
CCC(CC(F)F)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700490	1	37	0.0	-48.63	274.43	5.05	-43.58
CCC(CC(F)F)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700490	1	37	0.0	-47.82	285.00	5.61	-42.21
COC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700491	0	36	0.0	-46.01	298.00	5.38	-40.63
COC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700491	1	36	0.0	-48.35	300.82	5.41	-42.94
C1=CC=C([C@@H]2CC[C@@H](C[N@@H+]3CCC(C4=NN=N[N-]4)C3)C2)C=C1	REAL250004700492	0	45	0.0	-48.42	340.05	8.74	-39.68
C1=CC=C([C@@H]2CC[C@@H](C[N@H+]3CCC(C4=NN=N[N-]4)C3)C2)C=C1	REAL250004700492	1	45	0.0	-47.45	338.39	8.70	-38.75
C1=CC=C([C@@H]2CC[C@@H](C[N@@H+]3CCC(C4=N[N-]N=N4)C3)C2)C=C1	REAL250004700492	1	45	0.0	-48.40	339.98	8.74	-39.66
C1=CC=C([C@@H]2CC[C@@H](C[N@H+]3CCC(C4=N[N-]N=N4)C3)C2)C=C1	REAL250004700492	1	45	0.0	-47.38	338.32	8.70	-38.68
N#CC1=CC=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700493	0	36	0.0	-57.50	301.33	6.79	-50.71
N#CC1=CC=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700493	1	36	0.0	-57.75	300.77	6.82	-50.93
N#CC1=CC=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700493	1	36	0.0	-57.44	301.26	6.78	-50.66
N#CC1=CC=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700493	1	36	0.0	-57.72	300.70	6.81	-50.91
CC(C)(C)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700494	0	44	0.0	-44.53	333.43	7.95	-36.58
CC(C)(C)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700494	1	44	0.0	-44.41	331.62	7.87	-36.54
CC(C)(C)N1C=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004700495	1	40	0.0	-53.15	316.23	4.04	-49.11
CC(C)(C)N1C=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004700495	1	40	0.0	-46.26	316.23	4.05	-42.21
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCCO1	REAL250004700496	0	39	0.0	-47.26	295.27	4.59	-42.67
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCCO1	REAL250004700496	1	39	0.0	-46.31	295.24	4.59	-41.72
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCCO1	REAL250004700496	1	39	0.0	-47.24	295.20	4.58	-42.66
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCCO1	REAL250004700496	1	39	0.0	-46.30	295.17	4.57	-41.73
CC(C)(C)SCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700497	0	38	0.0	-46.32	299.62	5.85	-40.47
CC(C)(C)SCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700497	1	38	0.0	-46.31	299.61	5.85	-40.46
CC(C)(C)SCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700497	1	38	0.0	-46.32	299.54	5.83	-40.49
CC(C)(C)SCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700497	1	38	0.0	-46.29	299.54	5.83	-40.46
OC1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCCOC1	REAL250004700498	0	37	0.0	-42.56	274.05	1.19	-41.37
OC1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCCOC1	REAL250004700498	1	37	0.0	-44.13	273.50	1.25	-42.88
OC1(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCCOC1	REAL250004700498	1	37	0.0	-42.52	273.99	1.18	-41.34
OC1(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCCOC1	REAL250004700498	1	37	0.0	-44.08	273.43	1.24	-42.84
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=N1	REAL250004700499	0	34	0.0	-51.14	288.33	4.88	-46.26
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(Cl)=N1	REAL250004700499	1	34	0.0	-50.95	288.53	4.83	-46.12
CC(C1=CC=C(Cl)C=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700500	0	35	0.0	-49.06	290.30	6.71	-42.35
CC(C1=CC=C(Cl)C=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700500	1	35	0.0	-45.77	291.13	6.83	-38.94
COC(=O)C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700501	0	35	0.0	-53.92	304.48	5.29	-48.63
COC(=O)C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700501	1	35	0.0	-50.08	304.49	5.28	-44.80
CC(C)(C)N1C=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700502	0	41	0.0	-47.99	320.87	5.38	-42.61
CC(C)(C)N1C=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700502	1	41	0.0	-47.86	319.37	5.36	-42.50
COC1=CC=C(C(C)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700503	0	42	0.0	-49.66	324.96	6.08	-43.58
COC1=CC=C(C(C)C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700503	1	42	0.0	-47.85	323.58	6.16	-41.69
COC1=CC=C(C(C)C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700503	1	42	0.0	-49.64	324.89	6.07	-43.57
COC1=CC=C(C(C)C[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700503	1	42	0.0	-47.84	323.52	6.15	-41.69
C1=CC=C(COCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700504	0	39	0.0	-43.65	311.01	6.02	-37.63
C1=CC=C(COCC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700504	1	39	0.0	-44.86	313.38	5.80	-39.06
CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=NC(C)=N1	REAL250004700505	0	36	0.0	-45.16	292.31	4.12	-41.04
CC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=NC(C)=N1	REAL250004700505	1	36	0.0	-47.33	291.38	4.32	-43.01
CCOC(=O)CCCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700506	0	43	0.0	-50.06	340.37	6.63	-43.43
CCOC(=O)CCCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700506	1	43	0.0	-50.82	341.10	6.76	-44.06
CCOC(=O)CCCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700506	1	43	0.0	-50.05	340.30	6.62	-43.43
CCOC(=O)CCCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700506	1	43	0.0	-50.76	341.02	6.75	-44.01
C1=C2C=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=CC2=NN1	REAL250004700507	0	35	0.0	-50.62	282.97	4.28	-46.34
C1=C2C=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=CC2=NN1	REAL250004700507	1	35	0.0	-49.21	283.70	4.25	-44.96
COC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700508	0	36	0.0	-46.01	298.00	5.38	-40.63
COC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700508	1	36	0.0	-48.35	300.82	5.41	-42.94
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=N1	REAL250004700510	0	35	0.0	-47.38	281.90	1.67	-45.71
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=N1	REAL250004700510	1	35	0.0	-46.64	284.28	1.37	-45.27
CCOC(=O)C=CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700511	1	35	0.0	-51.46	290.68	5.02	-46.44
CCOC(=O)C=CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700511	1	35	0.0	-52.44	289.66	4.96	-47.48
O=S1(=O)CCCC1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700512	1	35	0.0	-54.26	281.23	1.37	-52.89
O=S1(=O)CCCC1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700512	1	35	0.0	-55.20	278.49	1.76	-53.44
CCN1CCC([N@@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700513	0	36	0.0	-43.64	282.11	3.41	-40.23
CCN1CCC([N@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700513	1	36	0.0	-44.47	281.33	3.44	-41.03
FC1(F)CCCCC1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700514	0	38	0.0	-44.91	288.65	5.97	-38.94
FC1(F)CCCCC1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700514	1	38	0.0	-46.70	286.28	6.14	-40.56
FC1(F)CCCCC1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700514	1	38	0.0	-44.88	288.58	5.96	-38.92
FC1(F)CCCCC1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700514	1	38	0.0	-46.71	286.22	6.12	-40.59
C1=CC(C2CC2)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700515	0	39	0.0	-45.17	306.48	7.72	-37.45
C1=CC(C2CC2)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700515	1	39	0.0	-45.50	306.97	7.62	-37.88
COC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCCC1	REAL250004700516	0	45	0.0	-45.99	326.71	5.68	-40.31
COC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCCC1	REAL250004700516	1	45	0.0	-45.42	323.64	5.83	-39.59
COC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCCC1	REAL250004700516	1	45	0.0	-45.97	326.64	5.66	-40.31
COC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCCC1	REAL250004700516	1	45	0.0	-45.40	323.56	5.83	-39.57
COC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004700517	0	42	0.0	-43.02	310.50	5.20	-37.82
COC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004700517	1	42	0.0	-44.43	309.48	5.27	-39.16
COC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004700517	1	42	0.0	-42.96	310.43	5.18	-37.78
COC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004700517	1	42	0.0	-44.39	309.40	5.27	-39.12
ClC1=CN=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700518	0	31	0.0	-49.73	268.58	4.25	-45.48
ClC1=CN=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700518	1	31	0.0	-49.21	267.05	4.21	-45.00
CCNC1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700519	1	36	0.0	-41.49	302.18	3.31	-38.18
CCNC1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700519	1	36	0.0	-43.68	302.16	3.51	-40.17
CCCC(C)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700520	0	43	0.0	-45.67	320.80	6.84	-38.83
CCCC(C)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700520	1	43	0.0	-45.73	320.32	6.90	-38.83
CCCC(C)CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700520	1	43	0.0	-45.62	320.73	6.84	-38.78
CCCC(C)CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700520	1	43	0.0	-45.71	320.25	6.89	-38.82
COCCOCCOCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700522	0	46	0.0	-49.86	365.14	2.99	-46.87
COCCOCCOCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700522	1	46	0.0	-50.02	364.66	3.04	-46.98
COCCOCCOCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700522	1	46	0.0	-49.84	365.07	2.98	-46.86
COCCOCCOCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700522	1	46	0.0	-50.00	364.59	3.03	-46.97
C1=CC=C2C(=C1)CCC2CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700525	0	42	0.0	-48.01	321.21	8.12	-39.89
C1=CC=C2C(=C1)CCC2CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700525	1	42	0.0	-44.89	320.47	8.03	-36.86
C1=CC=C2C(=C1)CCC2CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700525	1	42	0.0	-48.00	321.13	8.12	-39.88
C1=CC=C2C(=C1)CCC2CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700525	1	42	0.0	-44.86	320.40	8.01	-36.85
COC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(F)C=C1	REAL250004700526	0	39	0.0	-48.05	314.20	5.49	-42.56
COC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(F)C=C1	REAL250004700526	1	39	0.0	-49.59	311.59	5.73	-43.86
CS(=O)(=O)C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700527	1	35	0.0	-57.46	303.14	1.23	-56.23
CS(=O)(=O)C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700527	1	35	0.0	-59.93	300.76	1.17	-58.76
COC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004700528	0	39	0.0	-44.72	294.03	4.42	-40.30
COC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004700528	1	39	0.0	-45.24	294.96	4.76	-40.48
COC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004700528	1	39	0.0	-44.71	293.95	4.42	-40.29
COC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004700528	1	39	0.0	-45.23	294.90	4.75	-40.48
CCOC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700529	0	39	0.0	-43.68	300.41	5.16	-38.52
CCOC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700529	1	39	0.0	-45.41	298.81	5.06	-40.35
CCOC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004700529	1	39	0.0	-43.63	300.34	5.15	-38.48
CCOC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004700529	1	39	0.0	-45.34	298.75	5.04	-40.30
FC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700530	0	32	0.0	-53.74	280.49	6.10	-47.64
FC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700530	1	32	0.0	-53.75	280.62	6.12	-47.63
FC(F)(F)C1=NC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700531	1	34	0.0	-52.88	282.95	4.88	-48.00
FC(F)(F)C1=NC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700531	1	34	0.0	-45.65	280.48	4.87	-40.78
COC1=CC=CC=C1OCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700533	0	40	0.0	-48.29	314.83	5.33	-42.96
COC1=CC=CC=C1OCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700533	1	40	0.0	-50.61	316.58	5.17	-45.44
ClC1=CN=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700534	0	31	0.0	-49.73	268.58	4.25	-45.48
ClC1=CN=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700534	1	31	0.0	-49.21	267.05	4.21	-45.00
COC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=NC=C1C	REAL250004700535	0	38	0.0	-43.24	303.91	3.75	-39.49
COC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=NC=C1C	REAL250004700535	1	38	0.0	-45.94	303.77	4.02	-41.92
O=[N+]([O-])C1=CC(F)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700536	0	34	0.0	-46.46	285.53	6.34	-40.12
O=[N+]([O-])C1=CC(F)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700536	1	34	0.0	-49.18	285.72	6.40	-42.78
NS(=O)(=O)CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700538	0	33	0.0	-59.99	276.92	-1.67	-61.66
NS(=O)(=O)CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700538	1	33	0.0	-59.80	277.64	-1.54	-61.34
NS(=O)(=O)CCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700538	1	33	0.0	-59.95	276.85	-1.67	-61.62
NS(=O)(=O)CCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700538	1	33	0.0	-59.71	277.57	-1.54	-61.25
CC(C)(C)N1N=NC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700541	0	42	0.0	-51.63	333.84	4.12	-47.51
CC(C)(C)N1N=NC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700541	1	42	0.0	-53.67	332.84	4.18	-49.49
ClC1=CC=CN=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700543	1	31	0.0	-40.74	268.39	4.35	-36.39
ClC1=CC=CN=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700543	1	31	0.0	-40.62	268.29	4.23	-36.39
ClC1=CC=CN=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700544	1	31	0.0	-40.74	268.39	4.35	-36.39
ClC1=CC=CN=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700544	1	31	0.0	-40.62	268.29	4.23	-36.39
CC(C)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700545	0	41	0.0	-44.02	318.68	7.47	-36.55
CC(C)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700545	1	41	0.0	-44.40	315.66	7.48	-36.92
CC1(C)CCCCC1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700546	0	44	0.0	-45.67	301.99	6.26	-39.41
CC1(C)CCCCC1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700546	1	44	0.0	-45.14	301.15	6.23	-38.91
CC1(C)CCCCC1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700546	1	44	0.0	-45.62	301.92	6.25	-39.37
CC1(C)CCCCC1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700546	1	44	0.0	-45.10	301.08	6.22	-38.88
CNS(=O)(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700547	1	33	0.0	-56.79	276.85	-1.20	-57.99
CNS(=O)(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700547	1	33	0.0	-61.68	276.11	-1.15	-62.83
CS(=O)(=O)N1CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700548	0	37	0.0	-59.56	306.04	0.66	-58.90
CS(=O)(=O)N1CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700548	1	37	0.0	-62.54	305.92	0.70	-61.84
CS(=O)(=O)N1CC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700548	1	37	0.0	-59.52	305.98	0.65	-58.87
CS(=O)(=O)N1CC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700548	1	37	0.0	-62.53	305.84	0.70	-61.83
C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)OC(C2=CC=CC=C2)=N1	REAL250004700549	0	38	0.0	-51.15	315.45	4.27	-46.88
C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)OC(C2=CC=CC=C2)=N1	REAL250004700549	1	38	0.0	-49.04	316.42	4.32	-44.72
OC1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004700550	0	37	0.0	-45.31	272.41	0.99	-44.32
OC1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004700550	1	37	0.0	-46.68	272.01	0.94	-45.74
OC1(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004700550	1	37	0.0	-45.22	272.34	0.97	-44.25
OC1(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004700550	1	37	0.0	-46.65	271.94	0.93	-45.72
FC1=CN2C(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004700551	0	35	0.0	-51.22	292.67	6.08	-45.14
FC1=CN2C(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004700551	1	35	0.0	-51.22	291.96	6.10	-45.12
CC(C)(C)OC(=O)C(C1CC1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700552	1	44	0.0	-40.58	333.17	6.78	-33.80
CC(C)(C)OC(=O)C(C1CC1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700552	1	44	0.0	-40.80	325.65	6.64	-34.16
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)CC1(O)CCC1	REAL250004700553	0	40	0.0	-46.01	306.76	-0.11	-46.12
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)CC1(O)CCC1	REAL250004700553	1	40	0.0	-46.35	303.35	0.26	-46.09
C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C(C2=CC=CC=N2)O1	REAL250004700554	0	37	0.0	-47.85	311.63	2.13	-45.72
C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C(C2=CC=CC=N2)O1	REAL250004700554	1	37	0.0	-49.71	310.97	2.25	-47.46
C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C(C2CC2)O1	REAL250004700555	1	35	0.0	-43.89	288.44	2.52	-41.37
C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C(C2CC2)O1	REAL250004700555	1	35	0.0	-46.67	288.59	2.68	-43.99
COC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700556	0	39	0.0	-46.63	308.27	5.62	-41.01
COC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700556	1	39	0.0	-47.14	306.79	5.66	-41.48
COC(=O)CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700559	0	37	0.0	-50.55	297.01	4.96	-45.59
COC(=O)CCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700559	1	37	0.0	-50.55	297.03	4.93	-45.62
COC(=O)CCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700559	1	37	0.0	-50.51	296.95	4.95	-45.56
COC(=O)CCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700559	1	37	0.0	-50.58	296.96	4.91	-45.67
OC1=CC=C(Cl)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700561	0	33	0.0	-46.14	282.66	3.25	-42.89
OC1=CC=C(Cl)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700561	1	33	0.0	-42.77	282.55	3.27	-39.50
COC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004700562	0	39	0.0	-46.61	302.12	5.58	-41.03
COC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004700562	1	39	0.0	-46.89	302.99	5.55	-41.34
CC(C1=CC=C(F)N=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700563	0	34	0.0	-49.48	275.58	4.42	-45.06
CC(C1=CC=C(F)N=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700563	1	34	0.0	-56.09	275.49	4.34	-51.75
C1=CC(SCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700565	0	35	0.0	-54.22	294.58	5.14	-49.08
C1=CC(SCC[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700565	1	35	0.0	-54.19	294.63	5.14	-49.05
COC(=O)C1=CN=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700566	0	36	0.0	-50.91	304.54	2.44	-48.47
COC(=O)C1=CN=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700566	1	36	0.0	-52.50	304.16	2.67	-49.83
FC1(F)CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700570	0	35	0.0	-52.29	269.44	5.16	-47.13
FC1(F)CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700570	1	35	0.0	-50.15	275.64	5.47	-44.68
FC1(F)CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700570	1	35	0.0	-52.29	269.36	5.14	-47.15
FC1(F)CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700570	1	35	0.0	-50.12	275.57	5.46	-44.66
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCOCC1	REAL250004700571	0	40	0.0	-48.10	304.50	3.33	-44.77
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCOCC1	REAL250004700571	1	40	0.0	-48.17	306.11	3.06	-45.11
CC(C)(C)C1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700572	0	41	0.0	-43.05	322.41	6.50	-36.55
CC(C)(C)C1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700572	1	41	0.0	-44.47	321.77	6.62	-37.85
O=C1C([N@@H+]2CCC(C3=NN=N[N-]3)C2)CCN1C1CCC1	REAL250004700574	0	40	0.0	-54.87	300.96	4.58	-50.29
O=C1C([N@H+]2CCC(C3=NN=N[N-]3)C2)CCN1C1CCC1	REAL250004700574	1	40	0.0	-54.82	301.12	4.58	-50.24
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)CC1(O)CCOCC1	REAL250004700576	0	44	0.0	-46.87	325.42	0.06	-46.81
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)CC1(O)CCOCC1	REAL250004700576	1	44	0.0	-48.82	324.97	-0.06	-48.88
CC(O)(CC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700577	0	43	0.0	-49.04	323.03	2.23	-46.81
CC(O)(CC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700577	1	43	0.0	-49.01	319.80	1.76	-47.25
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C1Cl	REAL250004700578	0	34	0.0	-44.39	289.58	4.74	-39.65
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C1Cl	REAL250004700578	1	34	0.0	-48.16	289.42	5.01	-43.15
CC1=CC(C)=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004700579	0	40	0.0	-46.09	303.34	5.48	-40.61
CC1=CC(C)=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004700579	1	40	0.0	-47.53	300.98	5.17	-42.36
C[NH+]1CCC(NC(=O)CN2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700580	0	44	0.0	-70.20	333.23	1.04	-69.16
C[NH+]1CCC(NC(=O)CN2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700580	1	44	0.0	-70.17	333.29	1.06	-69.11
CC1(C)COC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700581	0	39	0.0	-41.73	293.45	4.32	-37.41
CC1(C)COC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700581	1	39	0.0	-41.40	292.98	4.37	-37.03
CC1(C)COC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700581	1	39	0.0	-41.70	293.39	4.30	-37.40
CC1(C)COC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700581	1	39	0.0	-41.37	292.91	4.36	-37.01
CC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)CC(C)(C)C	REAL250004700583	0	43	0.0	-44.76	308.55	6.41	-38.35
CC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)CC(C)(C)C	REAL250004700583	1	43	0.0	-44.72	306.39	6.33	-38.39
CC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)CC(C)(C)C	REAL250004700583	1	43	0.0	-44.71	308.48	6.39	-38.32
CC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)CC(C)(C)C	REAL250004700583	1	43	0.0	-44.70	306.31	6.33	-38.37
C1=NN2C(=N1)CCC2C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700584	0	35	0.0	-52.74	275.69	5.11	-47.63
C1=NN2C(=N1)CCC2C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700584	1	35	0.0	-59.29	277.62	5.21	-54.08
C1=NN2C(=N1)CCC2C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700584	1	35	0.0	-52.69	275.63	5.10	-47.59
C1=NN2C(=N1)CCC2C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700584	1	35	0.0	-59.22	277.56	5.20	-54.02
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004700585	0	35	0.0	-47.45	284.64	6.25	-41.20
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004700585	1	35	0.0	-47.46	284.81	6.27	-41.19
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C#N	REAL250004700586	0	36	0.0	-52.77	297.92	6.45	-46.32
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C#N	REAL250004700586	1	36	0.0	-53.03	295.43	6.44	-46.59
N#CC1(CC(O)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700587	0	37	0.0	-55.40	297.64	2.80	-52.60
N#CC1(CC(O)C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700587	1	37	0.0	-56.68	298.77	2.80	-53.88
C1=CC2=C(CCOC2)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700589	0	40	0.0	-46.63	306.43	5.67	-40.96
C1=CC2=C(CCOC2)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700589	1	40	0.0	-46.92	304.79	5.57	-41.35
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCOCC1	REAL250004700590	0	38	0.0	-46.68	286.89	1.05	-45.63
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CCOCC1	REAL250004700590	1	38	0.0	-46.78	286.91	1.04	-45.74
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)N1CCOCC1	REAL250004700590	1	38	0.0	-46.60	286.82	1.05	-45.55
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)N1CCOCC1	REAL250004700590	1	38	0.0	-46.71	286.84	1.04	-45.67
OC1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004700591	0	39	0.0	-43.24	280.61	3.46	-39.78
OC1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004700591	1	39	0.0	-48.11	280.10	3.44	-44.67
OC1(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004700591	1	39	0.0	-43.19	280.53	3.46	-39.73
OC1(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004700591	1	39	0.0	-48.09	280.03	3.43	-44.66
CC(C)(C)OC(=O)C=CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700593	1	41	0.0	-51.09	323.43	6.08	-45.01
CC(C)(C)OC(=O)C=CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700593	1	41	0.0	-51.45	322.68	6.07	-45.38
CC1(C)COC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700594	0	39	0.0	-41.73	293.45	4.32	-37.41
CC1(C)COC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700594	1	39	0.0	-41.40	292.98	4.37	-37.03
CC1(C)COC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700594	1	39	0.0	-41.70	293.39	4.30	-37.40
CC1(C)COC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700594	1	39	0.0	-41.37	292.91	4.36	-37.01
COC(=O)C1=CSC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700595	0	35	0.0	-50.81	305.15	5.37	-45.44
COC(=O)C1=CSC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700595	1	35	0.0	-49.97	305.32	5.48	-44.49
CC1(C)CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)OC1	REAL250004700596	0	42	0.0	-44.75	308.05	5.13	-39.62
CC1(C)CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)OC1	REAL250004700596	1	42	0.0	-45.01	309.60	4.86	-40.15
CC(C)(C)SCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700597	0	41	0.0	-46.67	321.63	6.60	-40.07
CC(C)(C)SCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700597	1	41	0.0	-47.27	320.58	6.63	-40.64
CC(C)(C)SCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700597	1	41	0.0	-46.64	321.57	6.58	-40.06
CC(C)(C)SCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700597	1	41	0.0	-47.28	320.50	6.63	-40.65
C1=CN=C2C(=C1)CCCC2[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700598	0	38	0.0	-44.18	288.32	6.08	-38.10
C1=CN=C2C(=C1)CCCC2[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700598	1	38	0.0	-44.61	287.97	6.06	-38.55
ClC1=CN=CC(Cl)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700599	1	31	0.0	-41.19	277.11	4.59	-36.60
ClC1=CN=CC(Cl)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700599	1	31	0.0	-40.72	275.52	4.36	-36.36
CCC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700600	0	38	0.0	-44.69	300.16	7.06	-37.63
CCC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700600	1	38	0.0	-44.97	300.63	6.98	-37.99
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1[N+](=O)[O-]	REAL250004700601	0	37	0.0	-54.18	304.97	6.85	-47.33
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1[N+](=O)[O-]	REAL250004700601	1	37	0.0	-56.08	303.07	6.85	-49.23
CC1=NSC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700605	0	31	0.0	-48.32	265.31	4.09	-44.23
CC1=NSC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700605	1	31	0.0	-47.83	265.35	4.01	-43.82
CC1(C)CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C)(C)O1	REAL250004700606	0	45	0.0	-49.85	323.08	4.97	-44.88
CC1(C)CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C)(C)O1	REAL250004700606	1	45	0.0	-47.21	317.07	4.72	-42.49
CC1(C)CC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C(C)(C)O1	REAL250004700606	1	45	0.0	-49.82	323.01	4.95	-44.87
CC1(C)CC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C(C)(C)O1	REAL250004700606	1	45	0.0	-47.17	317.00	4.71	-42.46
C(C1CCC2(CCC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700607	0	40	0.0	-43.11	300.40	5.26	-37.85
C(C1CCC2(CCC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700607	1	40	0.0	-44.19	300.87	5.27	-38.92
FC(F)(F)OCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700608	0	32	0.0	-49.60	272.53	3.02	-46.58
FC(F)(F)OCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700608	1	32	0.0	-48.97	272.08	2.98	-45.99
CS(=O)(=O)CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700609	0	37	0.0	-57.75	305.18	1.68	-56.07
CS(=O)(=O)CCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700609	1	37	0.0	-59.86	305.14	1.72	-58.14
CS(=O)(=O)CCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700609	1	37	0.0	-57.69	305.11	1.68	-56.01
CS(=O)(=O)CCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700609	1	37	0.0	-59.83	305.07	1.71	-58.12
C1=CC=C(C2CCC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)O2)C=C1	REAL250004700610	0	43	0.0	-47.56	334.33	6.87	-40.69
C1=CC=C(C2CCC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)O2)C=C1	REAL250004700610	1	43	0.0	-46.06	335.75	6.85	-39.21
O=C1OCCN1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700611	0	34	0.0	-58.52	274.83	2.78	-55.74
O=C1OCCN1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700611	1	34	0.0	-55.97	274.83	2.77	-53.20
O=C1OCCN1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700611	1	34	0.0	-58.45	274.76	2.77	-55.68
O=C1OCCN1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700611	1	34	0.0	-55.96	274.76	2.76	-53.20
C(C1CCC2(CCOCC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700612	0	44	0.0	-47.49	327.08	4.00	-43.49
C(C1CCC2(CCOCC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700612	1	44	0.0	-45.75	326.78	3.97	-41.78
CC1(C)CCCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700613	0	42	0.0	-41.56	307.89	4.99	-36.57
CC1(C)CCCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700613	1	42	0.0	-42.80	308.23	5.02	-37.78
CC1(C)CCCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700613	1	42	0.0	-41.55	307.82	4.98	-36.57
CC1(C)CCCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700613	1	42	0.0	-42.79	308.15	5.01	-37.78
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)CC1(O)CCCCC1	REAL250004700615	0	46	0.0	-45.94	331.81	2.51	-43.43
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)CC1(O)CCCCC1	REAL250004700615	1	46	0.0	-47.05	333.38	2.38	-44.67
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)CC1(O)CCCC1	REAL250004700616	0	43	0.0	-46.07	321.02	1.57	-44.50
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)CC1(O)CCCC1	REAL250004700616	1	43	0.0	-47.88	317.60	0.96	-46.92
O=[N+]([O-])C1=CC=C(F)C=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700617	1	34	0.0	-44.69	282.99	6.38	-38.31
O=[N+]([O-])C1=CC=C(F)C=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700617	1	34	0.0	-43.87	285.96	6.30	-37.57
O=C1NC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C12	REAL250004700618	0	38	0.0	-60.51	304.92	4.61	-55.90
O=C1NC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C12	REAL250004700618	1	38	0.0	-57.11	304.24	4.65	-52.46
COC1=NSC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700619	1	32	0.0	-44.85	268.98	1.47	-43.38
COC1=NSC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700619	1	32	0.0	-45.90	276.15	1.50	-44.40
FC1(F)CCCC1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700620	0	38	0.0	-43.02	292.71	6.00	-37.02
FC1(F)CCCC1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700620	1	38	0.0	-46.58	293.15	6.02	-40.56
FC1(F)CCCC1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700620	1	38	0.0	-42.99	292.64	5.99	-37.00
FC1(F)CCCC1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700620	1	38	0.0	-46.55	293.08	6.00	-40.55
CC(C)OC(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700621	0	37	0.0	-53.14	296.82	5.06	-48.08
CC(C)OC(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700621	1	37	0.0	-51.25	296.11	5.02	-46.23
CC(C)OC(=O)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700621	1	37	0.0	-53.12	296.75	5.06	-48.06
CC(C)OC(=O)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700621	1	37	0.0	-51.22	296.04	5.02	-46.20
FC1=CC=CC(C2CC2[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700622	0	36	0.0	-50.19	294.52	6.99	-43.20
FC1=CC=CC(C2CC2[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700622	1	36	0.0	-49.56	294.10	6.96	-42.60
FC1=CC=CC(C2CC2[N@@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700622	1	36	0.0	-50.12	294.45	6.97	-43.15
FC1=CC=CC(C2CC2[N@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700622	1	36	0.0	-49.56	294.04	6.95	-42.61
ClC1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004700623	1	28	0.0	-43.51	253.95	3.01	-40.50
ClC1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004700623	1	28	0.0	-48.00	259.08	3.20	-44.80
C1=CN=C2C=CC=C(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)C2=C1	REAL250004700625	0	37	0.0	-49.47	292.88	5.91	-43.56
C1=CN=C2C=CC=C(C[N@H+]3CCC(C4=NN=N[N-]4)C3)C2=C1	REAL250004700625	1	37	0.0	-51.96	294.17	5.88	-46.08
C1=CN=C2C=CC=C(C[N@@H+]3CCC(C4=N[N-]N=N4)C3)C2=C1	REAL250004700625	1	37	0.0	-49.46	292.81	5.89	-43.57
C1=CN=C2C=CC=C(C[N@H+]3CCC(C4=N[N-]N=N4)C3)C2=C1	REAL250004700625	1	37	0.0	-51.89	294.10	5.87	-46.02
OC(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700626	0	39	0.0	-49.62	308.56	4.07	-45.55
OC(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004700626	1	39	0.0	-49.54	308.54	4.09	-45.45
OC(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700626	1	39	0.0	-49.58	308.49	4.06	-45.52
OC(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004700626	1	39	0.0	-49.46	308.47	4.08	-45.38
CC(C)(O)CC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700627	0	39	0.0	-49.03	293.47	0.65	-48.38
CC(C)(O)CC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700627	1	39	0.0	-49.02	295.69	0.60	-48.42
CC(C)OC[C@@H](O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700628	0	39	0.0	-46.62	306.15	1.17	-45.45
CC(C)OC[C@@H](O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700628	1	39	0.0	-47.58	302.84	1.50	-46.08
CC(C)OC[C@H](O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700629	0	39	0.0	-48.10	303.80	1.35	-46.75
CC(C)OC[C@H](O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700629	1	39	0.0	-48.35	305.74	1.13	-47.22
CC1=NC=C([N+](=O)[O-])N1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700631	0	37	0.0	-60.52	307.58	6.44	-54.08
CC1=NC=C([N+](=O)[O-])N1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700631	1	37	0.0	-56.33	305.96	6.44	-49.89
C(C1CC2CCCC2O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700633	0	40	0.0	-43.76	295.91	5.12	-38.64
C(C1CC2CCCC2O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700633	1	40	0.0	-43.87	294.71	5.21	-38.66
C(C1CC2(CCC2)CO1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700634	0	40	0.0	-44.96	301.60	4.76	-40.20
C(C1CC2(CCC2)CO1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700634	1	40	0.0	-41.52	299.66	5.04	-36.48
O=S(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700635	1	30	0.0	-61.76	272.53	1.80	-59.96
O=S(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700635	1	30	0.0	-59.75	272.05	1.82	-57.93
FC1(F)C2CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)CC21	REAL250004700636	0	36	0.0	-52.32	284.10	6.18	-46.14
FC1(F)C2CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)CC21	REAL250004700636	1	36	0.0	-49.65	282.15	6.08	-43.57
FC1(F)C2CC(C[N@@H+]3CCC(C4=N[N-]N=N4)C3)CC21	REAL250004700636	1	36	0.0	-52.31	284.03	6.17	-46.14
FC1(F)C2CC(C[N@H+]3CCC(C4=N[N-]N=N4)C3)CC21	REAL250004700636	1	36	0.0	-49.58	282.07	6.08	-43.50
N#CC1(CC(O)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004700637	0	40	0.0	-53.45	315.62	3.06	-50.39
N#CC1(CC(O)C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004700637	1	40	0.0	-53.12	312.19	3.45	-49.67
C(C1CCC(C2CC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700638	0	40	0.0	-41.97	305.83	5.52	-36.45
C(C1CCC(C2CC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700638	1	40	0.0	-43.03	308.08	5.39	-37.64
C1=CC=C2NC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004700639	1	35	0.0	-48.20	286.30	4.31	-43.89
C1=CC=C2NC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004700639	1	35	0.0	-47.97	285.42	4.31	-43.66
CC1=CC(C#N)=CC(C)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700640	0	39	0.0	-50.47	307.41	6.93	-43.54
CC1=CC(C#N)=CC(C)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700640	1	39	0.0	-51.19	306.74	6.95	-44.24
N#CC1=CC(Cl)=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700641	0	33	0.0	-54.35	296.01	6.45	-47.90
N#CC1=CC(Cl)=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700641	1	33	0.0	-55.59	295.22	6.43	-49.16
C(C1COC2(CCCCC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700642	0	44	0.0	-45.15	326.01	5.14	-40.01
C(C1COC2(CCCCC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700642	1	44	0.0	-46.47	325.12	5.22	-41.25
C([N@@H+]1CCC(C2=NN=N[N-]2)C1)C1(C2CCCCO2)CCC1	REAL250004700643	0	46	0.0	-40.26	323.81	6.23	-34.03
C([N@H+]1CCC(C2=NN=N[N-]2)C1)C1(C2CCCCO2)CCC1	REAL250004700643	1	46	0.0	-41.93	323.23	5.96	-35.97
C([N@@H+]1CCC(C2=N[N-]N=N2)C1)C1(C2CCCCO2)CCC1	REAL250004700643	1	46	0.0	-40.22	323.74	6.23	-33.99
C([N@H+]1CCC(C2=N[N-]N=N2)C1)C1(C2CCCCO2)CCC1	REAL250004700643	1	46	0.0	-41.85	323.16	5.95	-35.90
CC(O)(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(F)C=C1	REAL250004700645	0	39	0.0	-48.44	301.54	4.30	-44.14
CC(O)(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=C(F)C=C1	REAL250004700645	1	39	0.0	-50.07	304.98	4.20	-45.87
C(C1CCC2(CCC2)CO1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700646	0	43	0.0	-45.02	316.15	5.70	-39.32
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COCC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004700673	0	41	0.0	-45.58	300.52	4.64	-40.94
COCC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004700673	1	41	0.0	-45.60	300.49	4.64	-40.96
COCC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004700673	1	41	0.0	-45.54	300.45	4.63	-40.91
COCC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004700673	1	41	0.0	-45.55	300.42	4.63	-40.92
CCOCCOCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700674	0	39	0.0	-42.63	306.60	3.18	-39.45
CCOCCOCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700674	1	39	0.0	-45.24	309.26	3.04	-42.20
COC(=O)C1=CN=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700675	0	37	0.0	-51.86	308.01	4.44	-47.42
COC(=O)C1=CN=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700675	1	37	0.0	-52.93	306.12	4.42	-48.51
FC(F)(F)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700676	0	35	0.0	-49.56	297.43	6.57	-42.99
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C(C1CCC2(COC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700677	0	38	0.0	-47.00	291.64	2.72	-44.28
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C(C1CCC(C2CC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700679	0	40	0.0	-41.97	305.83	5.52	-36.45
C(C1CCC(C2CC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700679	1	40	0.0	-43.03	308.08	5.39	-37.64
C1=CC2=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=CC=C2N=C1	REAL250004700680	0	37	0.0	-51.62	299.64	5.93	-45.69
C1=CC2=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=CC=C2N=C1	REAL250004700680	1	37	0.0	-51.79	296.48	5.91	-45.88
CC1=C(C(C)[N@@H+]2CCC(C3=NN=N[N-]3)C2)SN=N1	REAL250004700681	0	33	0.0	-48.11	275.35	3.37	-44.74
CC1=C(C(C)[N@H+]2CCC(C3=NN=N[N-]3)C2)SN=N1	REAL250004700681	1	33	0.0	-53.45	275.84	3.38	-50.07
CC1=CC(C)=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700685	0	37	0.0	-41.65	297.03	5.01	-36.64
CC1=CC(C)=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700685	1	37	0.0	-44.07	297.04	5.26	-38.81
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC2=CC=CC=C2O1	REAL250004700686	0	39	0.0	-50.83	318.12	4.08	-46.75
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC2=CC=CC=C2O1	REAL250004700686	1	39	0.0	-51.25	317.18	3.88	-47.37
N#CC1(CCCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004700687	0	42	0.0	-53.67	329.67	7.07	-46.60
N#CC1(CCCC[N@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004700687	1	42	0.0	-55.58	328.24	7.01	-48.57
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N#CC1(CCCC[N@H+]2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004700687	1	42	0.0	-55.53	328.17	7.01	-48.52
CN(C)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700688	0	39	0.0	-43.36	306.86	5.39	-37.97
CN(C)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700688	1	39	0.0	-42.39	307.34	5.49	-36.90
C1=CC2=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=CC=C2C=N1	REAL250004700689	0	37	0.0	-52.66	298.89	6.04	-46.62
C1=CC2=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=CC=C2C=N1	REAL250004700689	1	37	0.0	-52.59	298.56	6.02	-46.57
CC1(C)CN(C(=O)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004700690	1	43	0.0	-46.41	323.17	3.38	-43.03
CC1(C)CN(C(=O)C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004700690	1	43	0.0	-46.63	322.95	3.38	-43.25
N#CC1=CC(F)=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700691	0	33	0.0	-55.02	285.69	6.00	-49.02
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CC(C)C1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700693	0	41	0.0	-43.47	313.29	7.46	-36.01
CC(C)C1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700693	1	41	0.0	-42.29	310.47	7.41	-34.88
CC(C)C1=CC=CC=C1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700693	1	41	0.0	-43.43	313.23	7.45	-35.98
CC(C)C1=CC=CC=C1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700693	1	41	0.0	-42.27	310.41	7.40	-34.87
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCOC1	REAL250004700694	0	37	0.0	-47.49	287.19	2.47	-45.02
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCOC1	REAL250004700694	1	37	0.0	-48.39	288.50	2.24	-46.15
CC(C)(C)C1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700695	1	40	0.0	-46.96	317.82	2.87	-44.09
CC(C)(C)C1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700695	1	40	0.0	-43.43	318.57	2.91	-40.52
CCC1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=NO1	REAL250004700696	0	37	0.0	-48.37	288.63	4.94	-43.43
CCC1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=NO1	REAL250004700696	1	37	0.0	-49.15	294.77	5.05	-44.10
C(C1=NOC2=C1COCC2)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700697	1	36	0.0	-48.58	284.45	3.09	-45.49
C(C1=NOC2=C1COCC2)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700697	1	36	0.0	-47.31	287.53	3.40	-43.91
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C(C1CCC2(CC2)CC1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700700	0	42	0.0	-46.19	310.59	7.26	-38.93
C(C1CCC2(CC2)CC1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700700	1	42	0.0	-46.27	310.56	7.27	-39.00
C(C1CCC2(CC2)CC1)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700700	1	42	0.0	-46.13	310.52	7.24	-38.89
C(C1CCC2(CC2)CC1)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700700	1	42	0.0	-46.20	310.48	7.27	-38.93
FC(F)(F)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700701	1	34	0.0	-52.24	291.60	4.71	-47.53
FC(F)(F)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700701	1	34	0.0	-49.13	293.37	5.05	-44.08
COC(=O)C1=CC=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700702	0	37	0.0	-47.42	308.04	4.44	-42.98
COC(=O)C1=CC=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700702	1	37	0.0	-48.05	308.10	4.63	-43.42
C1=NN(C2CCCC2)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700704	0	42	0.0	-48.60	323.44	6.08	-42.52
C1=NN(C2CCCC2)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700704	1	42	0.0	-48.70	323.45	6.09	-42.61
O=C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCCO1	REAL250004700705	1	38	0.0	-48.19	295.03	4.78	-43.41
O=C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCCO1	REAL250004700705	1	38	0.0	-52.59	295.10	4.76	-47.83
C1=CC=C2C(=C1)OCC2C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700706	0	37	0.0	-52.64	286.47	5.19	-47.45
C1=CC=C2C(=C1)OCC2C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700706	1	37	0.0	-50.99	290.18	5.50	-45.49
C1=CC=C2C(=C1)OCC2C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700706	1	37	0.0	-52.60	286.40	5.17	-47.43
C1=CC=C2C(=C1)OCC2C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700706	1	37	0.0	-50.99	290.10	5.49	-45.50
C(COC1CCC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700707	0	39	0.0	-46.46	303.18	4.81	-41.65
C(COC1CCC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700707	1	39	0.0	-46.04	302.74	4.77	-41.27
C(COC1CCC1)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700707	1	39	0.0	-46.41	303.11	4.79	-41.62
C(COC1CCC1)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700707	1	39	0.0	-45.98	302.67	4.77	-41.21
FC(F)CN1N=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700708	1	35	0.0	-49.39	291.30	4.39	-45.00
FC(F)CN1N=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700708	1	35	0.0	-54.25	292.85	4.33	-49.92
FC(F)(F)C1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700709	0	32	0.0	-44.89	260.57	5.21	-39.68
FC(F)(F)C1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700709	1	32	0.0	-41.73	257.45	5.03	-36.70
CC(C1=CC=C(Cl)N=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700710	0	34	0.0	-48.38	286.03	4.90	-43.48
CC(C1=CC=C(Cl)N=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700710	1	34	0.0	-52.29	284.75	4.84	-47.45
FC1=CC=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700711	0	35	0.0	-53.11	286.88	6.46	-46.65
FC1=CC=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700711	1	35	0.0	-53.11	286.32	6.49	-46.62
FC1=CC=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700711	1	35	0.0	-53.09	286.81	6.45	-46.64
FC1=CC=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700711	1	35	0.0	-53.03	286.25	6.49	-46.54
C1=CN(C2=CC=C(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)C=N2)N=C1	REAL250004700712	0	38	0.0	-54.36	312.55	6.03	-48.33
C1=CN(C2=CC=C(C[N@H+]3CCC(C4=NN=N[N-]4)C3)C=N2)N=C1	REAL250004700712	1	38	0.0	-54.05	311.05	6.04	-48.01
CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004700713	0	35	0.0	-47.38	294.16	6.68	-40.70
CC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004700713	1	35	0.0	-48.16	292.64	6.72	-41.44
FC1=CN=CC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700714	0	34	0.0	-55.08	281.74	4.67	-50.41
FC1=CN=CC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700714	1	34	0.0	-56.24	280.72	4.73	-51.51
O[C@H]1C2=CC=CC=C2CC1[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700715	0	37	0.0	-45.07	290.68	3.24	-41.83
O[C@H]1C2=CC=CC=C2CC1[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700715	1	37	0.0	-47.64	290.53	3.55	-44.09
O[C@H]1C2=CC=CC=C2CC1[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700715	1	37	0.0	-45.03	290.60	3.23	-41.80
O[C@H]1C2=CC=CC=C2CC1[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700715	1	37	0.0	-47.62	290.46	3.54	-44.08
C1=CC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=C1OCC2	REAL250004700716	0	40	0.0	-51.21	315.88	6.20	-45.01
C1=CC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=C1OCC2	REAL250004700716	1	40	0.0	-52.86	315.86	6.26	-46.60
C1=CC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=CC2=C1OCC2	REAL250004700716	1	40	0.0	-51.12	315.81	6.20	-44.92
C1=CC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)=CC2=C1OCC2	REAL250004700716	1	40	0.0	-52.84	315.78	6.25	-46.59
FC(F)(F)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700717	1	34	0.0	-52.24	291.60	4.71	-47.53
FC(F)(F)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700717	1	34	0.0	-49.13	293.37	5.05	-44.08
CC(C(=O)N1CCC1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700718	0	36	0.0	-53.80	279.15	3.10	-50.70
CC(C(=O)N1CCC1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700718	1	36	0.0	-46.03	284.26	3.17	-42.86
CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C(C2CC2)N=N1	REAL250004700719	0	40	0.0	-51.14	315.60	5.53	-45.61
CC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C(C2CC2)N=N1	REAL250004700719	1	40	0.0	-51.85	315.07	5.56	-46.29
FCC1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700720	0	35	0.0	-42.53	279.82	6.43	-36.10
FCC1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700720	1	35	0.0	-45.19	278.31	6.36	-38.83
CN1C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCS1(=O)=O	REAL250004700721	0	37	0.0	-64.88	296.64	0.56	-64.32
CN1C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCS1(=O)=O	REAL250004700721	1	37	0.0	-59.72	295.67	0.57	-59.15
CN1C(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCS1(=O)=O	REAL250004700721	1	37	0.0	-64.84	296.57	0.55	-64.29
CN1C(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCS1(=O)=O	REAL250004700721	1	37	0.0	-59.65	295.60	0.57	-59.08
C(C1CCCC2(CCC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700722	0	43	0.0	-44.23	316.00	5.86	-38.37
C(C1CCCC2(CCC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700722	1	43	0.0	-41.48	315.28	5.94	-35.54
C(C1CCCC2(CCC2)O1)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700722	1	43	0.0	-44.21	315.93	5.85	-38.36
C(C1CCCC2(CCC2)O1)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700722	1	43	0.0	-41.41	315.21	5.93	-35.48
FC1(F)CCCC1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700723	0	38	0.0	-43.02	292.71	6.00	-37.02
FC1(F)CCCC1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700723	1	38	0.0	-46.58	293.15	6.02	-40.56
FC1(F)CCCC1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700723	1	38	0.0	-42.99	292.64	5.99	-37.00
FC1(F)CCCC1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700723	1	38	0.0	-46.55	293.08	6.00	-40.55
FCCN1C=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700725	0	35	0.0	-49.68	289.73	4.36	-45.32
FCCN1C=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700725	1	35	0.0	-49.06	289.95	4.35	-44.71
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1(O)CCOCC1	REAL250004700726	0	41	0.0	-46.69	299.22	-1.47	-48.16
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1(O)CCOCC1	REAL250004700726	1	41	0.0	-46.79	301.47	-1.77	-48.56
CCOC(=O)[C@@H]1C[C@H]1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700727	0	38	0.0	-50.66	308.07	5.84	-44.82
CCOC(=O)[C@@H]1C[C@H]1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700727	1	38	0.0	-51.73	309.02	5.83	-45.90
CCOC(=O)[C@@H]1C[C@H]1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700727	1	38	0.0	-50.61	307.99	5.83	-44.78
CCOC(=O)[C@@H]1C[C@H]1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700727	1	38	0.0	-51.64	308.95	5.82	-45.82
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCSCC1	REAL250004700728	0	40	0.0	-49.03	313.09	5.40	-43.63
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)OC1CCSCC1	REAL250004700728	1	40	0.0	-49.00	314.69	5.15	-43.85
C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C2CC2)=NO1	REAL250004700729	0	35	0.0	-51.98	287.94	5.25	-46.73
C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C2CC2)=NO1	REAL250004700729	1	35	0.0	-52.21	287.94	5.23	-46.98
FC1(F)COC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700730	0	33	0.0	-48.28	265.13	3.39	-44.89
FC1(F)COC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700730	1	33	0.0	-45.80	265.19	3.40	-42.40
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1(O)CCC1	REAL250004700731	0	37	0.0	-43.59	287.10	-1.04	-44.63
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1(O)CCC1	REAL250004700731	1	37	0.0	-44.63	283.00	-0.68	-45.31
FC1=CN=CC(F)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700732	1	31	0.0	-43.86	260.78	3.87	-39.99
FC1=CN=CC(F)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700732	1	31	0.0	-43.51	260.89	3.74	-39.77
C(C1=C2COCCC2=NN1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700733	0	37	0.0	-52.01	283.79	1.62	-50.39
C(C1=C2COCCC2=NN1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700733	1	37	0.0	-51.50	293.76	2.00	-49.50
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700735	0	38	0.0	-44.75	297.03	6.76	-37.99
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700735	1	38	0.0	-44.46	295.64	6.82	-37.64
CCOC(=O)C=CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700736	1	35	0.0	-51.46	290.68	5.02	-46.44
CCOC(=O)C=CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700736	1	35	0.0	-52.44	289.66	4.96	-47.48
CCCC(O)(CCC)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700737	0	44	0.0	-47.64	318.67	4.27	-43.37
CCCC(O)(CCC)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700737	1	44	0.0	-43.83	313.09	3.32	-40.51
CCCC(O)(CCC)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700737	1	44	0.0	-47.62	318.60	4.24	-43.38
CCCC(O)(CCC)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700737	1	44	0.0	-43.75	313.02	3.32	-40.43
CCOC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004700738	0	39	0.0	-53.93	315.46	5.84	-48.09
CCOC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004700738	1	39	0.0	-53.94	315.66	5.86	-48.08
CC(C)C1=NOC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700739	0	37	0.0	-51.77	298.18	4.91	-46.86
CC(C)C1=NOC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700739	1	37	0.0	-52.05	297.94	4.93	-47.12
CCOC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700740	0	38	0.0	-49.87	307.32	3.20	-46.67
CCOC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700740	1	38	0.0	-49.86	304.50	3.19	-46.67
C[C@@H]1C[C@H](C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C[C@H](C)O1	REAL250004700741	0	42	0.0	-48.55	312.62	5.09	-43.46
C[C@@H]1C[C@H](C[N@H+]2CCC(C3=NN=N[N-]3)C2)C[C@H](C)O1	REAL250004700741	1	42	0.0	-48.55	312.59	5.09	-43.46
C[C@@H]1C[C@H](C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C[C@H](C)O1	REAL250004700741	1	42	0.0	-48.52	312.54	5.08	-43.44
C[C@@H]1C[C@H](C[N@H+]2CCC(C3=N[N-]N=N3)C2)C[C@H](C)O1	REAL250004700741	1	42	0.0	-48.46	312.51	5.09	-43.37
C(CC1CCCCC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700742	0	44	0.0	-44.87	322.25	7.30	-37.57
C(CC1CCCCC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700742	1	44	0.0	-46.73	322.97	7.44	-39.29
C(CC1CCCCC1)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700742	1	44	0.0	-44.86	322.18	7.30	-37.56
C(CC1CCCCC1)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700742	1	44	0.0	-46.71	322.89	7.44	-39.27
CC1=CC=C(C(C)[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700744	0	41	0.0	-41.84	311.09	7.42	-34.42
CC1=CC=C(C(C)[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700744	1	41	0.0	-42.78	312.19	7.43	-35.35
CC1=CC=C(C(C)[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004700744	1	41	0.0	-41.82	311.02	7.42	-34.40
CC1=CC=C(C(C)[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004700744	1	41	0.0	-42.73	312.12	7.42	-35.31
C1=CC2=C(C=C1C[N@@H+]1CCC(C3=NN=N[N-]3)C1)CCOC2	REAL250004700745	0	40	0.0	-46.45	312.29	5.66	-40.79
C1=CC2=C(C=C1C[N@H+]1CCC(C3=NN=N[N-]3)C1)CCOC2	REAL250004700745	1	40	0.0	-46.79	309.14	5.64	-41.15
CC1=NC=CN=C1C(C)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700746	0	36	0.0	-48.59	284.35	2.99	-45.60
CC1=NC=CN=C1C(C)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700746	1	36	0.0	-41.62	284.37	3.11	-38.51
CCC(CC)C(=O)NCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700747	0	47	0.0	-52.75	355.44	4.29	-48.46
CCC(CC)C(=O)NCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700747	1	47	0.0	-53.01	359.84	4.34	-48.67
CCC(CC)C(=O)NCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700747	1	47	0.0	-52.67	355.38	4.28	-48.39
CCC(CC)C(=O)NCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700747	1	47	0.0	-52.97	359.78	4.34	-48.63
CCOCC1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700748	1	38	0.0	-42.77	321.24	3.30	-39.47
CCOCC1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700748	1	38	0.0	-44.38	320.50	3.46	-40.92
O=C(NCC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700749	0	36	0.0	-53.23	290.16	2.55	-50.68
O=C(NCC[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700749	1	36	0.0	-52.79	290.31	2.52	-50.27
CC(C1=NC=CS1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700750	0	31	0.0	-46.49	262.64	3.28	-43.21
CC(C1=NC=CS1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700750	1	31	0.0	-47.96	260.61	3.31	-44.65
COC(=O)C1CCCCC1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700751	0	44	0.0	-40.10	322.04	6.11	-33.99
COC(=O)C1CCCCC1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700751	1	44	0.0	-42.75	321.99	6.15	-36.60
COC(=O)C1CCCCC1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700751	1	44	0.0	-40.07	321.97	6.11	-33.96
COC(=O)C1CCCCC1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700751	1	44	0.0	-42.69	321.92	6.14	-36.55
C(C1OCC2CCOC21)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700752	0	38	0.0	-43.32	289.06	2.41	-40.91
C(C1OCC2CCOC21)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700752	1	38	0.0	-43.44	285.86	2.48	-40.96
C1=CC=C([C@@H]2C[C@H]2C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700754	0	39	0.0	-47.25	307.39	7.73	-39.52
C1=CC=C([C@@H]2C[C@H]2C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700754	1	39	0.0	-47.08	308.87	7.76	-39.32
C1=CC=C([C@@H]2C[C@H]2C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700754	1	39	0.0	-47.23	307.31	7.72	-39.51
C1=CC=C([C@@H]2C[C@H]2C[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700754	1	39	0.0	-47.03	308.81	7.74	-39.29
CC(C)(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700755	0	37	0.0	-49.54	290.23	5.27	-44.27
CC(C)(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700755	1	37	0.0	-49.54	290.26	5.30	-44.24
CC(C)(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004700755	1	37	0.0	-49.49	290.16	5.26	-44.23
CC(C)(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004700755	1	37	0.0	-49.50	290.20	5.29	-44.21
O=[N+]([O-])C1=CC=C(F)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700756	1	34	0.0	-52.26	292.41	6.37	-45.89
O=[N+]([O-])C1=CC=C(F)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700756	1	34	0.0	-51.45	284.90	6.02	-45.43
C1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C(C2CCC2)O1	REAL250004700757	1	38	0.0	-46.49	296.07	2.75	-43.74
C1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C(C2CCC2)O1	REAL250004700757	1	38	0.0	-45.96	303.47	3.14	-42.82
CC(C)CC1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700758	0	44	0.0	-44.77	327.70	8.12	-36.65
CC(C)CC1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700758	1	44	0.0	-42.70	329.25	8.15	-34.55
CC(C)CC1=CC=CC=C1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700758	1	44	0.0	-44.75	327.63	8.12	-36.63
CC(C)CC1=CC=CC=C1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700758	1	44	0.0	-42.70	329.17	8.14	-34.56
CC1=C(CCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004700759	0	37	0.0	-50.95	305.71	4.91	-46.04
CC1=C(CCC[N@H+]2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004700759	1	37	0.0	-50.90	305.48	4.91	-45.99
CC1=C(CCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004700759	1	37	0.0	-50.92	305.65	4.89	-46.03
CC1=C(CCC[N@H+]2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004700759	1	37	0.0	-50.87	305.42	4.90	-45.97
CC1=CC=C([N+](=O)[O-])C=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700760	0	37	0.0	-55.13	303.00	6.88	-48.25
CC1=CC=C([N+](=O)[O-])C=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700760	1	37	0.0	-54.42	299.97	6.91	-47.51
CC1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC(=O)N1	REAL250004700761	0	34	0.0	-51.51	280.87	2.36	-49.15
CC1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC(=O)N1	REAL250004700761	1	34	0.0	-52.58	277.57	2.63	-49.95
N#CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700762	0	32	0.0	-55.80	274.63	4.15	-51.65
N#CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700762	1	32	0.0	-50.71	274.39	4.30	-46.41
C(C1=NC2=C(CCCC2)N1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700763	1	39	0.0	-49.99	302.73	4.58	-45.41
C(C1=NC2=C(CCCC2)N1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700763	1	39	0.0	-44.95	302.19	4.60	-40.35
C1=CN2C=CC=C(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)C2=N1	REAL250004700765	0	35	0.0	-45.97	284.30	6.12	-39.85
C1=CN2C=CC=C(C[N@H+]3CCC(C4=NN=N[N-]4)C3)C2=N1	REAL250004700765	1	35	0.0	-42.94	280.97	6.10	-36.84
COC1=NSC(OC)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700766	1	36	0.0	-42.40	303.95	0.93	-41.47
COC1=NSC(OC)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700766	1	36	0.0	-42.00	301.65	1.08	-40.92
C1=NN2C(=N1)C=CC=C2C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700767	0	34	0.0	-51.22	279.38	5.89	-45.33
C1=NN2C(=N1)C=CC=C2C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700767	1	34	0.0	-48.59	276.41	6.15	-42.44
C1=CSC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700768	0	31	0.0	-49.97	265.55	3.60	-46.37
C1=CSC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700768	1	31	0.0	-51.49	264.25	3.56	-47.93
C1=CSC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700768	1	31	0.0	-49.96	265.48	3.59	-46.37
C1=CSC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700768	1	31	0.0	-51.47	264.18	3.54	-47.93
FC1CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700769	0	38	0.0	-48.00	283.47	6.02	-41.98
FC1CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700769	1	38	0.0	-47.90	283.93	6.02	-41.88
FC1CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700769	1	38	0.0	-47.98	283.39	6.00	-41.98
FC1CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700769	1	38	0.0	-47.87	283.85	6.01	-41.86
ClC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700770	0	31	0.0	-51.19	270.52	4.14	-47.05
ClC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700770	1	31	0.0	-48.29	270.68	4.42	-43.87
C(C1CC2COCCC2O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700771	0	41	0.0	-47.81	307.58	3.11	-44.70
C(C1CC2COCCC2O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700771	1	41	0.0	-47.94	307.57	3.03	-44.91
C([C@@H]1C[C@H]2COC[C@H]2O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700772	0	38	0.0	-46.84	286.24	2.73	-44.11
C([C@@H]1C[C@H]2COC[C@H]2O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700772	1	38	0.0	-46.20	287.18	2.39	-43.81
CC1=CC(Cl)=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700774	0	34	0.0	-43.91	292.26	4.81	-39.10
CC1=CC(Cl)=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700774	1	34	0.0	-44.07	291.90	5.01	-39.06
CC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)CC(F)(F)F	REAL250004700775	0	34	0.0	-48.57	272.14	5.05	-43.52
CC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)CC(F)(F)F	REAL250004700775	1	34	0.0	-50.33	271.38	5.10	-45.23
CC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)CC(F)(F)F	REAL250004700775	1	34	0.0	-48.52	272.07	5.04	-43.48
CC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)CC(F)(F)F	REAL250004700775	1	34	0.0	-50.37	271.31	5.10	-45.27
C(C1CC2(CO1)CCCCC2)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700776	0	46	0.0	-42.22	331.59	5.81	-36.41
C(C1CC2(CO1)CCCCC2)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700776	1	46	0.0	-41.89	329.38	6.08	-35.81
CC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004700777	0	37	0.0	-52.78	305.30	7.23	-45.55
CC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004700777	1	37	0.0	-44.49	302.68	7.20	-37.29
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)SC1CCCCC1	REAL250004700778	0	42	0.0	-46.43	324.66	7.28	-39.15
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)SC1CCCCC1	REAL250004700778	1	42	0.0	-46.49	324.66	7.30	-39.19
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)SC1CCCCC1	REAL250004700778	1	42	0.0	-46.42	324.58	7.27	-39.15
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)SC1CCCCC1	REAL250004700778	1	42	0.0	-46.44	324.59	7.30	-39.14
CC1(C)CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004700779	0	42	0.0	-47.52	305.41	4.71	-42.81
CC1(C)CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004700779	1	42	0.0	-48.44	305.71	4.76	-43.68
CC1(C)CC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004700779	1	42	0.0	-47.50	305.34	4.70	-42.80
CC1(C)CC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004700779	1	42	0.0	-48.41	305.64	4.76	-43.65
CC1CC(C)CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700780	0	44	0.0	-45.81	311.36	6.90	-38.91
CC1CC(C)CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700780	1	44	0.0	-44.62	313.74	6.92	-37.70
CC1CC(C)CC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700780	1	44	0.0	-45.76	311.28	6.87	-38.89
CC1CC(C)CC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700780	1	44	0.0	-44.57	313.67	6.90	-37.67
C(#CC1CCCCC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700781	1	40	0.0	-43.73	311.60	7.50	-36.23
C(#CC1CCCCC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700781	1	40	0.0	-43.87	311.61	7.50	-36.37
CC1=CC=CC=C1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700782	0	38	0.0	-48.81	296.70	6.94	-41.87
CC1=CC=CC=C1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700782	1	38	0.0	-47.06	295.32	6.86	-40.20
CC1=CC=CC=C1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700782	1	38	0.0	-48.79	296.62	6.93	-41.86
CC1=CC=CC=C1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700782	1	38	0.0	-47.06	295.25	6.84	-40.22
FC(F)(F)C1CCCC1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700783	0	38	0.0	-43.56	290.13	5.84	-37.72
FC(F)(F)C1CCCC1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700783	1	38	0.0	-48.22	298.41	6.24	-41.98
FC(F)(F)C1CCCC1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700783	1	38	0.0	-43.52	290.06	5.83	-37.69
FC(F)(F)C1CCCC1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700783	1	38	0.0	-48.20	298.34	6.23	-41.97
FC1(F)CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)OC1	REAL250004700785	0	36	0.0	-47.13	282.93	4.18	-42.95
FC1(F)CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)OC1	REAL250004700785	1	36	0.0	-51.34	282.81	4.30	-47.04
COC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCOC1	REAL250004700786	0	43	0.0	-45.25	318.17	3.18	-42.07
COC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCOC1	REAL250004700786	1	43	0.0	-47.31	314.96	3.45	-43.86
COC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCOC1	REAL250004700786	1	43	0.0	-45.14	318.10	3.17	-41.97
COC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCOC1	REAL250004700786	1	43	0.0	-47.29	314.89	3.43	-43.86
C1=NN2C=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=CC2=N1	REAL250004700787	0	34	0.0	-58.81	280.52	5.99	-52.82
C1=NN2C=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=CC2=N1	REAL250004700787	1	34	0.0	-62.17	278.46	5.95	-56.22
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)SC1CCOC1	REAL250004700788	0	37	0.0	-49.60	300.27	4.14	-45.46
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)SC1CCOC1	REAL250004700788	1	37	0.0	-48.98	299.92	4.18	-44.80
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)SC1CCOC1	REAL250004700788	1	37	0.0	-49.60	300.20	4.13	-45.47
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)SC1CCOC1	REAL250004700788	1	37	0.0	-48.96	299.85	4.18	-44.78
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)SC1CCOCC1	REAL250004700789	0	40	0.0	-50.07	316.65	4.94	-45.13
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)SC1CCOCC1	REAL250004700789	1	40	0.0	-48.98	315.86	4.89	-44.09
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)SC1CCOCC1	REAL250004700789	1	40	0.0	-50.07	316.57	4.94	-45.13
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)SC1CCOCC1	REAL250004700789	1	40	0.0	-48.97	315.79	4.89	-44.08
N#CC1(OCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004700790	0	41	0.0	-51.22	315.83	2.98	-48.24
N#CC1(OCC[N@H+]2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004700790	1	41	0.0	-49.00	318.51	2.83	-46.17
C(C1CCCC12CCOCC2)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700791	0	46	0.0	-48.21	324.67	5.46	-42.75
C(C1CCCC12CCOCC2)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700791	1	46	0.0	-50.61	324.22	5.47	-45.14
C(C1CCCC12CCOCC2)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700791	1	46	0.0	-48.11	324.59	5.46	-42.65
C(C1CCCC12CCOCC2)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700791	1	46	0.0	-50.61	324.14	5.45	-45.16
CC1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700792	1	31	0.0	-42.98	265.72	3.38	-39.60
CC1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700792	1	31	0.0	-41.75	265.44	3.40	-38.35
C1=CC2=CC=C(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)C=C2N=C1	REAL250004700793	0	37	0.0	-48.09	298.75	5.89	-42.20
C1=CC2=CC=C(C[N@H+]3CCC(C4=NN=N[N-]4)C3)C=C2N=C1	REAL250004700793	1	37	0.0	-48.76	298.18	5.97	-42.79
CC(CNC(=O)OC(C)(C)C)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700794	0	45	0.0	-48.28	341.76	3.03	-45.25
CC(CNC(=O)OC(C)(C)C)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700794	1	45	0.0	-47.94	335.10	3.00	-44.94
CC(CNC(=O)OC(C)(C)C)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700794	1	45	0.0	-48.26	341.69	3.02	-45.24
CC(CNC(=O)OC(C)(C)C)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700794	1	45	0.0	-47.95	335.03	2.98	-44.97
O=S1(=O)CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700795	0	35	0.0	-66.65	281.44	1.34	-65.31
O=S1(=O)CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700795	1	35	0.0	-62.80	281.79	1.28	-61.52
CC(C)(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700797	0	37	0.0	-49.54	290.23	5.27	-44.27
CC(C)(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700797	1	37	0.0	-49.54	290.26	5.30	-44.24
CC(C)(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004700797	1	37	0.0	-49.49	290.16	5.26	-44.23
CC(C)(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004700797	1	37	0.0	-49.50	290.20	5.29	-44.21
OC1(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC2CCC1CC2	REAL250004700798	0	43	0.0	-45.56	298.17	4.06	-41.50
OC1(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC2CCC1CC2	REAL250004700798	1	43	0.0	-44.12	301.52	3.96	-40.16
OC1(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC2CCC1CC2	REAL250004700798	1	43	0.0	-45.57	298.10	4.05	-41.52
OC1(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC2CCC1CC2	REAL250004700798	1	43	0.0	-44.09	301.45	3.95	-40.14
COC(=O)C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004700799	1	35	0.0	-42.87	294.27	4.46	-38.41
COC(=O)C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004700799	1	35	0.0	-46.33	293.81	4.37	-41.96
C(C1CCCC2(CCOC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700800	0	44	0.0	-44.64	320.70	3.82	-40.82
C(C1CCCC2(CCOC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700800	1	44	0.0	-46.17	320.14	4.00	-42.17
FC1=CC=CN2C=C(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)N=C12	REAL250004700801	1	35	0.0	-47.91	292.93	6.16	-41.75
FC1=CC=CN2C=C(C[N@H+]3CCC(C4=NN=N[N-]4)C3)N=C12	REAL250004700801	1	35	0.0	-47.76	292.82	6.25	-41.51
CC(C)(C)C1=CN=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700802	0	43	0.0	-46.76	329.99	6.06	-40.70
CC(C)(C)C1=CN=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700802	1	43	0.0	-47.25	326.90	6.06	-41.19
CC(C)(C)C1=CN=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700803	0	43	0.0	-46.76	329.99	6.06	-40.70
CC(C)(C)C1=CN=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700803	1	43	0.0	-47.25	326.90	6.06	-41.19
CN(C)C1=NC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700804	0	36	0.0	-45.93	301.08	4.68	-41.25
CN(C)C1=NC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700804	1	36	0.0	-45.99	299.53	4.62	-41.37
C([N@@H+]1CCC(C2=NN=N[N-]2)C1)[C@]12C[C@H]1COC21CCC1	REAL250004700805	0	41	0.0	-47.02	299.50	5.18	-41.84
C([N@H+]1CCC(C2=NN=N[N-]2)C1)[C@]12C[C@H]1COC21CCC1	REAL250004700805	1	41	0.0	-47.28	302.70	5.10	-42.18
C([N@@H+]1CCC(C2=N[N-]N=N2)C1)[C@]12C[C@H]1COC21CCC1	REAL250004700805	1	41	0.0	-46.97	299.43	5.17	-41.80
C([N@H+]1CCC(C2=N[N-]N=N2)C1)[C@]12C[C@H]1COC21CCC1	REAL250004700805	1	41	0.0	-47.26	302.62	5.10	-42.16
CC(C1=NC=CS1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700806	0	31	0.0	-46.49	262.64	3.28	-43.21
CC(C1=NC=CS1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700806	1	31	0.0	-47.96	260.61	3.31	-44.65
FCCN1C=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700807	1	35	0.0	-48.10	290.45	4.31	-43.79
FCCN1C=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700807	1	35	0.0	-44.26	290.26	4.33	-39.93
CCC1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC(=O)N1	REAL250004700808	0	37	0.0	-50.70	300.91	3.29	-47.41
CCC1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC(=O)N1	REAL250004700808	1	37	0.0	-51.09	297.16	3.78	-47.31
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CSC=C1	REAL250004700809	0	33	0.0	-48.20	278.08	2.34	-45.86
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CSC=C1	REAL250004700809	1	33	0.0	-48.40	277.26	2.27	-46.13
OCC1=CC=CC=C1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700810	0	39	0.0	-53.44	305.42	3.67	-49.77
OCC1=CC=CC=C1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700810	1	39	0.0	-54.26	304.45	3.74	-50.52
OCC1=CC=CC=C1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700810	1	39	0.0	-53.44	305.35	3.67	-49.77
OCC1=CC=CC=C1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700810	1	39	0.0	-54.21	304.38	3.73	-50.48
CC1=CC=C(O)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700811	0	35	0.0	-45.23	285.77	1.67	-43.56
CC1=CC=C(O)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700811	1	35	0.0	-42.52	284.74	1.73	-40.79
CC1(C)OCC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700812	0	40	0.0	-48.70	310.11	3.74	-44.96
CC1(C)OCC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700812	1	40	0.0	-46.49	310.36	3.75	-42.74
CC1(C)OCC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700812	1	40	0.0	-48.64	310.04	3.73	-44.91
CC1(C)OCC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700812	1	40	0.0	-46.43	310.29	3.73	-42.70
COC1=CC(C)=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700813	0	38	0.0	-49.65	301.94	2.91	-46.74
COC1=CC(C)=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700813	1	38	0.0	-48.31	299.25	2.87	-45.44
C1=CC=C(COCCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700814	0	42	0.0	-48.01	335.93	6.44	-41.57
C1=CC=C(COCCC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700814	1	42	0.0	-48.65	335.46	6.49	-42.16
C1=CC=C(COCCC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700814	1	42	0.0	-47.94	335.86	6.44	-41.50
C1=CC=C(COCCC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700814	1	42	0.0	-48.59	335.39	6.49	-42.10
C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=NSN=C12	REAL250004700815	0	33	0.0	-56.11	281.92	3.88	-52.23
C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC2=NSN=C12	REAL250004700815	1	33	0.0	-53.62	281.72	3.86	-49.76
CCCC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700816	0	40	0.0	-42.04	317.69	5.92	-36.12
CCCC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700816	1	40	0.0	-43.39	316.73	6.15	-37.24
CC1(C)CCOC1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700817	0	39	0.0	-43.14	287.21	4.16	-38.98
CC1(C)CCOC1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700817	1	39	0.0	-41.91	289.49	3.89	-38.02
CC1(C)CCOC1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700817	1	39	0.0	-43.11	287.14	4.15	-38.96
CC1(C)CCOC1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700817	1	39	0.0	-41.88	289.42	3.89	-37.99
C(C1CCC2(CCOC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700818	0	41	0.0	-45.43	308.46	3.31	-42.12
C(C1CCC2(CCOC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700818	1	41	0.0	-46.34	306.52	3.29	-43.05
C(C1CC2(CCCC2)CO1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700819	0	43	0.0	-44.65	313.87	5.51	-39.14
C(C1CC2(CCCC2)CO1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700819	1	43	0.0	-43.47	315.23	5.23	-38.24
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1(O)CCOC1	REAL250004700820	0	38	0.0	-47.85	290.53	-2.73	-50.58
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1(O)CCOC1	REAL250004700820	1	38	0.0	-48.13	289.45	-2.80	-50.93
COC(=O)C1=NN(C)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700821	1	38	0.0	-56.79	316.32	3.97	-52.82
COC(=O)C1=NN(C)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700821	1	38	0.0	-56.82	316.57	3.97	-52.85
N#CC1(OCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCOC1	REAL250004700822	0	38	0.0	-52.88	301.01	2.48	-50.40
N#CC1(OCC[N@H+]2CCC(C3=NN=N[N-]3)C2)CCOC1	REAL250004700822	1	38	0.0	-52.40	304.15	2.23	-50.17
CC1(C)C2CCC1(C[N@@H+]1CCC(C3=NN=N[N-]3)C1)CC2	REAL250004700823	0	45	0.0	-44.34	309.98	6.77	-37.57
CC1(C)C2CCC1(C[N@H+]1CCC(C3=NN=N[N-]3)C1)CC2	REAL250004700823	1	45	0.0	-44.32	309.63	6.73	-37.59
CC1(C)C2CCC1(C[N@@H+]1CCC(C3=N[N-]N=N3)C1)CC2	REAL250004700823	1	45	0.0	-44.39	309.91	6.76	-37.63
CC1(C)C2CCC1(C[N@H+]1CCC(C3=N[N-]N=N3)C1)CC2	REAL250004700823	1	45	0.0	-44.26	309.56	6.73	-37.53
BrC1=CCCCC1[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700824	1	33	0.0	-37.35	262.72	5.33	-32.02
BrC1=CCCCC1[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700824	1	33	0.0	-42.04	263.00	5.41	-36.63
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004700825	0	35	0.0	-44.84	284.67	6.36	-38.48
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004700825	1	35	0.0	-46.37	286.18	6.33	-40.04
C(C1CCCC(C2CC2)O1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700826	0	43	0.0	-42.97	318.92	5.85	-37.12
C(C1CCCC(C2CC2)O1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700826	1	43	0.0	-44.56	322.08	6.42	-38.14
FC1CCCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700827	0	38	0.0	-47.20	285.90	6.03	-41.17
FC1CCCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700827	1	38	0.0	-45.24	283.85	5.98	-39.26
FC1CCCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700827	1	38	0.0	-47.18	285.83	6.01	-41.17
FC1CCCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700827	1	38	0.0	-45.24	283.79	5.97	-39.27
C(C1CC2(CO1)CCOCC2)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700828	0	44	0.0	-46.28	321.03	3.70	-42.58
C(C1CC2(CO1)CCOCC2)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700828	1	44	0.0	-45.97	322.85	3.48	-42.49
CN1N=CC=C1C(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700829	0	36	0.0	-54.20	289.85	0.89	-53.31
CN1N=CC=C1C(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700829	1	36	0.0	-54.83	284.68	1.19	-53.64
C(C1=NC2=C(CCCC2)S1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700830	0	38	0.0	-42.21	308.15	5.38	-36.83
C(C1=NC2=C(CCCC2)S1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700830	1	38	0.0	-42.48	305.06	5.33	-37.15
C1=CC=C(CC2(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)CC2)C=C1	REAL250004700831	0	42	0.0	-46.53	319.10	8.18	-38.35
C1=CC=C(CC2(C[N@H+]3CCC(C4=NN=N[N-]4)C3)CC2)C=C1	REAL250004700831	1	42	0.0	-49.63	318.20	8.13	-41.50
C1=CC=C(CC2(C[N@@H+]3CCC(C4=N[N-]N=N4)C3)CC2)C=C1	REAL250004700831	1	42	0.0	-46.51	319.03	8.16	-38.35
C1=CC=C(CC2(C[N@H+]3CCC(C4=N[N-]N=N4)C3)CC2)C=C1	REAL250004700831	1	42	0.0	-49.58	318.13	8.13	-41.45
N#CC1(OCC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004700832	0	37	0.0	-47.58	296.27	4.50	-43.08
N#CC1(OCC[N@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004700832	1	37	0.0	-48.16	297.83	4.25	-43.91
ClC1=CC=C(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700833	0	34	0.0	-54.88	291.68	5.00	-49.88
ClC1=CC=C(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700833	1	34	0.0	-53.74	291.71	5.03	-48.71
ClC1=CC=C(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004700833	1	34	0.0	-54.87	291.62	4.99	-49.88
ClC1=CC=C(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004700833	1	34	0.0	-53.72	291.65	5.02	-48.70
C1=CC2=C(C=C1C[N@@H+]1CCC(C3=NN=N[N-]3)C1)COCC2	REAL250004700834	0	40	0.0	-48.17	309.85	5.59	-42.58
C1=CC2=C(C=C1C[N@H+]1CCC(C3=NN=N[N-]3)C1)COCC2	REAL250004700834	1	40	0.0	-47.71	311.44	5.63	-42.08
O=C1CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CN1	REAL250004700835	0	36	0.0	-57.53	275.76	1.93	-55.60
O=C1CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CN1	REAL250004700835	1	36	0.0	-58.81	275.87	1.98	-56.83
O=C1CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CN1	REAL250004700835	1	36	0.0	-57.50	275.69	1.93	-55.57
O=C1CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CN1	REAL250004700835	1	36	0.0	-58.78	275.80	1.98	-56.80
O=C1CCCC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700836	0	38	0.0	-55.39	297.84	5.46	-49.93
O=C1CCCC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700836	1	38	0.0	-53.79	297.08	5.41	-48.38
O=C1CCCC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700836	1	38	0.0	-55.34	297.77	5.46	-49.88
O=C1CCCC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700836	1	38	0.0	-53.79	297.00	5.41	-48.38
CCCN1C=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700837	1	38	0.0	-46.28	305.35	4.94	-41.34
CCCN1C=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700837	1	38	0.0	-42.43	305.16	4.95	-37.48
N#CC(OCC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700838	0	37	0.0	-55.31	302.55	5.05	-50.26
N#CC(OCC[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700838	1	37	0.0	-53.62	304.28	4.72	-48.90
C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC(C2CC2)=C1	REAL250004700839	0	39	0.0	-45.29	306.86	7.62	-37.67
C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC(C2CC2)=C1	REAL250004700839	1	39	0.0	-44.80	304.63	7.64	-37.16
C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC(C2CC2)=C1	REAL250004700840	0	39	0.0	-45.29	306.86	7.62	-37.67
C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC(C2CC2)=C1	REAL250004700840	1	39	0.0	-44.80	304.63	7.64	-37.16
CC(C)(C)C1=NC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700841	0	42	0.0	-50.57	329.07	5.54	-45.03
CC(C)(C)C1=NC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700841	1	42	0.0	-51.78	327.98	5.47	-46.31
C1=NC(C2CC2)=NC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700842	0	37	0.0	-51.32	299.13	5.20	-46.12
C1=NC(C2CC2)=NC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700842	1	37	0.0	-52.50	300.18	5.20	-47.30
COCC1=NOC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700843	0	35	0.0	-49.29	290.10	2.75	-46.54
COCC1=NOC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700843	1	35	0.0	-51.10	287.71	2.71	-48.39
ClC1=CC=CC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700844	0	35	0.0	-52.00	297.43	7.00	-45.00
ClC1=CC=CC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700844	1	35	0.0	-51.86	296.20	6.95	-44.91
ClC1=CC=CC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700844	1	35	0.0	-51.96	297.35	6.99	-44.97
ClC1=CC=CC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700844	1	35	0.0	-51.83	296.13	6.94	-44.89
COC1=CC=CC(C(F)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700845	0	39	0.0	-47.50	314.00	5.72	-41.78
COC1=CC=CC(C(F)C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700845	1	39	0.0	-48.94	311.93	5.67	-43.27
CCOC(=O)C1=NNC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700846	1	38	0.0	-53.85	314.02	3.68	-50.17
CCOC(=O)C1=NNC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700846	1	38	0.0	-46.79	312.10	3.61	-43.18
C(C1CCCCCO1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700848	0	39	0.0	-43.37	283.48	4.90	-38.47
C(C1CCCCCO1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700848	1	39	0.0	-42.34	283.89	4.69	-37.65
C(C1CCCCCO1)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700848	1	39	0.0	-43.32	283.40	4.90	-38.42
C(C1CCCCCO1)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700848	1	39	0.0	-42.32	283.83	4.68	-37.64
C(C1=NC2=C(COCC2)S1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700849	1	36	0.0	-45.74	299.52	2.98	-42.76
C(C1=NC2=C(COCC2)S1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700849	1	36	0.0	-47.69	297.72	2.90	-44.79
FC1(F)CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700850	0	38	0.0	-50.94	290.22	6.04	-44.90
FC1(F)CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700850	1	38	0.0	-51.64	290.99	6.16	-45.48
FC1(F)CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700850	1	38	0.0	-50.92	290.16	6.04	-44.88
FC1(F)CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700850	1	38	0.0	-51.62	290.91	6.15	-45.47
COC1=CC=C(F)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700851	0	36	0.0	-45.50	293.62	4.96	-40.54
COC1=CC=C(F)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700851	1	36	0.0	-45.39	294.28	5.05	-40.34
CC1=NOC(C(C)C)=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700852	0	40	0.0	-49.76	307.99	5.41	-44.35
CC1=NOC(C(C)C)=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700852	1	40	0.0	-49.01	313.91	5.68	-43.33
CCC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)CC(F)(F)F	REAL250004700853	0	37	0.0	-49.31	281.95	5.20	-44.11
CCC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)CC(F)(F)F	REAL250004700853	1	37	0.0	-48.45	289.12	5.66	-42.79
CCC(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)CC(F)(F)F	REAL250004700853	1	37	0.0	-49.24	281.88	5.19	-44.05
CCC(C[N@H+]1CCC(C2=N[N-]N=N2)C1)CC(F)(F)F	REAL250004700853	1	37	0.0	-48.45	289.06	5.65	-42.80
CC1(C)CC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004700855	0	42	0.0	-55.08	316.68	2.92	-52.16
CC1(C)CC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004700855	1	42	0.0	-50.99	316.57	2.91	-48.08
CC1(C)CC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)C(=O)N1	REAL250004700855	1	42	0.0	-55.03	316.61	2.91	-52.12
CC1(C)CC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)C(=O)N1	REAL250004700855	1	42	0.0	-50.87	316.51	2.90	-47.97
COCCNC(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700856	0	39	0.0	-54.93	313.86	0.81	-54.12
COCCNC(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700856	1	39	0.0	-55.01	314.01	0.91	-54.10
COCCNC(=O)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700856	1	39	0.0	-54.96	313.79	0.80	-54.16
COCCNC(=O)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700856	1	39	0.0	-54.95	313.94	0.91	-54.04
CCCNC(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700857	0	38	0.0	-55.01	301.76	2.50	-52.51
CCCNC(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700857	1	38	0.0	-55.35	301.92	2.60	-52.75
CCCNC(=O)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700857	1	38	0.0	-54.97	301.69	2.49	-52.48
CCCNC(=O)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700857	1	38	0.0	-55.29	301.84	2.60	-52.69
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CC2CCC1C2	REAL250004700858	0	42	0.0	-46.83	302.32	6.82	-40.01
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CC2CCC1C2	REAL250004700858	1	42	0.0	-46.85	304.96	6.93	-39.92
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CC2CCC1C2	REAL250004700858	1	42	0.0	-46.77	302.25	6.80	-39.97
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CC2CCC1C2	REAL250004700858	1	42	0.0	-46.78	304.88	6.91	-39.87
C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)N=NN1C1CC1	REAL250004700859	1	35	0.0	-48.58	286.19	3.69	-44.89
C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)N=NN1C1CC1	REAL250004700859	1	35	0.0	-50.50	284.48	3.77	-46.73
CC1=CC=C(F)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700860	0	35	0.0	-41.05	286.02	6.35	-34.70
CC1=CC=C(F)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700860	1	35	0.0	-41.70	283.50	6.36	-35.34
CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004700861	0	35	0.0	-47.38	294.16	6.68	-40.70
CC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004700861	1	35	0.0	-48.16	292.64	6.72	-41.44
ClC1=CC=C2C(=C1)CCC2[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700862	0	36	0.0	-49.23	294.50	6.98	-42.25
ClC1=CC=C2C(=C1)CCC2[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700862	1	36	0.0	-45.51	294.18	7.01	-38.50
CC1(C)CCCN1C(=O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700863	0	42	0.0	-47.88	315.58	4.81	-43.07
CC1(C)CCCN1C(=O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700863	1	42	0.0	-46.67	315.41	4.81	-41.86
BrC=CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700864	1	26	0.0	-47.86	233.72	3.95	-43.91
BrC=CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700864	1	26	0.0	-48.26	233.34	3.92	-44.34
COC1=CC=CC=C1[C@@H](O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700865	0	40	0.0	-45.77	315.42	2.85	-42.92
COC1=CC=CC=C1[C@@H](O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700865	1	40	0.0	-46.36	311.00	3.06	-43.30
CC1=CC(Cl)=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700866	0	35	0.0	-48.55	296.22	6.72	-41.83
CC1=CC(Cl)=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700866	1	35	0.0	-47.32	295.11	6.76	-40.56
CC(C)(C)O[C@H]1C[C@@H](C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700867	0	45	0.0	-46.63	334.62	5.67	-40.96
CC(C)(C)O[C@H]1C[C@@H](C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700867	1	45	0.0	-46.66	334.69	5.70	-40.96
CC(C)(C)O[C@H]1C[C@@H](C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700867	1	45	0.0	-46.58	334.55	5.66	-40.92
CC(C)(C)O[C@H]1C[C@@H](C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700867	1	45	0.0	-46.57	334.61	5.70	-40.87
COCCOC(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700868	0	38	0.0	-53.92	310.03	3.50	-50.42
COCCOC(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700868	1	38	0.0	-54.92	309.02	3.55	-51.37
COCCOC(=O)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700868	1	38	0.0	-53.94	309.96	3.49	-50.45
COCCOC(=O)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700868	1	38	0.0	-54.93	308.94	3.54	-51.39
C1=CC2=C(C=C1C[N@@H+]1CCC(C3=NN=N[N-]3)C1)COCC2	REAL250004700869	0	40	0.0	-48.17	309.85	5.59	-42.58
C1=CC2=C(C=C1C[N@H+]1CCC(C3=NN=N[N-]3)C1)COCC2	REAL250004700869	1	40	0.0	-47.71	311.44	5.63	-42.08
C1=CC2=C(C=C1C[N@@H+]1CCC(C3=NN=N[N-]3)C1)CCOC2	REAL250004700870	0	40	0.0	-46.45	312.29	5.66	-40.79
C1=CC2=C(C=C1C[N@H+]1CCC(C3=NN=N[N-]3)C1)CCOC2	REAL250004700870	1	40	0.0	-46.79	309.14	5.64	-41.15
CN(C(=O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004700871	1	42	0.0	-44.10	315.47	5.00	-39.10
CN(C(=O)C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004700871	1	42	0.0	-44.28	315.45	5.00	-39.28
O=C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCC2=CC=CC=C21	REAL250004700873	1	40	0.0	-47.21	311.29	5.94	-41.27
O=C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CCC2=CC=CC=C21	REAL250004700873	1	40	0.0	-43.56	312.09	5.92	-37.64
FC1(F)C2CCC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)CC21	REAL250004700874	0	39	0.0	-51.23	295.88	6.69	-44.54
FC1(F)C2CCC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)CC21	REAL250004700874	1	39	0.0	-51.18	295.84	6.69	-44.49
FC1(F)C2CCC(C[N@@H+]3CCC(C4=N[N-]N=N4)C3)CC21	REAL250004700874	1	39	0.0	-51.19	295.81	6.67	-44.52
FC1(F)C2CCC(C[N@H+]3CCC(C4=N[N-]N=N4)C3)CC21	REAL250004700874	1	39	0.0	-51.16	295.77	6.69	-44.47
FC1(F)CC12CC(C[N@@H+]1CCC(C3=NN=N[N-]3)C1)C2	REAL250004700875	0	36	0.0	-51.44	292.91	6.23	-45.21
FC1(F)CC12CC(C[N@H+]1CCC(C3=NN=N[N-]3)C1)C2	REAL250004700875	1	36	0.0	-51.93	288.99	6.30	-45.63
FC1(F)CC12CC(C[N@@H+]1CCC(C3=N[N-]N=N3)C1)C2	REAL250004700875	1	36	0.0	-51.38	292.84	6.21	-45.17
FC1(F)CC12CC(C[N@H+]1CCC(C3=N[N-]N=N3)C1)C2	REAL250004700875	1	36	0.0	-51.84	288.92	6.29	-45.55
C([N@@H+]1CCC(C2=NN=N[N-]2)C1)C1(C2CCCCO2)CC1	REAL250004700878	0	43	0.0	-43.05	305.45	5.27	-37.78
C([N@H+]1CCC(C2=NN=N[N-]2)C1)C1(C2CCCCO2)CC1	REAL250004700878	1	43	0.0	-43.17	315.32	5.50	-37.67
C([N@@H+]1CCC(C2=N[N-]N=N2)C1)C1(C2CCCCO2)CC1	REAL250004700878	1	43	0.0	-43.04	305.39	5.25	-37.79
C([N@H+]1CCC(C2=N[N-]N=N2)C1)C1(C2CCCCO2)CC1	REAL250004700878	1	43	0.0	-43.15	315.26	5.48	-37.67
CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1F	REAL250004700879	0	35	0.0	-48.43	285.41	6.28	-42.15
CC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC=C1F	REAL250004700879	1	35	0.0	-49.21	283.89	6.31	-42.90
C1=CC2=CC=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=C2S1	REAL250004700880	0	35	0.0	-41.55	285.68	6.44	-35.11
C1=CC2=CC=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=C2S1	REAL250004700880	1	35	0.0	-42.05	292.98	6.94	-35.11
C1=CC2=CC=CC(C[N@@H+]3CCC(C4=N[N-]N=N4)C3)=C2S1	REAL250004700880	1	35	0.0	-41.48	285.61	6.44	-35.04
C1=CC2=CC=CC(C[N@H+]3CCC(C4=N[N-]N=N4)C3)=C2S1	REAL250004700880	1	35	0.0	-42.02	292.90	6.93	-35.09
O=C1CCC2CN1CC(C[N@@H+]1CCC(C3=NN=N[N-]3)C1)O2	REAL250004700883	0	41	0.0	-52.07	305.68	3.55	-48.52
O=C1CCC2CN1CC(C[N@H+]1CCC(C3=NN=N[N-]3)C1)O2	REAL250004700883	1	41	0.0	-51.71	296.52	2.82	-48.89
C1=CC=C2OC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)CC2=C1	REAL250004700884	0	37	0.0	-47.27	290.81	5.80	-41.47
C1=CC=C2OC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)CC2=C1	REAL250004700884	1	37	0.0	-48.01	291.54	5.84	-42.17
C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C2CCC2)=NO1	REAL250004700885	0	38	0.0	-51.92	304.48	5.71	-46.21
C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C2CCC2)=NO1	REAL250004700885	1	38	0.0	-52.07	303.95	5.73	-46.34
ClC1=NC=CC=C1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700887	0	34	0.0	-53.75	288.34	4.98	-48.77
ClC1=NC=CC=C1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700887	1	34	0.0	-52.43	287.68	4.95	-47.48
COC1=CC=C(F)C=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700888	0	36	0.0	-46.98	293.56	5.14	-41.84
COC1=CC=C(F)C=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700888	1	36	0.0	-43.49	291.24	5.04	-38.45
O=C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCOCC1	REAL250004700889	1	37	0.0	-47.48	286.32	1.91	-45.57
O=C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CCOCC1	REAL250004700889	1	37	0.0	-47.42	286.41	1.90	-45.52
CC1=C(Cl)C=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700890	0	35	0.0	-47.85	287.95	6.62	-41.23
CC1=C(Cl)C=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700890	1	35	0.0	-45.18	285.81	6.67	-38.51
O[C@@H](C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1F	REAL250004700892	0	36	0.0	-47.39	292.54	3.51	-43.88
O[C@@H](C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1F	REAL250004700892	1	36	0.0	-47.82	288.99	3.67	-44.15
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCOCC1	REAL250004700893	0	39	0.0	-47.31	291.89	4.16	-43.15
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCOCC1	REAL250004700893	1	39	0.0	-47.91	291.82	4.14	-43.77
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CCOCC1	REAL250004700893	1	39	0.0	-47.28	291.83	4.15	-43.13
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CCOCC1	REAL250004700893	1	39	0.0	-47.89	291.76	4.13	-43.76
CNS(=O)(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700894	1	33	0.0	-56.79	276.85	-1.20	-57.99
CNS(=O)(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700894	1	33	0.0	-61.68	276.11	-1.15	-62.83
O=C(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCC1	REAL250004700895	0	39	0.0	-55.35	304.53	4.24	-51.11
O=C(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCC1	REAL250004700895	1	39	0.0	-56.47	303.21	4.19	-52.28
O=C(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)N1CCCC1	REAL250004700895	1	39	0.0	-55.30	304.46	4.23	-51.07
O=C(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)N1CCCC1	REAL250004700895	1	39	0.0	-56.49	303.14	4.17	-52.32
CCN(CC)C(=O)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700896	0	41	0.0	-54.98	314.39	4.72	-50.26
CCN(CC)C(=O)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700896	1	41	0.0	-55.01	318.46	4.84	-50.17
CCN(CC)C(=O)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700896	1	41	0.0	-54.92	314.32	4.71	-50.21
CCN(CC)C(=O)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700896	1	41	0.0	-54.99	318.38	4.84	-50.15
O=C(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCCCC1	REAL250004700897	0	45	0.0	-52.92	331.04	5.87	-47.05
O=C(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)N1CCCCCC1	REAL250004700897	1	45	0.0	-56.99	332.52	5.97	-51.02
O=C(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)N1CCCCCC1	REAL250004700897	1	45	0.0	-52.89	330.97	5.86	-47.03
O=C(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)N1CCCCCC1	REAL250004700897	1	45	0.0	-56.90	332.44	5.96	-50.94
CC1=NC(Cl)=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700898	0	34	0.0	-53.43	286.11	4.83	-48.60
CC1=NC(Cl)=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700898	1	34	0.0	-50.62	284.29	4.79	-45.83
CC(C)(C)OC(=O)CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700899	0	46	0.0	-49.19	351.92	6.99	-42.20
CC(C)(C)OC(=O)CCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700899	1	46	0.0	-49.23	351.95	6.95	-42.28
CC(C)(C)OC(=O)CCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700899	1	46	0.0	-49.17	351.86	6.97	-42.20
CC(C)(C)OC(=O)CCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700899	1	46	0.0	-49.19	351.88	6.94	-42.25
ClC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700900	0	29	0.0	-48.87	265.33	5.14	-43.73
ClC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700900	1	29	0.0	-47.53	262.92	5.13	-42.40
COC1=CC=C(C)N=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700901	0	38	0.0	-39.76	299.56	3.82	-35.94
COC1=CC=C(C)N=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700901	1	38	0.0	-40.06	303.36	3.88	-36.18
CC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CN=C1Cl	REAL250004700902	0	34	0.0	-51.84	289.15	4.76	-47.08
CC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CN=C1Cl	REAL250004700902	1	34	0.0	-51.99	285.96	4.73	-47.26
CC(=O)NC1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700903	0	39	0.0	-48.50	303.92	5.22	-43.28
CC(=O)NC1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700903	1	39	0.0	-49.95	308.24	4.70	-45.25
FC1(F)C2CCC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)CCC21	REAL250004700904	0	42	0.0	-49.89	313.13	7.22	-42.67
FC1(F)C2CCC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)CCC21	REAL250004700904	1	42	0.0	-50.47	313.24	7.11	-43.36
FC1(F)C2CCC(C[N@@H+]3CCC(C4=N[N-]N=N4)C3)CCC21	REAL250004700904	1	42	0.0	-49.88	313.06	7.22	-42.66
FC1(F)C2CCC(C[N@H+]3CCC(C4=N[N-]N=N4)C3)CCC21	REAL250004700904	1	42	0.0	-50.44	313.18	7.10	-43.34
O=C1CC(C2=CC=C(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)C=C2)C1	REAL250004700905	0	41	0.0	-50.70	325.77	7.31	-43.39
O=C1CC(C2=CC=C(C[N@H+]3CCC(C4=NN=N[N-]4)C3)C=C2)C1	REAL250004700905	1	41	0.0	-50.92	326.25	7.23	-43.69
FC(F)(F)C1(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004700906	0	38	0.0	-47.88	297.99	5.97	-41.91
FC(F)(F)C1(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004700906	1	38	0.0	-51.78	297.47	6.03	-45.75
FC(F)(F)C1(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004700906	1	38	0.0	-47.85	297.93	5.96	-41.89
FC(F)(F)C1(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004700906	1	38	0.0	-51.71	297.40	6.01	-45.70
CC1=CC(C)=NN1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700907	0	38	0.0	-51.32	303.48	4.71	-46.61
CC1=CC(C)=NN1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700907	1	38	0.0	-55.08	302.16	4.70	-50.38
NS(=O)(=O)CCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700908	0	36	0.0	-59.36	298.28	-0.87	-60.23
NS(=O)(=O)CCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700908	1	36	0.0	-61.79	299.15	-0.76	-62.55
COC1(OC)CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700909	0	40	0.0	-48.35	309.09	3.63	-44.72
COC1(OC)CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700909	1	40	0.0	-48.35	309.79	3.65	-44.70
COC1(OC)CC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700909	1	40	0.0	-48.32	309.02	3.62	-44.70
COC1(OC)CC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700909	1	40	0.0	-48.30	309.72	3.65	-44.65
O=C1C[C@H]2[C@@H]1C[C@@H](O)[C@@H]2[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700910	0	36	0.0	-55.10	279.13	1.40	-53.70
O=C1C[C@H]2[C@@H]1C[C@@H](O)[C@@H]2[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700910	1	36	0.0	-49.28	280.28	1.31	-47.97
O=C1C[C@H]2[C@@H]1C[C@@H](O)[C@@H]2[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700910	1	36	0.0	-55.04	279.06	1.40	-53.64
O=C1C[C@H]2[C@@H]1C[C@@H](O)[C@@H]2[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700910	1	36	0.0	-49.23	280.21	1.30	-47.93
FC(F)(F)C1CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700911	0	35	0.0	-51.76	283.56	5.54	-46.22
FC(F)(F)C1CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700911	1	35	0.0	-51.72	283.74	5.64	-46.08
FC(F)(F)C1CC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700911	1	35	0.0	-51.70	283.49	5.53	-46.17
FC(F)(F)C1CC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700911	1	35	0.0	-51.69	283.67	5.63	-46.06
C=CCC1=CC=CC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700912	0	39	0.0	-45.53	302.10	7.45	-38.08
C=CCC1=CC=CC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700912	1	39	0.0	-43.25	303.95	7.48	-35.77
C=CCC1=CC=CC=C1C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700912	1	39	0.0	-45.49	302.03	7.44	-38.05
C=CCC1=CC=CC=C1C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700912	1	39	0.0	-43.23	303.88	7.48	-35.75
C=CCC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700913	0	39	0.0	-45.43	311.83	7.50	-37.93
C=CCC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700913	1	39	0.0	-44.65	311.14	7.54	-37.11
CCN(CC)C(=O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700914	0	38	0.0	-46.53	294.92	4.15	-42.38
CCN(CC)C(=O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700914	1	38	0.0	-43.59	295.71	4.15	-39.44
FC1(F)CC12CCC(C[N@@H+]1CCC(C3=NN=N[N-]3)C1)CC2	REAL250004700915	0	42	0.0	-50.82	316.41	7.18	-43.64
FC1(F)CC12CCC(C[N@H+]1CCC(C3=NN=N[N-]3)C1)CC2	REAL250004700915	1	42	0.0	-50.11	322.47	7.40	-42.71
FC1(F)CC12CCC(C[N@@H+]1CCC(C3=N[N-]N=N3)C1)CC2	REAL250004700915	1	42	0.0	-50.80	316.33	7.17	-43.63
FC1(F)CC12CCC(C[N@H+]1CCC(C3=N[N-]N=N3)C1)CC2	REAL250004700915	1	42	0.0	-50.07	322.41	7.39	-42.68
CC1(C)CCCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700916	0	44	0.0	-45.65	313.12	6.86	-38.79
CC1(C)CCCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700916	1	44	0.0	-44.61	313.03	6.83	-37.78
CC1(C)CCCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700916	1	44	0.0	-45.54	313.05	6.84	-38.70
CC1(C)CCCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700916	1	44	0.0	-44.58	312.97	6.82	-37.76
CCC1=CSC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700917	1	34	0.0	-42.46	287.72	4.11	-38.35
CCC1=CSC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700917	1	34	0.0	-44.64	285.67	4.04	-40.60
COC1=NC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700919	0	38	0.0	-49.64	305.81	2.95	-46.69
COC1=NC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004700919	1	38	0.0	-49.89	302.63	2.92	-46.97
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1COCCO1	REAL250004700920	0	37	0.0	-47.99	285.44	2.66	-45.33
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1COCCO1	REAL250004700920	1	37	0.0	-49.68	286.16	2.71	-46.97
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1COCCO1	REAL250004700920	1	37	0.0	-47.92	285.36	2.65	-45.27
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1COCCO1	REAL250004700920	1	37	0.0	-49.63	286.09	2.71	-46.92
CC(C)C1=NC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700921	0	37	0.0	-45.25	307.82	4.88	-40.37
CC(C)C1=NC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700921	1	37	0.0	-46.23	307.81	4.94	-41.29
COCC1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700922	1	35	0.0	-45.37	290.28	2.80	-42.57
COCC1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700922	1	35	0.0	-48.05	288.50	2.94	-45.11
CC(C)(C)C1=NOC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700923	0	40	0.0	-52.04	303.26	5.22	-46.82
CC(C)(C)C1=NOC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700923	1	40	0.0	-50.08	303.28	5.49	-44.59
C(C1=NOC2=C1CCCCC2)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700924	1	41	0.0	-42.06	311.51	6.10	-35.96
C(C1=NOC2=C1CCCCC2)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700924	1	41	0.0	-43.39	311.63	6.15	-37.24
CC(C)(C)OC(=O)COCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700925	0	44	0.0	-46.36	340.53	5.56	-40.80
CC(C)(C)OC(=O)COCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700925	1	44	0.0	-49.04	343.21	5.50	-43.54
CC(C)=C(Br)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700926	1	32	0.0	-39.95	266.51	5.07	-34.88
CC(C)=C(Br)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700926	1	32	0.0	-40.59	265.70	5.13	-35.46
OCC1COC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700927	0	37	0.0	-46.69	285.33	0.52	-46.17
OCC1COC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700927	1	37	0.0	-44.88	284.04	0.55	-44.33
CC1=NC=CN=C1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700928	0	36	0.0	-52.84	286.92	3.23	-49.61
CC1=NC=CN=C1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700928	1	36	0.0	-54.55	285.54	3.20	-51.35
CC1=NC=CN=C1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700928	1	36	0.0	-52.80	286.85	3.22	-49.58
CC1=NC=CN=C1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700928	1	36	0.0	-54.50	285.47	3.18	-51.32
O=C(CC[N@@H+]1CCC(C2=NN=N[N-]2)C1)NCCO	REAL250004700929	0	36	0.0	-51.05	291.01	-1.62	-52.67
O=C(CC[N@H+]1CCC(C2=NN=N[N-]2)C1)NCCO	REAL250004700929	1	36	0.0	-56.19	291.76	-1.49	-57.68
O=C(CC[N@@H+]1CCC(C2=N[N-]N=N2)C1)NCCO	REAL250004700929	1	36	0.0	-51.05	290.94	-1.63	-52.68
O=C(CC[N@H+]1CCC(C2=N[N-]N=N2)C1)NCCO	REAL250004700929	1	36	0.0	-56.11	291.69	-1.50	-57.61
CCC1CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700930	0	44	0.0	-45.39	318.92	7.28	-38.11
CCC1CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700930	1	44	0.0	-44.47	318.16	7.20	-37.27
CCC1CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700930	1	44	0.0	-45.38	318.85	7.26	-38.12
CCC1CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700930	1	44	0.0	-44.39	318.09	7.19	-37.20
CC(C)(C)OCCCCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700931	0	50	0.0	-48.54	373.91	6.93	-41.61
CC(C)(C)OCCCCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700931	1	50	0.0	-48.16	375.10	6.98	-41.18
CC(C)(C)OCCCCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700931	1	50	0.0	-48.50	373.83	6.91	-41.59
CC(C)(C)OCCCCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700931	1	50	0.0	-48.13	375.03	6.98	-41.15
OC(CC1CCCO1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700932	0	40	0.0	-46.29	303.89	2.52	-43.77
OC(CC1CCCO1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700932	1	40	0.0	-45.92	306.50	1.35	-44.57
C1CCC2(C1)CCC([N@@H+]1CCC(C3=NN=N[N-]3)C1)C2	REAL250004700933	0	42	0.0	-45.01	304.62	6.83	-38.18
C1CCC2(C1)CCC([N@H+]1CCC(C3=NN=N[N-]3)C1)C2	REAL250004700933	1	42	0.0	-43.16	304.84	6.77	-36.39
C1CCC2(C1)CCC([N@@H+]1CCC(C3=N[N-]N=N3)C1)C2	REAL250004700933	1	42	0.0	-45.00	304.55	6.83	-38.17
C1CCC2(C1)CCC([N@H+]1CCC(C3=N[N-]N=N3)C1)C2	REAL250004700933	1	42	0.0	-43.14	304.77	6.75	-36.39
CC(C)C(O)(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700934	0	38	0.0	-49.63	285.77	2.85	-46.78
CC(C)C(O)(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700934	1	38	0.0	-47.05	277.66	2.13	-44.92
CCCC(O)(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700935	0	38	0.0	-48.25	292.93	3.17	-45.08
CCCC(O)(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700935	1	38	0.0	-51.96	293.43	3.09	-48.87
OC(CC1=CC=CC(F)=C1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700936	0	39	0.0	-53.03	314.86	4.26	-48.77
OC(CC1=CC=CC(F)=C1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700936	1	39	0.0	-51.24	316.64	4.07	-47.17
CCCCCOCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700937	0	45	0.0	-47.96	347.82	2.96	-45.00
CCCCCOCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700937	1	45	0.0	-48.46	346.14	3.09	-45.37
FC1CC12CC(C[N@@H+]1CCC(C3=NN=N[N-]3)C1)C2	REAL250004700938	0	36	0.0	-48.63	285.62	6.16	-42.47
FC1CC12CC(C[N@H+]1CCC(C3=NN=N[N-]3)C1)C2	REAL250004700938	1	36	0.0	-49.45	286.37	6.20	-43.25
FC1CC12CC(C[N@@H+]1CCC(C3=N[N-]N=N3)C1)C2	REAL250004700938	1	36	0.0	-48.58	285.55	6.15	-42.43
FC1CC12CC(C[N@H+]1CCC(C3=N[N-]N=N3)C1)C2	REAL250004700938	1	36	0.0	-49.44	286.29	6.20	-43.24
CC1(CC(O)C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004700940	0	43	0.0	-46.30	319.73	3.13	-43.17
CC1(CC(O)C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004700940	1	43	0.0	-47.64	322.22	2.89	-44.75
FC1(F)CC12CCC(C[N@@H+]1CCC(C3=NN=N[N-]3)C1)C2	REAL250004700941	0	39	0.0	-50.44	307.84	6.72	-43.72
FC1(F)CC12CCC(C[N@H+]1CCC(C3=NN=N[N-]3)C1)C2	REAL250004700941	1	39	0.0	-53.50	306.69	6.78	-46.72
FC1(F)CC12CCC(C[N@@H+]1CCC(C3=N[N-]N=N3)C1)C2	REAL250004700941	1	39	0.0	-50.36	307.77	6.72	-43.64
FC1(F)CC12CCC(C[N@H+]1CCC(C3=N[N-]N=N3)C1)C2	REAL250004700941	1	39	0.0	-53.45	306.61	6.78	-46.67
C(C1CCCCC12CCC2)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700942	0	45	0.0	-45.68	309.74	6.95	-38.73
C(C1CCCCC12CCC2)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700942	1	45	0.0	-45.79	312.65	7.27	-38.52
C(C1CCCCC12CCC2)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700942	1	45	0.0	-45.66	309.67	6.93	-38.73
C(C1CCCCC12CCC2)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700942	1	45	0.0	-45.75	312.57	7.25	-38.50
FC1=C(Cl)C=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700943	1	32	0.0	-55.75	286.71	6.26	-49.49
FC1=C(Cl)C=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700943	1	32	0.0	-49.43	287.27	6.32	-43.11
O=C1C=CC=CN1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700944	0	35	0.0	-55.25	284.28	4.69	-50.56
O=C1C=CC=CN1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700944	1	35	0.0	-58.91	283.78	4.73	-54.18
O=C1C=CC=CN1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700944	1	35	0.0	-55.20	284.21	4.68	-50.52
O=C1C=CC=CN1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700944	1	35	0.0	-58.86	283.71	4.72	-54.14
CC1=NC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004700945	0	34	0.0	-43.78	286.92	4.10	-39.68
CC1=NC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004700945	1	34	0.0	-40.82	285.56	4.06	-36.76
COC(=O)CC1CCC([N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700946	0	41	0.0	-52.32	315.94	5.93	-46.39
COC(=O)CC1CCC([N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700946	1	41	0.0	-49.56	317.74	5.83	-43.73
COC(=O)CC1CCC([N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700946	1	41	0.0	-52.33	315.87	5.93	-46.40
COC(=O)CC1CCC([N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700946	1	41	0.0	-49.51	317.67	5.82	-43.69
CC1CCC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700947	0	44	0.0	-46.55	314.51	6.95	-39.60
CC1CCC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700947	1	44	0.0	-46.57	314.52	6.98	-39.59
CC1CCC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700947	1	44	0.0	-46.53	314.43	6.95	-39.58
CC1CCC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700947	1	44	0.0	-46.49	314.45	6.98	-39.51
CC(C)CCOCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700948	0	41	0.0	-42.07	311.69	5.08	-36.99
CC(C)CCOCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700948	1	41	0.0	-43.72	314.36	4.91	-38.81
C(CCC1OCCO1)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700949	0	43	0.0	-47.12	332.08	4.61	-42.51
C(CCC1OCCO1)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700949	1	43	0.0	-49.17	333.20	4.67	-44.50
C(CCC1OCCO1)CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700949	1	43	0.0	-47.07	332.01	4.60	-42.47
C(CCC1OCCO1)CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700949	1	43	0.0	-49.17	333.13	4.66	-44.51
COCC1=NC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700950	0	37	0.0	-52.40	302.42	2.44	-49.96
COCC1=NC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700950	1	37	0.0	-50.03	303.40	2.68	-47.35
COCCOCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700951	0	39	0.0	-48.09	309.65	2.66	-45.43
COCCOCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700951	1	39	0.0	-48.58	309.18	2.71	-45.87
COCCOCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700951	1	39	0.0	-48.10	309.59	2.66	-45.44
COCCOCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700951	1	39	0.0	-48.53	309.11	2.70	-45.83
COC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004700954	0	38	0.0	-50.90	301.40	2.88	-48.02
COC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004700954	1	38	0.0	-48.88	299.61	2.85	-46.03
CN(C)C(=O)NCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700955	0	41	0.0	-56.08	322.40	-0.54	-56.62
CN(C)C(=O)NCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700955	1	41	0.0	-56.20	319.05	-0.26	-56.46
CC(C)C1=NNC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700956	0	38	0.0	-48.86	301.69	3.86	-45.00
CC(C)C1=NNC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700956	1	38	0.0	-49.36	301.57	3.90	-45.46
C(C1CC(C2CC2)=NO1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700957	0	37	0.0	-51.60	295.47	4.62	-46.98
C(C1CC(C2CC2)=NO1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700957	1	37	0.0	-48.46	293.29	4.76	-43.70
CCN1CCCC([N@@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700958	0	39	0.0	-41.71	292.68	4.10	-37.61
CCN1CCCC([N@H+]2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700958	1	39	0.0	-41.68	294.02	4.07	-37.61
CC(C)(C)OCCCCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700960	0	47	0.0	-46.34	352.88	6.07	-40.27
CC(C)(C)OCCCCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700960	1	47	0.0	-47.69	353.60	6.20	-41.49
CC(C)(C)OCCCCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700960	1	47	0.0	-46.33	352.81	6.07	-40.26
CC(C)(C)OCCCCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700960	1	47	0.0	-47.62	353.53	6.20	-41.42
CC1CCOC1CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700961	0	39	0.0	-43.17	297.35	4.24	-38.93
CC1CCOC1CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700961	1	39	0.0	-46.57	298.32	4.36	-42.21
CC1CCOC1CC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700961	1	39	0.0	-43.10	297.28	4.24	-38.86
CC1CCOC1CC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700961	1	39	0.0	-46.59	298.25	4.35	-42.24
CCCC(CCC)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700962	0	43	0.0	-44.35	304.96	6.32	-38.03
CCCC(CCC)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700962	1	43	0.0	-45.08	312.29	6.77	-38.31
CCCC(CCC)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700962	1	43	0.0	-44.32	304.89	6.32	-38.00
CCCC(CCC)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700962	1	43	0.0	-45.05	312.21	6.76	-38.29
CCC(C)CC(C)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700963	0	43	0.0	-44.71	312.64	6.66	-38.05
CCC(C)CC(C)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700963	1	43	0.0	-44.61	313.48	6.73	-37.88
CCC(C)CC(C)C[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700963	1	43	0.0	-44.68	312.57	6.66	-38.02
CCC(C)CC(C)C[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700963	1	43	0.0	-44.59	313.41	6.72	-37.87
FC1(F)C2CC([N@@H+]3CCC(C4=NN=N[N-]4)C3)CC21	REAL250004700964	0	33	0.0	-51.80	263.44	5.28	-46.52
FC1(F)C2CC([N@H+]3CCC(C4=NN=N[N-]4)C3)CC21	REAL250004700964	1	33	0.0	-45.53	262.87	5.29	-40.24
FC1(F)C2CC([N@@H+]3CCC(C4=N[N-]N=N4)C3)CC21	REAL250004700964	1	33	0.0	-51.75	263.37	5.27	-46.48
FC1(F)C2CC([N@H+]3CCC(C4=N[N-]N=N4)C3)CC21	REAL250004700964	1	33	0.0	-45.47	262.80	5.28	-40.19
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC(Cl)=N1	REAL250004700965	0	35	0.0	-50.48	298.74	2.08	-48.40
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1=CC=CC(Cl)=N1	REAL250004700965	1	35	0.0	-49.53	294.45	2.34	-47.19
OC(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCO1	REAL250004700966	0	37	0.0	-43.65	284.40	1.00	-42.65
OC(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCO1	REAL250004700966	1	37	0.0	-42.94	280.89	1.23	-41.71
C1=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)NN=C1C1=CC=CC=C1	REAL250004700967	0	39	0.0	-51.55	319.08	5.55	-46.00
C1=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)NN=C1C1=CC=CC=C1	REAL250004700967	1	39	0.0	-51.89	318.79	5.58	-46.31
N#CCC1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700968	0	35	0.0	-50.14	295.80	4.85	-45.29
N#CCC1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700968	1	35	0.0	-51.23	294.83	5.07	-46.16
O=[N+]([O-])C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700969	1	34	0.0	-52.56	290.02	6.36	-46.20
O=[N+]([O-])C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700969	1	34	0.0	-60.89	289.78	6.29	-54.60
CC1=NC2=CC=CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)=C2O1	REAL250004700970	0	37	0.0	-49.24	297.13	3.29	-45.95
CC1=NC2=CC=CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)=C2O1	REAL250004700970	1	37	0.0	-52.38	302.89	3.28	-49.10
CC(F)(F)C1=CC=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700971	0	37	0.0	-50.78	306.15	5.48	-45.30
CC(F)(F)C1=CC=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700971	1	37	0.0	-47.43	307.68	5.65	-41.78
C1=C(C2CCCC2)ON=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700972	1	41	0.0	-43.26	322.12	6.41	-36.85
C1=C(C2CCCC2)ON=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700972	1	41	0.0	-45.88	322.16	6.53	-39.35
BrC=CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700973	0	29	0.0	-49.89	254.32	4.66	-45.23
BrC=CCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700973	1	29	0.0	-47.77	254.48	4.65	-43.12
CC(C)(C)C1CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700974	0	44	0.0	-45.20	320.70	6.89	-38.31
CC(C)(C)C1CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700974	1	44	0.0	-45.99	315.60	6.76	-39.23
CC(C)(C)C1CC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700974	1	44	0.0	-45.21	320.63	6.88	-38.33
CC(C)(C)C1CC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700974	1	44	0.0	-45.96	315.53	6.75	-39.21
CC1(C)CC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)CO1	REAL250004700975	0	42	0.0	-50.00	316.90	4.87	-45.13
CC1(C)CC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)CO1	REAL250004700975	1	42	0.0	-50.08	316.32	4.90	-45.18
CC1(C)CC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)CO1	REAL250004700975	1	42	0.0	-49.97	316.83	4.86	-45.11
CC1(C)CC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)CO1	REAL250004700975	1	42	0.0	-50.05	316.25	4.89	-45.16
FC1(F)CC2(CC(C[N@@H+]3CCC(C4=NN=N[N-]4)C3)C2)C1	REAL250004700976	0	39	0.0	-50.26	308.58	6.70	-43.56
FC1(F)CC2(CC(C[N@H+]3CCC(C4=NN=N[N-]4)C3)C2)C1	REAL250004700976	1	39	0.0	-49.09	306.84	6.57	-42.52
FC1(F)CC2(CC(C[N@@H+]3CCC(C4=N[N-]N=N4)C3)C2)C1	REAL250004700976	1	39	0.0	-50.20	308.51	6.69	-43.51
FC1(F)CC2(CC(C[N@H+]3CCC(C4=N[N-]N=N4)C3)C2)C1	REAL250004700976	1	39	0.0	-49.02	306.78	6.55	-42.47
CC(C)OCC(O)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700977	0	39	0.0	-48.30	305.68	1.18	-47.12
CC(C)OCC(O)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700977	1	39	0.0	-48.62	301.91	1.48	-47.14
CC(C)(C)[C@@H]1C[C@H]([N@@H+]2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004700979	0	42	0.0	-43.71	311.81	3.09	-40.62
CC(C)(C)[C@@H]1C[C@H]([N@H+]2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004700979	1	42	0.0	-54.30	311.74	3.11	-51.19
COC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700980	0	35	0.0	-50.37	284.12	2.28	-48.09
COC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700980	1	35	0.0	-50.75	284.97	2.22	-48.53
COC1=CC=CN=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700981	0	35	0.0	-39.90	282.64	3.23	-36.67
COC1=CC=CN=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700981	1	35	0.0	-40.72	277.74	3.20	-37.52
CC1=CN=C(F)C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700982	0	34	0.0	-44.88	281.06	4.45	-40.43
CC1=CN=C(F)C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700982	1	34	0.0	-46.02	280.19	4.49	-41.53
CC1=CC(F)=NC=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700983	0	34	0.0	-51.61	275.82	4.36	-47.25
CC1=CC(F)=NC=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700983	1	34	0.0	-51.16	273.49	4.34	-46.82
OC(CCC1CC1)C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700984	0	39	0.0	-46.02	302.43	3.50	-42.52
OC(CCC1CC1)C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700984	1	39	0.0	-46.34	304.65	3.36	-42.98
OCC1CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)OC1	REAL250004700985	0	40	0.0	-46.83	298.57	1.32	-45.51
OCC1CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)OC1	REAL250004700985	1	40	0.0	-45.70	305.14	1.16	-44.54
CC1(C)COCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700986	0	40	0.0	-44.20	300.42	3.32	-40.88
CC1(C)COCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700986	1	40	0.0	-43.42	298.59	3.43	-39.99
COC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004700987	0	36	0.0	-48.28	291.27	4.96	-43.32
COC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004700987	1	36	0.0	-49.48	294.26	4.95	-44.53
C1=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=CC(OCC2CC2)=C1	REAL250004700988	0	43	0.0	-44.79	341.49	7.36	-37.43
C1=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=CC(OCC2CC2)=C1	REAL250004700988	1	43	0.0	-45.29	338.47	7.35	-37.94
O=C1C=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C2N1	REAL250004700989	0	38	0.0	-54.79	306.29	4.55	-50.24
O=C1C=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C2N1	REAL250004700989	1	38	0.0	-54.25	304.84	4.51	-49.74
O=C1C=C(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)C2=CC=CC=C2N1	REAL250004700989	1	38	0.0	-54.78	306.22	4.53	-50.25
O=C1C=C(C[N@H+]2CCC(C3=N[N-]N=N3)C2)C2=CC=CC=C2N1	REAL250004700989	1	38	0.0	-54.21	304.76	4.49	-49.72
C([N@@H+]1CCC(C2=NN=N[N-]2)C1)C1(C2CCCO2)CC1	REAL250004700990	0	40	0.0	-42.20	297.10	4.59	-37.61
C([N@H+]1CCC(C2=NN=N[N-]2)C1)C1(C2CCCO2)CC1	REAL250004700990	1	40	0.0	-42.07	296.46	4.81	-37.26
C([N@@H+]1CCC(C2=N[N-]N=N2)C1)C1(C2CCCO2)CC1	REAL250004700990	1	40	0.0	-42.15	297.03	4.58	-37.57
C([N@H+]1CCC(C2=N[N-]N=N2)C1)C1(C2CCCO2)CC1	REAL250004700990	1	40	0.0	-42.06	296.38	4.80	-37.26
CC1=CC=C(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)C=C1[N+](=O)[O-]	REAL250004700991	0	37	0.0	-54.18	304.97	6.85	-47.33
CC1=CC=C(C[N@H+]2CCC(C3=NN=N[N-]3)C2)C=C1[N+](=O)[O-]	REAL250004700991	1	37	0.0	-56.08	303.07	6.85	-49.23
CCCCCSCC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700992	0	41	0.0	-44.70	329.35	7.04	-37.66
CCCCCSCC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700992	1	41	0.0	-47.58	330.01	7.16	-40.42
CCCCCSCC[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700992	1	41	0.0	-44.68	329.28	7.04	-37.64
CCCCCSCC[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004700992	1	41	0.0	-47.57	329.94	7.16	-40.41
C(C[N@@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCOC1	REAL250004700993	0	39	0.0	-49.39	292.51	4.25	-45.14
C(C[N@H+]1CCC(C2=NN=N[N-]2)C1)C1CCCOC1	REAL250004700993	1	39	0.0	-46.98	291.84	4.17	-42.81
C(C[N@@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCOC1	REAL250004700993	1	39	0.0	-49.37	292.43	4.24	-45.13
C(C[N@H+]1CCC(C2=N[N-]N=N2)C1)C1CCCOC1	REAL250004700993	1	39	0.0	-46.93	291.77	4.16	-42.77
CC1CCC(CC[N@@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700994	0	39	0.0	-47.27	298.42	4.54	-42.73
CC1CCC(CC[N@H+]2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700994	1	39	0.0	-43.03	298.03	4.50	-38.53
CC1CCC(CC[N@@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700994	1	39	0.0	-47.27	298.34	4.54	-42.73
CC1CCC(CC[N@H+]2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700994	1	39	0.0	-42.98	297.97	4.49	-38.49
CC1(C)CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700997	0	36	0.0	-47.49	283.56	3.91	-43.58
CC1(C)CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700997	1	36	0.0	-51.48	283.31	3.90	-47.58
FC(F)=C1CCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700999	0	39	0.0	-51.03	302.38	6.63	-44.40
FC(F)=C1CCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700999	1	39	0.0	-51.12	302.40	6.62	-44.50
FC(F)=C1CCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700999	1	39	0.0	-50.99	302.31	6.63	-44.36
FC(F)=C1CCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004700999	1	39	0.0	-51.09	302.32	6.62	-44.47
COC1=NC(C)=CC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701000	0	37	0.0	-46.93	302.65	0.82	-46.11
COC1=NC(C)=CC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701000	1	37	0.0	-47.57	302.35	1.07	-46.50
C=C(Br)CC[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004701001	0	29	0.0	-47.14	254.44	4.59	-42.55
C=C(Br)CC[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004701001	1	29	0.0	-47.03	254.46	4.55	-42.48
CCCC(C1=CC=CC=C1)[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004701002	0	41	0.0	-41.55	307.46	7.35	-34.20
CCCC(C1=CC=CC=C1)[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004701002	1	41	0.0	-42.55	314.15	7.63	-34.92
CCCC(C1=CC=CC=C1)[N@@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004701002	1	41	0.0	-41.54	307.39	7.34	-34.20
CCCC(C1=CC=CC=C1)[N@H+]1CCC(C2=N[N-]N=N2)C1	REAL250004701002	1	41	0.0	-42.56	314.07	7.61	-34.95
C1=CCCC(C[N@@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004701004	0	42	0.0	-45.14	298.50	6.79	-38.35
C1=CCCC(C[N@H+]2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004701004	1	42	0.0	-46.49	297.11	6.84	-39.65
C1=CCCC(C[N@@H+]2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004701004	1	42	0.0	-45.08	298.44	6.78	-38.30
C1=CCCC(C[N@H+]2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004701004	1	42	0.0	-46.44	297.04	6.83	-39.61
C[NH+]1CCC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004701807	0	44	0.0	-66.91	331.15	3.97	-62.94
C[NH+]1CCC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004701807	1	44	0.0	-66.93	331.21	3.99	-62.94
CC[NH+](CC)CCNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701811	0	46	0.0	-64.11	339.28	3.81	-60.30
CC[NH+](CC)CCNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701811	1	46	0.0	-64.14	339.34	3.83	-60.31
C[N@@H+]1CCCC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004701852	0	44	0.0	-68.62	327.03	4.52	-64.10
C[N@H+]1CCCC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004701852	1	44	0.0	-67.07	331.00	3.97	-63.10
C[N@@H+]1CCCC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004701852	1	44	0.0	-68.67	327.09	4.53	-64.14
C[N@H+]1CCCC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004701852	1	44	0.0	-67.05	331.06	3.98	-63.07
C[N@H+](CCNC(=O)N1CCC(C2=N[N-]N=N2)CC1)C1CC1	REAL250004701889	0	44	0.0	-63.05	337.22	4.12	-58.93
C[N@@H+](CCNC(=O)N1CCC(C2=N[N-]N=N2)CC1)C1CC1	REAL250004701889	1	44	0.0	-63.47	337.35	4.14	-59.33
C[N@H+](CCNC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CC1	REAL250004701889	1	44	0.0	-63.07	337.28	4.14	-58.93
C[N@@H+](CCNC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CC1	REAL250004701889	1	44	0.0	-63.49	337.41	4.15	-59.34
C[NH+](C)C1(CNC(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004702090	0	44	0.0	-66.20	334.10	4.27	-61.93
C[NH+](C)C1(CNC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004702090	1	44	0.0	-66.23	334.16	4.29	-61.94
C[N@@H+]1CCC[C@@H]1CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702124	0	44	0.0	-64.97	326.81	3.50	-61.47
C[N@H+]1CCC[C@@H]1CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702124	1	44	0.0	-65.85	328.56	4.00	-61.85
C[N@@H+]1CCC[C@@H]1CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702124	1	44	0.0	-65.04	326.87	3.52	-61.52
C[N@H+]1CCC[C@@H]1CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702124	1	44	0.0	-65.82	328.61	4.02	-61.80
CC[N@@H+]1CCC1CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702167	0	44	0.0	-64.37	333.77	4.05	-60.32
CC[N@H+]1CCC1CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702167	1	44	0.0	-66.38	330.69	4.33	-62.05
CC[N@@H+]1CCC1CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702167	1	44	0.0	-64.39	333.83	4.06	-60.33
CC[N@H+]1CCC1CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702167	1	44	0.0	-66.39	330.75	4.35	-62.04
CC1C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)CC[N@@H+]1C	REAL250004702192	0	44	0.0	-64.70	328.63	4.32	-60.38
CC1C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)CC[N@H+]1C	REAL250004702192	1	44	0.0	-65.73	332.07	3.89	-61.84
CC1C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC[N@@H+]1C	REAL250004702192	1	44	0.0	-64.66	328.69	4.33	-60.33
CC1C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC[N@H+]1C	REAL250004702192	1	44	0.0	-65.78	332.13	3.90	-61.88
C[N@@H+]1CCC1CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702193	0	41	0.0	-67.03	312.35	3.15	-63.88
C[N@H+]1CCC1CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702193	1	41	0.0	-66.42	309.09	3.48	-62.94
C[N@@H+]1CCC1CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702193	1	41	0.0	-67.00	312.41	3.17	-63.83
C[N@H+]1CCC1CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702193	1	41	0.0	-66.45	309.14	3.50	-62.95
C[C@H](C[NH+](C)C)NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702222	0	43	0.0	-69.03	326.68	3.93	-65.10
C[C@H](C[NH+](C)C)NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702222	1	43	0.0	-69.03	326.74	3.95	-65.08
C[NH+](C)CC#CCNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702261	0	42	0.0	-68.01	337.28	4.27	-63.74
CN1C=C([C@@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@H]2[NH3+])C=N1	REAL250004703024	0	39	0.0	-73.30	321.47	0.62	-72.68
CN1C=C([C@@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@H]2[NH3+])C=N1	REAL250004703024	1	39	0.0	-73.27	321.41	0.61	-72.66
CC1(C)C[NH2+]CCC1NC(=O)CCC1=N[N-]N=N1	REAL250004703025	0	38	0.0	-67.54	287.93	1.35	-66.19
CC1(C)C[NH2+]CCC1NC(=O)CCC1=NN=N[N-]1	REAL250004703025	1	38	0.0	-67.53	287.99	1.37	-66.16
O=C(CCC1=N[N-]N=N1)N1CCC[C@H]2C[NH2+]C[C@H]21	REAL250004703026	0	36	0.0	-66.59	273.92	2.03	-64.56
O=C(CCC1=NN=N[N-]1)N1CCC[C@H]2C[NH2+]C[C@H]21	REAL250004703026	1	36	0.0	-66.58	273.98	2.04	-64.54
O=C(CCC1=N[N-]N=N1)NCC1C[NH2+]CCCO1	REAL250004703027	0	36	0.0	-69.84	283.85	-0.43	-70.27
O=C(CCC1=NN=N[N-]1)NCC1C[NH2+]CCCO1	REAL250004703027	1	36	0.0	-69.85	283.90	-0.42	-70.27
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]CC1C1=CC=CC=C1	REAL250004703028	0	39	0.0	-71.41	304.83	3.73	-67.68
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]CC1C1=CC=CC=C1	REAL250004703028	1	39	0.0	-71.39	304.88	3.74	-67.65
CC1CCN(C(=O)CCC2=N[N-]N=N2)CC1C[NH3+]	REAL250004703029	0	38	0.0	-68.57	289.79	1.28	-67.29
CC1CCN(C(=O)CCC2=NN=N[N-]2)CC1C[NH3+]	REAL250004703029	1	38	0.0	-68.58	289.85	1.29	-67.29
[NH3+]CC1CN(C(=O)CCC2=N[N-]N=N2)CCCO1	REAL250004703030	0	36	0.0	-65.01	282.80	0.15	-64.86
[NH3+]CC1CN(C(=O)CCC2=NN=N[N-]2)CCCO1	REAL250004703030	1	36	0.0	-65.03	282.85	0.17	-64.86
O=C(CCC1=N[N-]N=N1)N1CCC2(CCC[NH2+]2)C1	REAL250004703031	0	36	0.0	-64.10	281.47	1.91	-62.19
O=C(CCC1=NN=N[N-]1)N1CCC2(CCC[NH2+]2)C1	REAL250004703031	1	36	0.0	-64.14	281.52	1.92	-62.22
O=C(CCC1=N[N-]N=N1)N1CCCCC1C1CC[NH2+]C1	REAL250004703032	0	42	0.0	-54.71	302.26	3.10	-51.61
O=C(CCC1=NN=N[N-]1)N1CCCCC1C1CC[NH2+]C1	REAL250004703032	1	42	0.0	-54.67	302.32	3.11	-51.56
[NH3+]CC(NC(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004703033	0	38	0.0	-57.14	292.91	0.95	-56.19
[NH3+]CC(NC(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004703033	1	38	0.0	-57.24	292.97	0.97	-56.27
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]CC1C1=CC=NC=C1	REAL250004703034	1	38	0.0	-76.36	299.51	2.00	-74.36
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]CC1C1=CC=NC=C1	REAL250004703034	1	38	0.0	-76.38	299.57	2.01	-74.37
[NH3+]CCCC(NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004703035	0	41	0.0	-70.88	338.58	2.84	-68.04
[NH3+]CCCC(NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004703035	1	41	0.0	-70.88	338.64	2.86	-68.02
[NH3+]CCC(NC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004703036	0	31	0.0	-75.23	273.44	-0.86	-76.09
[NH3+]CCC(NC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004703036	1	31	0.0	-75.18	273.49	-0.85	-76.03
CC1CC(C)N(C(=O)CCC2=N[N-]N=N2)CC1C[NH3+]	REAL250004703037	0	41	0.0	-66.78	304.30	1.89	-64.89
CC1CC(C)N(C(=O)CCC2=NN=N[N-]2)CC1C[NH3+]	REAL250004703037	1	41	0.0	-66.78	304.35	1.91	-64.87
[NH3+]CC1(O)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004703038	0	36	0.0	-78.02	278.19	-2.05	-80.07
[NH3+]CC1(O)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004703038	1	36	0.0	-78.01	278.25	-2.04	-80.05
O=C(CCC1=N[N-]N=N1)N1CCC2(CC[NH2+]2)CC1	REAL250004703039	0	36	0.0	-66.75	277.50	1.69	-65.06
O=C(CCC1=NN=N[N-]1)N1CCC2(CC[NH2+]2)CC1	REAL250004703039	1	36	0.0	-66.77	277.56	1.70	-65.07
[NH3+]C1CC2=CC=CC=C2N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703040	0	36	0.0	-75.14	287.03	2.39	-72.75
[NH3+]C1CC2=CC=CC=C2N(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703040	1	36	0.0	-75.13	287.09	2.41	-72.72
[NH3+]CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004703041	0	35	0.0	-75.54	298.40	0.74	-74.80
[NH3+]CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004703041	1	35	0.0	-75.57	298.45	0.75	-74.82
CC1CC2(CN1C(=O)CCC1=N[N-]N=N1)CC[NH2+]CC2	REAL250004703042	0	42	0.0	-67.89	314.64	3.13	-64.76
CC1CC2(CN1C(=O)CCC1=NN=N[N-]1)CC[NH2+]CC2	REAL250004703042	1	42	0.0	-67.87	314.69	3.14	-64.73
O=C(CCC1=N[N-]N=N1)NCCC1CSCC[NH2+]1	REAL250004703043	0	36	0.0	-66.71	297.63	1.26	-65.45
O=C(CCC1=NN=N[N-]1)NCCC1CSCC[NH2+]1	REAL250004703043	1	36	0.0	-66.71	297.69	1.27	-65.44
CC1=CC(C[NH3+])=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004703044	0	35	0.0	-66.71	293.71	1.28	-65.43
CC1=CC(C[NH3+])=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004703044	1	35	0.0	-66.71	293.77	1.30	-65.41
O=C(CCC1=N[N-]N=N1)NC1CC[NH2+]C2(CCC2)C1	REAL250004703045	0	39	0.0	-64.71	301.87	1.64	-63.07
O=C(CCC1=NN=N[N-]1)NC1CC[NH2+]C2(CCC2)C1	REAL250004703045	1	39	0.0	-64.71	301.93	1.65	-63.06
[NH3+]C1CC2COCC(C1)C2NC(=O)CCC1=N[N-]N=N1	REAL250004703046	0	40	0.0	-68.85	299.69	-0.27	-69.12
[NH3+]C1CC2COCC(C1)C2NC(=O)CCC1=NN=N[N-]1	REAL250004703046	1	40	0.0	-68.89	299.75	-0.26	-69.15
[NH3+]CC(NC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004703047	0	28	0.0	-74.36	250.76	-1.44	-75.80
[NH3+]CC(NC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004703047	1	28	0.0	-74.41	250.82	-1.42	-75.83
[NH3+]C[C@]12CCC[C@H]1CN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004703048	0	39	0.0	-78.74	297.74	2.05	-76.69
[NH3+]C[C@]12CCC[C@H]1CN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004703048	1	39	0.0	-78.74	297.79	2.07	-76.67
O=C(CCC1=N[N-]N=N1)NCCC1CC[NH2+]CC1	REAL250004703049	0	38	0.0	-67.32	298.29	1.24	-66.08
O=C(CCC1=NN=N[N-]1)NCCC1CC[NH2+]CC1	REAL250004703049	1	38	0.0	-67.32	298.35	1.26	-66.06
[NH3+]CCC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004703050	0	38	0.0	-74.24	293.83	1.45	-72.79
[NH3+]CCC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004703050	1	38	0.0	-74.25	293.88	1.46	-72.79
C[NH2+]CC1=CC=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004703052	0	38	0.0	-60.65	312.62	2.78	-57.87
C[NH2+]CC1=CC=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004703052	1	38	0.0	-60.64	312.67	2.80	-57.84
[NH3+]CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C(F)=C1	REAL250004703053	0	35	0.0	-79.71	304.08	0.76	-78.95
[NH3+]CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C(F)=C1	REAL250004703053	1	35	0.0	-79.74	304.14	0.77	-78.97
CC1CCCN(C(=O)CCC2=N[N-]N=N2)C1CC[NH3+]	REAL250004703054	0	41	0.0	-54.20	298.41	1.67	-52.53
CC1CCCN(C(=O)CCC2=NN=N[N-]2)C1CC[NH3+]	REAL250004703054	1	41	0.0	-54.24	298.47	1.69	-52.55
CCO[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1C[NH3+]	REAL250004703055	0	39	0.0	-74.22	316.03	-0.01	-74.23
CCO[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1C[NH3+]	REAL250004703055	1	39	0.0	-74.22	316.09	-0.00	-74.22
O=C(CCC1=N[N-]N=N1)N1CCC2(C[NH2+]C2)CC1	REAL250004703056	0	36	0.0	-71.64	278.22	1.76	-69.88
O=C(CCC1=NN=N[N-]1)N1CCC2(C[NH2+]C2)CC1	REAL250004703056	1	36	0.0	-71.59	278.28	1.77	-69.82
COCC[NH2+]C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004703057	0	42	0.0	-65.66	326.76	1.77	-63.89
COCC[NH2+]C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004703057	1	42	0.0	-65.62	326.82	1.78	-63.84
O=C(CCC1=N[N-]N=N1)NC1CC[NH2+]C12CCCC2	REAL250004703058	0	39	0.0	-66.34	297.60	2.57	-63.77
O=C(CCC1=NN=N[N-]1)NC1CC[NH2+]C12CCCC2	REAL250004703058	1	39	0.0	-66.34	297.66	2.59	-63.75
[NH3+][C@H]1C[C@@H](C2=CC=CC=C2)N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703059	0	39	0.0	-77.12	318.11	3.41	-73.71
[NH3+][C@H]1C[C@@H](C2=CC=CC=C2)N(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703059	1	39	0.0	-77.06	318.16	3.43	-73.63
CC1=C(C[NH3+])C(NC(=O)CCC2=N[N-]N=N2)=NN1C	REAL250004703060	0	35	0.0	-78.36	293.73	-0.05	-78.41
CC1=C(C[NH3+])C(NC(=O)CCC2=NN=N[N-]2)=NN1C	REAL250004703060	1	35	0.0	-78.39	293.79	-0.03	-78.42
O=C(CCC1=N[N-]N=N1)N1CCC(C2CCC[NH2+]C2)CC1	REAL250004703061	0	45	0.0	-69.99	331.19	4.02	-65.97
O=C(CCC1=NN=N[N-]1)N1CCC(C2CCC[NH2+]C2)CC1	REAL250004703061	1	45	0.0	-69.98	331.25	4.03	-65.95
O=C(CCC1=N[N-]N=N1)N1CCCC(C2CC[NH2+]CC2)C1	REAL250004703062	0	45	0.0	-67.36	331.74	4.06	-63.30
O=C(CCC1=NN=N[N-]1)N1CCCC(C2CC[NH2+]CC2)C1	REAL250004703062	1	45	0.0	-67.36	331.80	4.07	-63.29
O=C(CCC1=N[N-]N=N1)N1CCCC(C2CCCC[NH2+]2)C1	REAL250004703063	0	45	0.0	-60.55	328.16	4.20	-56.35
O=C(CCC1=NN=N[N-]1)N1CCCC(C2CCCC[NH2+]2)C1	REAL250004703063	1	45	0.0	-60.54	328.22	4.21	-56.33
O=C(CCC1=N[N-]N=N1)NCC1CCC2(C[NH2+]C2)O1	REAL250004703064	0	37	0.0	-66.88	301.57	-0.84	-67.72
O=C(CCC1=NN=N[N-]1)NCC1CCC2(C[NH2+]C2)O1	REAL250004703064	1	37	0.0	-66.86	301.63	-0.83	-67.69
CC(C)C1C[NH2+]CCN1C(=O)CCC1=N[N-]N=N1	REAL250004703065	0	38	0.0	-68.97	278.59	2.01	-66.96
CC(C)C1C[NH2+]CCN1C(=O)CCC1=NN=N[N-]1	REAL250004703065	1	38	0.0	-69.00	278.65	2.02	-66.98
O=C(CCC1=NN=N[N-]1)N1CCOC2(C[NH2+]C2)C1	REAL250004703066	0	34	0.0	-62.82	271.07	-0.51	-63.33
O=C(CCC1=N[N-]N=N1)NC1CC[NH2+]C12CCC2	REAL250004703067	0	36	0.0	-64.35	285.30	1.30	-63.05
O=C(CCC1=NN=N[N-]1)NC1CC[NH2+]C12CCC2	REAL250004703067	1	36	0.0	-64.36	285.36	1.31	-63.05
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[NH2+]C[C@H]1C1=CC=CC=C1	REAL250004703068	0	39	0.0	-68.51	317.48	2.70	-65.81
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[NH2+]C[C@H]1C1=CC=CC=C1	REAL250004703068	1	39	0.0	-68.49	317.53	2.72	-65.77
C[C@@H]1CCCN(C(=O)CCC2=N[N-]N=N2)[C@@H]1CCC[NH3+]	REAL250004703069	0	44	0.0	-67.09	321.12	2.89	-64.20
C[C@@H]1CCCN(C(=O)CCC2=NN=N[N-]2)[C@@H]1CCC[NH3+]	REAL250004703069	1	44	0.0	-67.12	321.18	2.91	-64.21
C[C@@H]1CCN(C(=O)CCC2=N[N-]N=N2)[C@H](C[NH3+])C1	REAL250004703070	0	38	0.0	-63.20	287.21	1.36	-61.84
C[C@@H]1CCN(C(=O)CCC2=NN=N[N-]2)[C@H](C[NH3+])C1	REAL250004703070	1	38	0.0	-63.26	287.27	1.37	-61.89
O=C(CCC1=N[N-]N=N1)NC1CCCC[NH2+]CC1	REAL250004703071	0	38	0.0	-64.55	280.47	1.05	-63.50
O=C(CCC1=NN=N[N-]1)NC1CCCC[NH2+]CC1	REAL250004703071	1	38	0.0	-64.57	280.53	1.06	-63.51
[NH3+]C1(CNC(=O)CCC2=N[N-]N=N2)CCOCC1	REAL250004703072	0	36	0.0	-70.57	279.57	-2.10	-72.67
[NH3+]C1(CNC(=O)CCC2=NN=N[N-]2)CCOCC1	REAL250004703072	1	36	0.0	-70.54	279.63	-2.09	-72.63
C[NH2+]CCOCCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004703073	0	38	0.0	-64.78	309.40	1.33	-63.45
C[NH2+]CCOCCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004703073	1	38	0.0	-64.82	309.46	1.35	-63.47
[NH3+]C1CC2CCC1N(C(=O)CCC1=N[N-]N=N1)C2	REAL250004703074	0	36	0.0	-71.92	274.74	1.23	-70.69
[NH3+]C1CC2CCC1N(C(=O)CCC1=NN=N[N-]1)C2	REAL250004703074	1	36	0.0	-71.92	274.80	1.25	-70.67
[NH3+]CC1=CC(=O)NC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004703075	0	34	0.0	-75.12	295.84	-2.88	-78.00
[NH3+]CC1=CC(=O)NC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004703075	1	34	0.0	-75.14	295.90	-2.86	-78.00
[NH3+]C12CCCC1CN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004703076	0	36	0.0	-75.75	282.37	0.88	-74.87
[NH3+]C12CCCC1CN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004703076	1	36	0.0	-75.79	282.43	0.90	-74.89
[NH3+]CC1(NC(=O)CCC2=N[N-]N=N2)CCCCC1	REAL250004703077	0	38	0.0	-63.24	283.85	1.03	-62.21
[NH3+]CC1(NC(=O)CCC2=NN=N[N-]2)CCCCC1	REAL250004703077	1	38	0.0	-63.27	283.91	1.05	-62.22
O=C(CCC1=N[N-]N=N1)NCC1CC12CC[NH2+]CC2	REAL250004703078	0	39	0.0	-66.66	307.81	1.81	-64.85
O=C(CCC1=NN=N[N-]1)NCC1CC12CC[NH2+]CC2	REAL250004703078	1	39	0.0	-66.65	307.87	1.83	-64.82
O=C(CCC1=N[N-]N=N1)N1CCCC([NH2+]CCO)C1	REAL250004703079	0	39	0.0	-62.09	304.82	-0.65	-62.74
O=C(CCC1=NN=N[N-]1)N1CCCC([NH2+]CCO)C1	REAL250004703079	1	39	0.0	-62.04	304.88	-0.64	-62.68
C[C@]12C[NH2+]C[C@@]1(C)CN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004703080	0	39	0.0	-74.50	296.34	2.00	-72.50
C[C@]12C[NH2+]C[C@@]1(C)CN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004703080	1	39	0.0	-74.56	296.40	2.02	-72.54
O=C(CCC1=N[N-]N=N1)N1CC2C(C1)C1CCC2C[NH2+]1	REAL250004703081	0	40	0.0	-71.64	292.51	2.61	-69.03
O=C(CCC1=NN=N[N-]1)N1CC2C(C1)C1CCC2C[NH2+]1	REAL250004703081	1	40	0.0	-71.62	292.57	2.63	-68.99
[NH3+]CC1=CC=C2OCCN(C(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004703082	0	37	0.0	-66.85	300.61	1.48	-65.37
[NH3+]CC1=CC=C2OCCN(C(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004703082	1	37	0.0	-66.86	300.67	1.49	-65.37
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)CC2(C[NH2+]C2)O1	REAL250004703083	0	40	0.0	-62.29	303.62	0.99	-61.30
[NH3+]CC1(NC(=O)CCC2=N[N-]N=N2)CCOCC1	REAL250004703084	0	36	0.0	-64.55	275.61	-1.45	-66.00
[NH3+]CC1(NC(=O)CCC2=NN=N[N-]2)CCOCC1	REAL250004703084	1	36	0.0	-64.63	275.67	-1.43	-66.06
O=C(CCC1=N[N-]N=N1)NC1CC2CCC1[NH2+]C2	REAL250004703085	0	36	0.0	-66.45	276.44	1.06	-65.39
O=C(CCC1=NN=N[N-]1)NC1CC2CCC1[NH2+]C2	REAL250004703085	1	36	0.0	-66.46	276.50	1.08	-65.38
[NH3+]C[C@H]1CC[C@H](NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004703086	0	38	0.0	-74.26	297.15	0.38	-73.88
[NH3+]C[C@H]1CC[C@H](NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004703086	1	38	0.0	-74.26	297.21	0.39	-73.87
CC1(C)C[NH2+]CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004703087	0	41	0.0	-63.09	298.85	1.69	-61.40
CC1(C)C[NH2+]CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004703087	1	41	0.0	-63.10	298.91	1.70	-61.40
O=C(CCC1=N[N-]N=N1)NCC1=CC=CC2=C1CC[NH2+]C2	REAL250004703088	0	39	0.0	-69.05	314.62	2.61	-66.44
O=C(CCC1=NN=N[N-]1)NCC1=CC=CC2=C1CC[NH2+]C2	REAL250004703088	1	39	0.0	-69.06	314.68	2.62	-66.44
CC1C2CCC(CC1NC(=O)CCC1=N[N-]N=N1)[NH2+]2	REAL250004703089	0	39	0.0	-64.80	286.83	1.43	-63.37
CC1C2CCC(CC1NC(=O)CCC1=NN=N[N-]1)[NH2+]2	REAL250004703089	1	39	0.0	-64.81	286.89	1.45	-63.36
[NH3+]CC12CCC(CC1)N2C(=O)CCC1=N[N-]N=N1	REAL250004703090	0	36	0.0	-69.77	280.49	1.30	-68.47
[NH3+]CC12CCC(CC1)N2C(=O)CCC1=NN=N[N-]1	REAL250004703090	1	36	0.0	-69.75	280.54	1.31	-68.44
O=C(CCC1=N[N-]N=N1)NC1=CC=C2C[NH2+]CCOC2=C1	REAL250004703091	0	37	0.0	-72.36	300.61	1.46	-70.90
O=C(CCC1=NN=N[N-]1)NC1=CC=C2C[NH2+]CCOC2=C1	REAL250004703091	1	37	0.0	-72.33	300.67	1.47	-70.86
[NH3+]C1CCCCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703092	0	38	0.0	-69.35	277.25	1.76	-67.59
[NH3+]C1CCCCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703092	1	38	0.0	-69.36	277.30	1.77	-67.59
[NH3+][C@@H]1C[C@H]1C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004703093	0	36	0.0	-75.19	300.24	2.00	-73.19
[NH3+][C@@H]1C[C@H]1C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004703093	1	36	0.0	-75.25	300.30	2.01	-73.24
CC1(C)CCC(CNC(=O)CCC2=N[N-]N=N2)[NH2+]C1	REAL250004703095	0	41	0.0	-61.28	311.30	2.10	-59.18
CC1(C)CCC(CNC(=O)CCC2=NN=N[N-]2)[NH2+]C1	REAL250004703095	1	41	0.0	-61.26	311.36	2.11	-59.15
[NH3+]C(CCNC(=O)CCC1=N[N-]N=N1)CC1=CC=CC=C1	REAL250004703096	0	41	0.0	-69.93	334.39	2.34	-67.59
[NH3+]C(CCNC(=O)CCC1=NN=N[N-]1)CC1=CC=CC=C1	REAL250004703096	1	41	0.0	-69.92	334.44	2.36	-67.56
C[C@@H](NC(=O)CCC1=N[N-]N=N1)C1CC[NH2+]CC1	REAL250004703097	0	38	0.0	-68.44	295.73	1.47	-66.97
C[C@@H](NC(=O)CCC1=NN=N[N-]1)C1CC[NH2+]CC1	REAL250004703097	1	38	0.0	-68.46	295.79	1.48	-66.98
C[C@H](NC(=O)CCC1=N[N-]N=N1)C1CC[NH2+]CC1	REAL250004703098	0	38	0.0	-70.31	289.86	1.21	-69.10
C[C@H](NC(=O)CCC1=NN=N[N-]1)C1CC[NH2+]CC1	REAL250004703098	1	38	0.0	-70.33	289.92	1.22	-69.11
O=C(CCC1=N[N-]N=N1)N1NC(=O)CC12CC[NH2+]C2	REAL250004703099	0	34	0.0	-62.50	268.98	-0.55	-63.05
O=C(CCC1=NN=N[N-]1)N1NC(=O)CC12CC[NH2+]C2	REAL250004703099	1	34	0.0	-62.54	269.04	-0.54	-63.08
CC1(C)CC[NH2+]CCN1C(=O)CCC1=N[N-]N=N1	REAL250004703100	0	38	0.0	-63.90	273.39	2.36	-61.54
CC1(C)CC[NH2+]CCN1C(=O)CCC1=NN=N[N-]1	REAL250004703100	1	38	0.0	-63.92	273.45	2.37	-61.55
O=C(CCC1=N[N-]N=N1)N1CC2CCC1C1C[NH2+]CC12	REAL250004703101	0	40	0.0	-73.24	292.29	2.71	-70.53
O=C(CCC1=NN=N[N-]1)N1CC2CCC1C1C[NH2+]CC12	REAL250004703101	1	40	0.0	-73.24	292.34	2.72	-70.52
O=C(CCC1=N[N-]N=N1)NCC1=C2C[NH2+]CCN2N=C1	REAL250004703102	1	36	0.0	-75.61	300.07	-0.30	-75.91
O=C(CCC1=NN=N[N-]1)NCC1=C2C[NH2+]CCN2N=C1	REAL250004703102	1	36	0.0	-75.59	300.13	-0.28	-75.87
CN(CC1=C2C[NH2+]CCN2N=C1)C(=O)CCC1=N[N-]N=N1	REAL250004703103	1	39	0.0	-60.78	310.22	1.74	-59.04
CN(CC1=C2C[NH2+]CCN2N=C1)C(=O)CCC1=NN=N[N-]1	REAL250004703103	1	39	0.0	-60.80	310.28	1.76	-59.04
O=C(CCC1=N[N-]N=N1)N1CCCC2[NH2+]CCC21	REAL250004703104	0	36	0.0	-63.75	273.83	1.99	-61.76
O=C(CCC1=NN=N[N-]1)N1CCCC2[NH2+]CCC21	REAL250004703104	1	36	0.0	-63.80	273.89	2.01	-61.79
[NH3+]CC1CC2CCC1N(C(=O)CCC1=N[N-]N=N1)C2	REAL250004703105	0	39	0.0	-76.07	293.37	1.71	-74.36
[NH3+]CC1CC2CCC1N(C(=O)CCC1=NN=N[N-]1)C2	REAL250004703105	1	39	0.0	-76.14	293.43	1.72	-74.42
O=C(CCC1=N[N-]N=N1)N1CCCC2C[NH2+]CCC21	REAL250004703106	0	39	0.0	-65.42	289.82	2.73	-62.69
O=C(CCC1=NN=N[N-]1)N1CCCC2C[NH2+]CCC21	REAL250004703106	1	39	0.0	-65.43	289.87	2.74	-62.69
[NH3+]CCC1CN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C21	REAL250004703107	0	39	0.0	-78.15	311.73	3.16	-74.99
[NH3+]CCC1CN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C21	REAL250004703107	1	39	0.0	-78.18	311.79	3.17	-75.01
COCCC1(NC(=O)CCC2=N[N-]N=N2)CC[NH2+]CC1	REAL250004703108	0	42	0.0	-70.71	318.24	0.82	-69.89
COCCC1(NC(=O)CCC2=NN=N[N-]2)CC[NH2+]CC1	REAL250004703108	1	42	0.0	-70.69	318.29	0.83	-69.86
CC(C)(C)C1(C[NH3+])CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703109	0	44	0.0	-61.31	314.44	2.96	-58.35
CC(C)(C)C1(C[NH3+])CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703109	1	44	0.0	-61.31	314.50	2.97	-58.34
[NH3+]C1CC2CCC1N(C(=O)CCC1=N[N-]N=N1)C2	REAL250004703110	0	36	0.0	-71.92	274.74	1.23	-70.69
[NH3+]C1CC2CCC1N(C(=O)CCC1=NN=N[N-]1)C2	REAL250004703110	1	36	0.0	-71.92	274.80	1.25	-70.67
[NH3+]CC1C2CCC1CN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004703111	0	39	0.0	-79.80	286.12	1.96	-77.84
[NH3+]CC1C2CCC1CN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004703111	1	39	0.0	-79.76	286.18	1.97	-77.79
C[NH2+]C[C@H]1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004703114	0	38	0.0	-58.21	288.20	2.65	-55.56
C[NH2+]C[C@H]1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004703114	1	38	0.0	-58.24	288.26	2.66	-55.58
CN(C(=O)CCC1=N[N-]N=N1)C1(C[NH3+])CCCCC1	REAL250004703115	0	41	0.0	-56.06	288.52	2.57	-53.49
CN(C(=O)CCC1=NN=N[N-]1)C1(C[NH3+])CCCCC1	REAL250004703115	1	41	0.0	-56.09	288.58	2.58	-53.51
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]CCC12CCC2	REAL250004703116	0	39	0.0	-66.77	282.16	2.96	-63.81
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]CCC12CCC2	REAL250004703116	1	39	0.0	-66.78	282.22	2.98	-63.80
CCC1([NH3+])CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004703118	0	38	0.0	-70.31	282.50	1.05	-69.26
CCC1([NH3+])CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004703118	1	38	0.0	-70.34	282.56	1.06	-69.28
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]C(CCO)C1	REAL250004703119	0	36	0.0	-67.76	284.46	-1.40	-69.16
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]C(CCO)C1	REAL250004703119	1	36	0.0	-67.80	284.52	-1.38	-69.18
[NH3+]CCCN(CC(F)(F)F)C(=O)CCC1=N[N-]N=N1	REAL250004703120	0	34	0.0	-72.85	290.25	1.11	-71.74
[NH3+]CCCN(CC(F)(F)F)C(=O)CCC1=NN=N[N-]1	REAL250004703120	1	34	0.0	-72.85	290.31	1.13	-71.72
CC1CC(C[NH3+])CC(C)N1C(=O)CCC1=N[N-]N=N1	REAL250004703121	0	41	0.0	-77.05	302.99	2.03	-75.02
CC1CC(C[NH3+])CC(C)N1C(=O)CCC1=NN=N[N-]1	REAL250004703121	1	41	0.0	-77.01	303.05	2.04	-74.97
CC1(C)C(NC(=O)CCC2=N[N-]N=N2)C2CCC[NH2+]C21	REAL250004703122	0	42	0.0	-62.69	306.89	4.00	-58.69
CC1(C)C(NC(=O)CCC2=NN=N[N-]2)C2CCC[NH2+]C21	REAL250004703122	1	42	0.0	-62.64	306.95	4.02	-58.62
CC1CN(C(=O)CCC2=N[N-]N=N2)CC2(CC[NH2+]C2)O1	REAL250004703123	0	40	0.0	-64.83	306.40	1.18	-63.65
CC1CN(C(=O)CCC2=NN=N[N-]2)CC2(CC[NH2+]C2)O1	REAL250004703123	1	40	0.0	-64.83	306.45	1.19	-63.64
O=C(CCC1=N[N-]N=N1)NCC1CC2(CO1)CC[NH2+]CC2	REAL250004703125	0	43	0.0	-70.98	330.39	0.45	-70.53
O=C(CCC1=NN=N[N-]1)NCC1CC2(CO1)CC[NH2+]CC2	REAL250004703125	1	43	0.0	-70.95	330.45	0.47	-70.48
O=C(CCC1=N[N-]N=N1)NCC1CC2=CC=CC=C2C[NH2+]1	REAL250004703126	0	39	0.0	-65.42	314.97	3.15	-62.27
O=C(CCC1=NN=N[N-]1)NCC1CC2=CC=CC=C2C[NH2+]1	REAL250004703126	1	39	0.0	-65.44	315.03	3.17	-62.27
[NH3+]CC1CCN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C21	REAL250004703127	0	39	0.0	-81.81	301.44	3.00	-78.81
[NH3+]CC1CCN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C21	REAL250004703127	1	39	0.0	-81.78	301.50	3.02	-78.76
O=C(CCC1=N[N-]N=N1)NC12CCCC1[NH2+]CC2	REAL250004703128	0	36	0.0	-67.57	276.09	0.78	-66.79
O=C(CCC1=NN=N[N-]1)NC12CCCC1[NH2+]CC2	REAL250004703128	1	36	0.0	-67.61	276.15	0.79	-66.82
O=C(CCC1=N[N-]N=N1)NC1CCCCC12CC[NH2+]CC2	REAL250004703129	0	45	0.0	-65.92	321.15	3.08	-62.84
O=C(CCC1=NN=N[N-]1)NC1CCCCC12CC[NH2+]CC2	REAL250004703129	1	45	0.0	-65.92	321.21	3.09	-62.83
O=C(CCC1=N[N-]N=N1)NC1CC2C[NH2+]C(C2)C1	REAL250004703130	0	36	0.0	-57.95	259.21	1.86	-56.09
O=C(CCC1=NN=N[N-]1)NC1CC2C[NH2+]C(C2)C1	REAL250004703130	1	36	0.0	-57.97	259.26	1.88	-56.09
CN(CCCCCC[NH3+])C(=O)CCC1=N[N-]N=N1	REAL250004703131	0	40	0.0	-70.97	321.20	2.29	-68.68
CN(CCCCCC[NH3+])C(=O)CCC1=NN=N[N-]1	REAL250004703131	1	40	0.0	-70.93	321.25	2.30	-68.63
C[C@@H]1C[C@H]2C[NH2+]C[C@H]2N1C(=O)CCC1=N[N-]N=N1	REAL250004703132	0	36	0.0	-66.29	278.75	2.14	-64.15
C[C@@H]1C[C@H]2C[NH2+]C[C@H]2N1C(=O)CCC1=NN=N[N-]1	REAL250004703132	1	36	0.0	-66.28	278.81	2.16	-64.12
[NH3+]CC1CN(C(=O)CCC2=N[N-]N=N2)CC1C(F)(F)F	REAL250004703133	0	35	0.0	-71.16	295.24	0.97	-70.19
[NH3+]CC1CN(C(=O)CCC2=NN=N[N-]2)CC1C(F)(F)F	REAL250004703133	1	35	0.0	-71.16	295.30	0.98	-70.18
C[C@@]12C[NH2+]C[C@@H]1CN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004703134	0	36	0.0	-65.56	281.42	1.64	-63.92
C[C@@]12C[NH2+]C[C@@H]1CN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004703134	1	36	0.0	-65.55	281.48	1.65	-63.90
O=C(CCC1=N[N-]N=N1)NC[C@]12CCC[C@H]1[NH2+]CC2	REAL250004703135	0	39	0.0	-66.46	301.55	1.77	-64.69
O=C(CCC1=NN=N[N-]1)NC[C@]12CCC[C@H]1[NH2+]CC2	REAL250004703135	1	39	0.0	-66.46	301.61	1.78	-64.68
O=C(CCC1=N[N-]N=N1)NCCCCCN1CC[NH2+]CC1	REAL250004703136	0	46	0.0	-68.45	357.95	0.54	-67.91
O=C(CCC1=NN=N[N-]1)NCCCCCN1CC[NH2+]CC1	REAL250004703136	1	46	0.0	-68.45	358.01	0.55	-67.90
O=C(CCC1=N[N-]N=N1)NCCCCC[NH+]1CCNCC1	REAL250004703136	1	46	0.0	-62.89	357.25	1.46	-61.43
O=C(CCC1=NN=N[N-]1)NCCCCC[NH+]1CCNCC1	REAL250004703136	1	46	0.0	-62.89	357.30	1.47	-61.42
O=C(CCC1=N[N-]N=N1)NCCCCCC1CC[NH2+]CC1	REAL250004703137	0	47	0.0	-68.15	362.78	3.58	-64.57
O=C(CCC1=NN=N[N-]1)NCCCCCC1CC[NH2+]CC1	REAL250004703137	1	47	0.0	-68.15	362.84	3.59	-64.56
O=C(CCC1=N[N-]N=N1)N1CCC2(C1)C[NH2+]CCO2	REAL250004703138	0	37	0.0	-74.50	288.04	0.35	-74.15
O=C(CCC1=NN=N[N-]1)N1CCC2(C1)C[NH2+]CCO2	REAL250004703138	1	37	0.0	-74.49	288.09	0.36	-74.13
[NH3+]CCC1(O)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004703139	0	39	0.0	-77.18	299.22	-1.64	-78.82
[NH3+]CCC1(O)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004703139	1	39	0.0	-77.21	299.28	-1.63	-78.84
O=C(CCC1=N[N-]N=N1)NC1C[NH2+]CC2(CCOCC2)C1	REAL250004703140	0	43	0.0	-66.25	318.59	0.26	-65.99
O=C(CCC1=NN=N[N-]1)NC1C[NH2+]CC2(CCOCC2)C1	REAL250004703140	1	43	0.0	-66.22	318.65	0.28	-65.94
C[C@@H]1C[NH2+]C[C@H]1CCNC(=O)CCC1=N[N-]N=N1	REAL250004703141	0	38	0.0	-66.22	302.86	1.14	-65.08
C[C@@H]1C[NH2+]C[C@H]1CCNC(=O)CCC1=NN=N[N-]1	REAL250004703141	1	38	0.0	-66.23	302.92	1.16	-65.07
O=C(CCC1=N[N-]N=N1)N1CCOC2(CC[NH2+]C2)C1	REAL250004703142	0	37	0.0	-65.02	285.18	0.43	-64.59
O=C(CCC1=NN=N[N-]1)N1CCOC2(CC[NH2+]C2)C1	REAL250004703142	1	37	0.0	-65.07	285.23	0.44	-64.63
[NH3+]C1CCN(CCNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004703143	0	40	0.0	-71.93	312.74	-2.32	-74.25
[NH3+]C1CCN(CCNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004703143	1	40	0.0	-71.94	312.79	-2.30	-74.24
O=C(CCC1=N[N-]N=N1)NC1CC[NH2+]C2(CCCCC2)C1	REAL250004703144	0	45	0.0	-63.26	327.30	3.02	-60.24
O=C(CCC1=NN=N[N-]1)NC1CC[NH2+]C2(CCCCC2)C1	REAL250004703144	1	45	0.0	-63.27	327.36	3.03	-60.24
O=C(CCC1=N[N-]N=N1)NCC1C[NH2+]CCC1(F)F	REAL250004703145	0	35	0.0	-77.02	285.61	0.93	-76.09
O=C(CCC1=NN=N[N-]1)NCC1C[NH2+]CCC1(F)F	REAL250004703145	1	35	0.0	-77.02	285.67	0.94	-76.08
C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1CC[NH3+]	REAL250004703146	0	38	0.0	-71.27	300.27	1.29	-69.98
C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1CC[NH3+]	REAL250004703146	1	38	0.0	-71.28	300.32	1.30	-69.98
O=C(CCC1=N[N-]N=N1)N1CCCCC2(CC[NH2+]C2)C1	REAL250004703147	0	42	0.0	-71.69	304.53	3.12	-68.57
O=C(CCC1=NN=N[N-]1)N1CCCCC2(CC[NH2+]C2)C1	REAL250004703147	1	42	0.0	-71.74	304.58	3.13	-68.61
O=C(CCC1=N[N-]N=N1)NC1(CO)CCC[NH2+]C1	REAL250004703148	0	36	0.0	-58.92	278.73	-2.29	-61.21
O=C(CCC1=NN=N[N-]1)NC1(CO)CCC[NH2+]C1	REAL250004703148	1	36	0.0	-58.91	278.79	-2.27	-61.18
[NH3+][C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1C(F)(F)F	REAL250004703149	0	32	0.0	-70.12	277.39	0.24	-69.88
[NH3+][C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1C(F)(F)F	REAL250004703149	1	32	0.0	-70.13	277.45	0.25	-69.88
C[NH2+]C[C@@H]1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004703150	0	38	0.0	-58.25	288.14	2.67	-55.58
C[NH2+]C[C@@H]1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004703150	1	38	0.0	-58.25	288.20	2.68	-55.57
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)CCC1C(F)(F)F	REAL250004703151	0	35	0.0	-60.37	282.44	1.55	-58.82
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)CCC1C(F)(F)F	REAL250004703151	1	35	0.0	-60.36	282.49	1.56	-58.80
C[NH2+]C(CNC(=O)CCC1=N[N-]N=N1)CC1=CC=CC=C1	REAL250004703152	0	41	0.0	-69.34	331.34	3.34	-66.00
C[NH2+]C(CNC(=O)CCC1=NN=N[N-]1)CC1=CC=CC=C1	REAL250004703152	1	41	0.0	-69.35	331.40	3.36	-65.99
CC1C[NH2+]C(C)C(C)N1C(=O)CCC1=N[N-]N=N1	REAL250004703153	0	38	0.0	-66.79	276.04	1.78	-65.01
CC1C[NH2+]C(C)C(C)N1C(=O)CCC1=NN=N[N-]1	REAL250004703153	1	38	0.0	-66.80	276.10	1.80	-65.00
O=C(CCC1=N[N-]N=N1)N1NC(=O)CC12CC[NH2+]CC2	REAL250004703154	0	37	0.0	-60.62	280.03	-0.58	-61.20
O=C(CCC1=NN=N[N-]1)N1NC(=O)CC12CC[NH2+]CC2	REAL250004703154	1	37	0.0	-60.69	280.08	-0.56	-61.25
CS(=O)(=NC(=O)CCC1=N[N-]N=N1)C1CC[NH2+]CC1	REAL250004703155	0	37	0.0	-93.85	304.75	-0.07	-93.92
CS(=O)(=NC(=O)CCC1=NN=N[N-]1)C1CC[NH2+]CC1	REAL250004703155	1	37	0.0	-93.85	304.80	-0.06	-93.91
O=C(CCC1=N[N-]N=N1)N1CCC2(C1)CCCC[NH2+]2	REAL250004703156	0	39	0.0	-63.34	294.73	2.59	-60.75
O=C(CCC1=NN=N[N-]1)N1CCC2(C1)CCCC[NH2+]2	REAL250004703156	1	39	0.0	-63.31	294.79	2.60	-60.71
O=C(CCC1=N[N-]N=N1)N1CCC2(CC1)C[NH2+]CCO2	REAL250004703157	0	40	0.0	-70.86	299.43	1.34	-69.52
O=C(CCC1=NN=N[N-]1)N1CCC2(CC1)C[NH2+]CCO2	REAL250004703157	1	40	0.0	-70.86	299.49	1.36	-69.50
O=C(CCC1=N[N-]N=N1)NC1CC2(C[NH2+]C2)N2C=CN=C12	REAL250004703158	0	37	0.0	-89.33	307.14	0.67	-88.66
O=C(CCC1=NN=N[N-]1)NC1CC2(C[NH2+]C2)N2C=CN=C12	REAL250004703158	1	37	0.0	-89.35	307.20	0.69	-88.66
[NH3+]CC1=NC2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C2N1	REAL250004703159	0	35	0.0	-81.08	298.98	-0.66	-81.74
[NH3+]CC1=NC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C2N1	REAL250004703159	1	35	0.0	-81.09	299.03	-0.64	-81.73
[NH3+]C1CCC2(CC1)CN(C(=O)CCC1=N[N-]N=N1)CCO2	REAL250004703160	0	43	0.0	-67.03	317.06	0.81	-66.22
[NH3+]C1CCC2(CC1)CN(C(=O)CCC1=NN=N[N-]1)CCO2	REAL250004703160	1	43	0.0	-67.04	317.11	0.83	-66.21
[NH3+]CC12CCC1CCCN2C(=O)CCC1=N[N-]N=N1	REAL250004703161	0	39	0.0	-55.08	285.41	1.59	-53.49
[NH3+]CC12CCC1CCCN2C(=O)CCC1=NN=N[N-]1	REAL250004703161	1	39	0.0	-55.11	285.47	1.61	-53.50
CN(C(=O)CCC1=N[N-]N=N1)C1(C[NH3+])CCOCC1	REAL250004703162	0	39	0.0	-68.23	285.59	0.15	-68.08
CN(C(=O)CCC1=NN=N[N-]1)C1(C[NH3+])CCOCC1	REAL250004703162	1	39	0.0	-68.28	285.65	0.16	-68.12
[NH3+]CC12CC(CN1C(=O)CCC1=N[N-]N=N1)CCC2	REAL250004703163	0	39	0.0	-59.31	286.98	2.23	-57.08
[NH3+]CC12CC(CN1C(=O)CCC1=NN=N[N-]1)CCC2	REAL250004703163	1	39	0.0	-59.33	287.04	2.24	-57.09
[NH3+]CC1(C2CCCCN2C(=O)CCC2=N[N-]N=N2)CCC1	REAL250004703164	0	45	0.0	-55.73	313.18	2.83	-52.90
[NH3+]CC1(C2CCCCN2C(=O)CCC2=NN=N[N-]2)CCC1	REAL250004703164	1	45	0.0	-55.79	313.24	2.85	-52.94
[NH3+][C@@H]1C2=CC=CC=C2C[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004703165	0	36	0.0	-71.17	299.90	1.16	-70.01
[NH3+][C@@H]1C2=CC=CC=C2C[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004703165	1	36	0.0	-71.14	299.96	1.18	-69.96
CC(C)(C[NH3+])C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004703166	0	44	0.0	-74.16	316.82	2.28	-71.88
CC(C)(C[NH3+])C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004703166	1	44	0.0	-74.15	316.88	2.29	-71.86
O=C(CCC1=N[N-]N=N1)N1CCNCC[NH2+]CC1	REAL250004703168	0	37	0.0	-61.99	271.07	-1.11	-63.10
O=C(CCC1=NN=N[N-]1)N1CCNCC[NH2+]CC1	REAL250004703168	1	37	0.0	-61.98	271.13	-1.10	-63.08
[NH3+]C1(CO)CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703170	0	36	0.0	-68.41	279.20	-2.34	-70.75
[NH3+]C1(CO)CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703170	1	36	0.0	-68.36	279.26	-2.32	-70.68
CC1CN(C(=O)CCC2=N[N-]N=N2)CCC1C[NH3+]	REAL250004703171	0	38	0.0	-77.17	285.37	1.52	-75.65
CC1CN(C(=O)CCC2=NN=N[N-]2)CCC1C[NH3+]	REAL250004703171	1	38	0.0	-77.15	285.43	1.54	-75.61
O=C(CCC1=N[N-]N=N1)N1CCOC2(CC[NH2+]CC2)C1	REAL250004703172	0	40	0.0	-65.34	301.66	1.50	-63.84
O=C(CCC1=NN=N[N-]1)N1CCOC2(CC[NH2+]CC2)C1	REAL250004703172	1	40	0.0	-65.36	301.71	1.51	-63.85
O=C(CCC1=N[N-]N=N1)N1C[C@H]2CC[NH2+]C[C@H]2C1	REAL250004703175	0	36	0.0	-70.71	274.80	1.72	-68.99
O=C(CCC1=NN=N[N-]1)N1C[C@H]2CC[NH2+]C[C@H]2C1	REAL250004703175	1	36	0.0	-70.75	274.86	1.74	-69.01
O=C(CCC1=N[N-]N=N1)NC12CC[NH2+]C1CCCC2	REAL250004703176	0	39	0.0	-66.06	290.76	2.00	-64.06
O=C(CCC1=NN=N[N-]1)NC12CC[NH2+]C1CCCC2	REAL250004703176	1	39	0.0	-66.10	290.82	2.02	-64.08
O=C(CCC1=N[N-]N=N1)NCC12CCC1CC[NH2+]2	REAL250004703177	0	36	0.0	-60.65	284.10	1.21	-59.44
O=C(CCC1=NN=N[N-]1)NCC12CCC1CC[NH2+]2	REAL250004703177	1	36	0.0	-60.66	284.15	1.22	-59.44
O=C(CCC1=N[N-]N=N1)NC1CCC[NH2+]CC1F	REAL250004703179	0	35	0.0	-67.08	275.47	0.80	-66.28
O=C(CCC1=NN=N[N-]1)NC1CCC[NH2+]CC1F	REAL250004703179	1	35	0.0	-67.05	275.53	0.82	-66.23
O=C(CCC1=N[N-]N=N1)N1CC23C[NH2+]CC2(C1)CCCC3	REAL250004703180	0	43	0.0	-77.12	316.49	3.09	-74.03
O=C(CCC1=NN=N[N-]1)N1CC23C[NH2+]CC2(C1)CCCC3	REAL250004703180	1	43	0.0	-77.14	316.54	3.10	-74.04
C[NH2+]CCN(CC(F)(F)F)C(=O)CCC1=N[N-]N=N1	REAL250004703181	0	34	0.0	-67.82	290.49	2.22	-65.60
C[NH2+]CCN(CC(F)(F)F)C(=O)CCC1=NN=N[N-]1	REAL250004703181	1	34	0.0	-67.85	290.55	2.24	-65.61
CC1(C[NH3+])CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004703182	0	41	0.0	-73.44	306.59	0.74	-72.70
CC1(C[NH3+])CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004703182	1	41	0.0	-73.43	306.64	0.75	-72.68
[NH3+]C1CC(NC(=O)CCC2=N[N-]N=N2)C12CCC2	REAL250004703183	0	36	0.0	-73.68	287.49	0.44	-73.24
[NH3+]C1CC(NC(=O)CCC2=NN=N[N-]2)C12CCC2	REAL250004703183	1	36	0.0	-73.74	287.55	0.46	-73.28
CC1([NH3+])CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004703184	0	38	0.0	-70.40	287.77	0.34	-70.06
CC1([NH3+])CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004703184	1	38	0.0	-70.41	287.83	0.36	-70.05
C[C@H]([NH3+])C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004703185	0	35	0.0	-75.01	290.30	1.32	-73.69
C[C@H]([NH3+])C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004703185	1	35	0.0	-74.99	290.35	1.34	-73.65
C[NH2+]C1CCS(=O)(=NC(=O)CCC2=N[N-]N=N2)C1	REAL250004703187	0	34	0.0	-99.93	287.74	-0.69	-100.62
C[NH2+]C1CCS(=O)(=NC(=O)CCC2=NN=N[N-]2)C1	REAL250004703187	1	34	0.0	-99.89	287.79	-0.67	-100.56
C[C@@H]([NH3+])C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004703188	0	35	0.0	-73.85	290.02	1.33	-72.52
C[C@@H]([NH3+])C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004703188	1	35	0.0	-73.79	290.08	1.35	-72.44
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)CC12CCC2	REAL250004703189	0	36	0.0	-75.92	282.18	1.26	-74.66
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)CC12CCC2	REAL250004703189	1	36	0.0	-75.93	282.24	1.28	-74.65
[NH3+]CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1F	REAL250004703190	0	32	0.0	-69.30	278.14	0.63	-68.67
[NH3+]CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1F	REAL250004703190	1	32	0.0	-69.29	278.20	0.64	-68.65
O=C(CCC1=N[N-]N=N1)N1CCC(C2CCC[NH2+]2)C1	REAL250004703191	0	39	0.0	-70.30	304.74	2.89	-67.41
O=C(CCC1=NN=N[N-]1)N1CCC(C2CCC[NH2+]2)C1	REAL250004703191	1	39	0.0	-70.31	304.80	2.90	-67.41
CC1C[NH2+]CCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004703192	0	38	0.0	-68.77	288.53	1.14	-67.63
CC1C[NH2+]CCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004703192	1	38	0.0	-68.79	288.59	1.15	-67.64
[NH3+][C@@H]1CCC[C@H](CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004703193	0	38	0.0	-72.73	298.63	0.34	-72.39
[NH3+][C@@H]1CCC[C@H](CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004703193	1	38	0.0	-72.73	298.69	0.35	-72.38
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004703194	0	39	0.0	-66.38	309.70	2.05	-64.33
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004703194	1	39	0.0	-66.38	309.75	2.07	-64.31
CCOC(=O)[C@@H]1C[NH2+]CC[C@@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004703196	0	41	0.0	-78.27	328.93	2.35	-75.92
CCOC(=O)[C@@H]1C[NH2+]CC[C@@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004703196	1	41	0.0	-78.30	328.99	2.36	-75.94
[NH3+]CC12CCC1CCN2C(=O)CCC1=N[N-]N=N1	REAL250004703197	0	36	0.0	-63.82	278.28	1.32	-62.50
[NH3+]CC12CCC1CCN2C(=O)CCC1=NN=N[N-]1	REAL250004703197	1	36	0.0	-63.86	278.34	1.34	-62.52
CC(C)([NH3+])C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004703198	0	38	0.0	-69.00	306.04	1.79	-67.21
CC(C)([NH3+])C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004703198	1	38	0.0	-69.04	306.10	1.82	-67.22
COCCC1C[NH2+]CCN1C(=O)CCC1=N[N-]N=N1	REAL250004703200	0	39	0.0	-73.54	300.45	0.69	-72.85
COCCC1C[NH2+]CCN1C(=O)CCC1=NN=N[N-]1	REAL250004703200	1	39	0.0	-73.56	300.51	0.70	-72.86
O=C(CCC1=N[N-]N=N1)NC1CCC2CC1C[NH2+]2	REAL250004703201	0	36	0.0	-67.57	270.70	1.45	-66.12
O=C(CCC1=NN=N[N-]1)NC1CCC2CC1C[NH2+]2	REAL250004703201	1	36	0.0	-67.63	270.76	1.47	-66.16
O=C(CCC1=N[N-]N=N1)NC1(C2CC[NH2+]CC2)CC1	REAL250004703202	0	39	0.0	-70.90	297.83	2.00	-68.90
O=C(CCC1=NN=N[N-]1)NC1(C2CC[NH2+]CC2)CC1	REAL250004703202	1	39	0.0	-70.90	297.88	2.01	-68.89
[NH3+]C1CC2CC(C1)N(C(=O)CCC1=N[N-]N=N1)C2	REAL250004703203	0	36	0.0	-69.88	277.12	1.38	-68.50
[NH3+]C1CC2CC(C1)N(C(=O)CCC1=NN=N[N-]1)C2	REAL250004703203	1	36	0.0	-69.87	277.18	1.40	-68.47
COCC1C[NH2+]CCN1C(=O)CCC1=N[N-]N=N1	REAL250004703204	0	36	0.0	-68.61	278.24	1.29	-67.32
COCC1C[NH2+]CCN1C(=O)CCC1=NN=N[N-]1	REAL250004703204	1	36	0.0	-68.64	278.30	1.30	-67.34
O=C(CCC1=N[N-]N=N1)NC1(C2CC[NH2+]C2)CC1	REAL250004703206	0	36	0.0	-70.01	281.73	1.35	-68.66
O=C(CCC1=NN=N[N-]1)NC1(C2CC[NH2+]C2)CC1	REAL250004703206	1	36	0.0	-70.03	281.79	1.37	-68.66
C[C@@H]([NH3+])C1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004703207	0	38	0.0	-73.84	316.13	1.46	-72.38
C[C@@H]([NH3+])C1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004703207	1	38	0.0	-73.87	316.19	1.48	-72.39
O=C(CCC1=NN=N[N-]1)N1CC[C@@H]2[NH2+]CC(=O)N[C@@H]2C1	REAL250004703208	1	37	0.0	-76.76	287.69	-0.85	-77.61
O=C(CCC1=N[N-]N=N1)N1CCC(OC2C[NH2+]C2)CC1	REAL250004703209	0	40	0.0	-69.40	315.50	1.41	-67.99
O=C(CCC1=NN=N[N-]1)N1CCC(OC2C[NH2+]C2)CC1	REAL250004703209	1	40	0.0	-69.40	315.55	1.42	-67.98
O=C(CCC1=N[N-]N=N1)N1CCCC12CCC[NH2+]C2	REAL250004703210	0	39	0.0	-47.77	282.56	2.72	-45.05
O=C(CCC1=NN=N[N-]1)N1CCCC12CCC[NH2+]C2	REAL250004703210	1	39	0.0	-47.81	282.62	2.73	-45.08
CC1(C)CC[NH2+]CC1NC(=O)CCC1=N[N-]N=N1	REAL250004703211	0	38	0.0	-62.27	287.97	1.17	-61.10
CC1(C)CC[NH2+]CC1NC(=O)CCC1=NN=N[N-]1	REAL250004703211	1	38	0.0	-62.30	288.03	1.18	-61.12
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C[NH2+]CC12CC2	REAL250004703212	0	37	0.0	-62.60	296.49	3.82	-58.78
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C[NH2+]CC12CC2	REAL250004703212	1	37	0.0	-62.65	296.54	3.83	-58.82
CC1[NH2+]CCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703215	0	39	0.0	-54.15	295.07	4.11	-50.04
CC1[NH2+]CCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703215	1	39	0.0	-54.12	295.11	4.11	-50.01
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2CCC1[NH2+]C2	REAL250004703216	0	40	0.0	-51.38	302.28	4.46	-46.92
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2CCC1[NH2+]C2	REAL250004703216	1	40	0.0	-51.39	302.33	4.47	-46.92
[NH3+]CCNCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703217	0	34	0.0	-65.93	283.88	-1.29	-67.22
[NH3+]CCNCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703217	1	34	0.0	-65.94	283.93	-1.29	-67.23
[NH3+]CC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004703218	0	36	0.0	-53.55	292.83	2.60	-50.95
[NH3+]CC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004703218	1	36	0.0	-53.56	292.89	2.60	-50.96
[NH3+][C@H]1C[C@@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703219	0	33	0.0	-66.14	271.87	1.72	-64.42
[NH3+][C@H]1C[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703219	1	33	0.0	-66.07	271.91	1.72	-64.35
N#CCCCC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703220	0	36	0.0	-63.08	305.95	2.57	-60.51
O=C(CC1CCC[NH2+]C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703221	0	39	0.0	-62.71	304.33	4.01	-58.70
O=C(CC1CCC[NH2+]C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703221	1	39	0.0	-62.82	304.37	4.02	-58.80
O=C(CC[NH2+]C1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703222	0	36	0.0	-54.25	298.96	3.96	-50.29
O=C(CC[NH2+]C1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703222	1	36	0.0	-54.23	299.01	3.97	-50.26
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC12CCC[NH2+]C2	REAL250004703223	0	40	0.0	-51.53	316.42	4.66	-46.87
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC12CCC[NH2+]C2	REAL250004703223	1	40	0.0	-51.62	316.47	4.66	-46.96
N#CCCCCC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703224	0	39	0.0	-65.23	327.45	3.35	-61.88
[NH3+][C@@H]1CCC[C@H]1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703225	0	39	0.0	-67.70	308.02	3.05	-64.65
[NH3+][C@@H]1CCC[C@H]1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703225	1	39	0.0	-67.67	308.07	3.05	-64.62
O=C(C#CC1CC[NH2+]CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703226	0	38	0.0	-70.54	315.37	4.72	-65.82
O=C(C#CC1CC[NH2+]CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703226	1	38	0.0	-67.73	315.42	4.72	-63.01
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2C=CC1[NH2+]C2	REAL250004703227	0	38	0.0	-56.22	297.97	4.08	-52.14
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2C=CC1[NH2+]C2	REAL250004703227	1	38	0.0	-56.26	298.02	4.08	-52.18
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC[NH2+]CC1	REAL250004703228	0	39	0.0	-61.66	296.83	3.74	-57.92
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC[NH2+]CC1	REAL250004703228	1	39	0.0	-61.65	296.88	3.74	-57.91
C[NH+](C)CCC(N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703229	0	40	0.0	-56.90	317.41	2.21	-54.69
C[NH+](C)CCC(N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703229	1	40	0.0	-49.43	318.48	2.26	-47.17
O=C(C[C@H]1CC[NH2+]C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703230	0	36	0.0	-55.81	287.14	3.20	-52.61
O=C(C[C@H]1CC[NH2+]C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703230	1	36	0.0	-55.86	287.18	3.20	-52.66
CC(C)[NH2+]CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703231	0	35	0.0	-48.88	284.65	3.21	-45.67
CCC([NH2+]C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703232	0	35	0.0	-51.81	280.46	3.04	-48.77
CN1CC[NH2+]CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703233	0	38	0.0	-58.88	298.59	0.84	-58.04
CN1CC[NH2+]CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703233	1	38	0.0	-58.91	298.64	0.84	-58.07
CC(C)CCC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703235	0	41	0.0	-55.19	323.17	3.33	-51.86
[NH3+]C1CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703236	0	34	0.0	-67.06	280.33	2.31	-64.75
[NH3+]C1CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703236	1	34	0.0	-67.03	280.37	2.31	-64.72
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCC[NH2+]C1	REAL250004703237	0	39	0.0	-57.47	295.89	3.83	-53.64
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCC[NH2+]C1	REAL250004703237	1	39	0.0	-57.53	295.93	3.83	-53.70
CC(C)OC[C@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703238	1	39	0.0	-51.44	319.19	1.30	-50.14
[NH3+]CCN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004703239	0	35	0.0	-84.00	303.61	0.03	-83.97
[NH3+]CCN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004703239	1	35	0.0	-84.02	303.57	0.03	-83.99
[NH3+]C(CC1=NNC=C1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703240	0	36	0.0	-53.75	304.77	0.58	-53.17
[NH3+][C@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703241	0	33	0.0	-60.91	271.29	1.69	-59.22
[NH3+][C@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703241	1	33	0.0	-60.93	271.34	1.69	-59.24
[NH3+]C1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004703242	0	33	0.0	-54.48	274.95	1.75	-52.73
[NH3+]C1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004703242	1	33	0.0	-54.44	275.09	1.74	-52.70
O=C(C[C@@H]1CCC[NH2+]C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703243	0	39	0.0	-62.75	304.29	4.03	-58.72
O=C(C[C@@H]1CCC[NH2+]C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703243	1	39	0.0	-62.77	304.33	4.03	-58.74
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004703244	0	37	0.0	-64.23	292.62	3.64	-60.59
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004703244	1	37	0.0	-64.17	292.66	3.65	-60.52
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703245	0	37	0.0	-62.62	293.59	1.92	-60.70
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703245	1	37	0.0	-62.62	293.63	1.92	-60.70
[NH3+][C@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004703246	0	39	0.0	-68.34	306.06	2.96	-65.38
[NH3+][C@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004703246	1	39	0.0	-68.31	306.10	2.96	-65.35
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)C1CC[NH2+]C1	REAL250004703248	0	36	0.0	-61.52	292.76	3.28	-58.24
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)C1CC[NH2+]C1	REAL250004703248	1	36	0.0	-61.49	292.81	3.29	-58.20
C=C(Cl)CC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703249	0	33	0.0	-56.37	292.38	2.34	-54.03
[NH3+]CC(O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703250	0	33	0.0	-66.04	276.20	-1.13	-67.17
[NH3+]CC(O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703250	1	33	0.0	-66.08	276.25	-1.13	-67.21
CC[NH2+]C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703251	0	35	0.0	-49.86	282.12	3.16	-46.70
O=C(C=CC1CCC[NH2+]C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703252	0	40	0.0	-64.29	320.43	4.62	-59.67
O=C(C=CC1CCC[NH2+]C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703252	1	40	0.0	-64.32	320.48	4.64	-59.68
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)OC(C[NH3+])=C1	REAL250004703253	1	36	0.0	-66.78	303.95	2.38	-64.40
[NH3+]CC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004703254	1	34	0.0	-62.03	292.72	0.75	-61.28
C[NH2+]C1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703255	0	36	0.0	-57.10	292.37	3.51	-53.59
C[NH2+]C1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703255	1	36	0.0	-57.08	292.41	3.51	-53.57
[NH3+][C@@H]1CCC[C@@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703256	0	39	0.0	-64.44	298.97	2.77	-61.67
[NH3+][C@@H]1CCC[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703256	1	39	0.0	-63.08	299.98	2.80	-60.28
[NH3+]C1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703257	0	33	0.0	-66.47	270.91	1.70	-64.77
[NH3+]C1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703257	1	33	0.0	-66.50	270.96	1.70	-64.80
O=C(CC[NH2+]CC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703258	0	39	0.0	-56.73	320.65	4.79	-51.94
O=C(CC[NH2+]CC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703258	1	39	0.0	-56.69	320.69	4.81	-51.88
O=C(CCC12CC(C1)C[NH2+]2)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703259	0	40	0.0	-56.33	317.23	4.60	-51.73
O=C(CCC12CC(C1)C[NH2+]2)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703259	1	40	0.0	-56.36	317.27	4.60	-51.76
O=C(CN1CC[NH2+]CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703260	0	38	0.0	-60.34	300.04	1.19	-59.15
O=C(CN1CC[NH2+]CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703260	1	38	0.0	-60.37	300.09	1.19	-59.18
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004703262	0	34	0.0	-52.32	270.54	3.14	-49.18
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004703262	1	34	0.0	-52.34	270.59	3.15	-49.19
COCCC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703263	0	36	0.0	-56.82	296.28	0.33	-56.49
CC1(C)C[NH2+]CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703264	0	39	0.0	-59.83	302.92	3.40	-56.43
CC1(C)C[NH2+]CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703264	1	39	0.0	-59.87	302.97	3.39	-56.48
CO[C@@H](C[NH3+])C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703265	0	33	0.0	-61.52	273.15	0.71	-60.81
CO[C@@H](C[NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703265	1	33	0.0	-55.81	274.21	0.73	-55.08
C[NH2+][C@@H](CC(C)C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703266	0	41	0.0	-50.98	316.00	4.59	-46.39
[NH3+]CC12CC(C(=O)NC3=CC=CC=C3C3=N[N-]N=N3)(C1)C2	REAL250004703269	0	37	0.0	-67.92	303.96	3.04	-64.88
[NH3+]CC12CC(C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)(C1)C2	REAL250004703269	1	37	0.0	-67.95	304.01	3.05	-64.90
CC1(C)C([NH3+])CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703270	0	39	0.0	-65.36	300.75	2.95	-62.41
CC1(C)C([NH3+])CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703270	1	39	0.0	-65.46	301.03	2.96	-62.50
[NH3+][C@H]1CC[C@@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004703271	0	39	0.0	-57.52	298.50	2.79	-54.73
[NH3+][C@H]1CC[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004703271	1	39	0.0	-57.44	298.53	2.81	-54.63
[NH3+]C[C@@H]1[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1(F)F	REAL250004703272	0	33	0.0	-69.82	283.41	2.06	-67.76
[NH3+]C[C@@H]1[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1(F)F	REAL250004703272	1	33	0.0	-69.85	283.45	2.07	-67.78
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004703273	0	40	0.0	-60.95	307.06	4.24	-56.71
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004703273	1	40	0.0	-60.94	307.10	4.24	-56.70
[NH3+]C[C@@H]1C[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703274	0	33	0.0	-63.21	271.93	1.94	-61.27
[NH3+]C[C@@H]1C[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703274	1	33	0.0	-63.29	271.98	1.95	-61.34
[NH3+]C(CC1CC1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703276	0	36	0.0	-53.62	295.70	2.77	-50.85
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004703277	0	37	0.0	-52.91	280.73	4.58	-48.33
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004703277	1	37	0.0	-52.91	280.76	4.58	-48.33
[NH3+]C1CC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703278	0	36	0.0	-63.74	293.08	2.49	-61.25
[NH3+]C1CC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703278	1	36	0.0	-67.67	292.12	2.48	-65.19
C[NH2+]CCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703280	0	38	0.0	-61.42	310.31	3.98	-57.44
C[NH2+]CCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703280	1	38	0.0	-61.42	310.36	3.99	-57.43
CSCC[C@@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703281	0	36	0.0	-62.21	308.35	2.51	-59.70
C[NH2+]CC(O)C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703282	0	39	0.0	-63.49	312.07	1.45	-62.04
C[NH2+]CC(O)C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703282	1	39	0.0	-63.56	312.11	1.46	-62.10
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCC[NH2+]CC1	REAL250004703283	0	37	0.0	-60.15	289.59	4.01	-56.14
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCC[NH2+]CC1	REAL250004703283	1	37	0.0	-63.01	290.63	4.03	-58.98
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004703284	0	37	0.0	-54.72	285.91	3.40	-51.32
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004703284	1	37	0.0	-54.74	285.95	3.40	-51.34
[NH3+][C@@H]1CCC[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703285	0	39	0.0	-66.51	305.52	2.95	-63.56
[NH3+][C@@H]1CCC[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703285	1	39	0.0	-66.51	305.56	2.95	-63.56
C[C@@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC[NH2+]1	REAL250004703286	0	39	0.0	-59.45	305.96	4.00	-55.45
C[C@@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC[NH2+]1	REAL250004703286	1	39	0.0	-59.53	306.01	4.01	-55.52
C[C@@H]1C[NH2+]C[C@H]1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703287	0	39	0.0	-54.75	308.35	3.88	-50.87
C[C@@H]1C[NH2+]C[C@H]1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703287	1	39	0.0	-54.73	308.40	3.88	-50.85
C=CCCCC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703288	0	39	0.0	-53.40	319.41	3.39	-50.01
CC(C)(C[NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703289	0	38	0.0	-65.66	292.02	2.53	-63.13
CC(C)(C[NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703289	1	38	0.0	-65.65	292.06	2.53	-63.12
CCC(C)CC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703291	0	41	0.0	-58.75	315.83	3.52	-55.23
CC(C)(C)C([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703292	0	41	0.0	-54.55	311.23	3.18	-51.37
CC(C)(C)C([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703292	1	41	0.0	-54.58	311.27	3.19	-51.39
CCC[C@@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703293	0	38	0.0	-50.69	302.65	2.93	-47.76
CCC[C@@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703293	1	38	0.0	-50.73	302.69	2.94	-47.79
O=C(C[C@H]1CCC[NH2+]1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703294	0	36	0.0	-48.25	287.20	3.47	-44.78
O=C(C[C@H]1CCC[NH2+]1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703294	1	36	0.0	-48.27	287.24	3.47	-44.80
CCC[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703295	0	38	0.0	-56.69	301.66	2.92	-53.77
CCC[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703295	1	38	0.0	-56.72	301.70	2.92	-53.80
[NH3+]C1CC2CC(C(=O)NC3=CC=CC=C3C3=N[N-]N=N3)CC12	REAL250004703296	0	40	0.0	-64.92	307.77	3.59	-61.33
[NH3+]C1CC2CC(C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)CC12	REAL250004703296	1	40	0.0	-64.91	307.81	3.60	-61.31
O=C(C[C@@H]1CCCC[NH2+]1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703297	0	39	0.0	-50.17	304.60	4.32	-45.85
O=C(C[C@@H]1CCCC[NH2+]1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703297	1	39	0.0	-50.10	304.64	4.32	-45.78
[NH3+][C@@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)[C@H]2C[C@H]21	REAL250004703298	0	37	0.0	-59.64	297.85	3.00	-56.64
[NH3+][C@@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)[C@H]2C[C@H]21	REAL250004703298	1	37	0.0	-59.63	297.90	3.02	-56.61
C=CCCC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703299	0	36	0.0	-56.33	296.91	2.59	-53.74
CCCC[C@@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703300	0	41	0.0	-52.55	323.15	3.70	-48.85
CCCC[C@@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703300	1	41	0.0	-52.62	323.20	3.70	-48.92
CCCC[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703301	0	41	0.0	-52.57	323.13	3.70	-48.87
CCCC[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703301	1	41	0.0	-52.63	323.18	3.70	-48.93
CC[C@@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703302	0	35	0.0	-49.99	281.15	2.16	-47.83
CC[C@@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703302	1	35	0.0	-49.99	281.19	2.17	-47.82
CC[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703303	0	35	0.0	-55.89	280.16	2.16	-53.73
CC[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703303	1	35	0.0	-55.91	280.20	2.16	-53.75
[NH3+]CC1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CO1	REAL250004703304	0	37	0.0	-64.90	299.81	0.67	-64.23
[NH3+]CC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CO1	REAL250004703304	1	37	0.0	-64.94	299.86	0.67	-64.27
CC(C)C[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703305	0	41	0.0	-53.21	318.03	3.23	-49.98
CC(C)C[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703305	1	41	0.0	-53.24	318.07	3.23	-50.01
CN1N=C(C[NH3+])C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703306	0	36	0.0	-66.01	297.70	1.41	-64.60
[NH3+][C@H]1C=CC[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703307	0	37	0.0	-53.14	294.09	2.65	-50.49
[NH3+][C@H]1C=CC[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703307	1	37	0.0	-53.18	294.14	2.65	-50.53
COC[C@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703308	1	33	0.0	-51.24	277.06	-0.42	-51.66
CC(C)C[C@@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703309	0	41	0.0	-51.64	319.53	3.26	-48.38
CC(C)C[C@@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703309	1	41	0.0	-51.66	319.58	3.27	-48.39
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC[NH2+]CCC1	REAL250004703310	0	37	0.0	-62.75	290.48	3.90	-58.85
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC[NH2+]CCC1	REAL250004703310	1	37	0.0	-65.90	289.52	3.88	-62.02
CC(C)(C)[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703311	0	41	0.0	-48.95	311.18	3.16	-45.79
CC(C)(C)[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703311	1	41	0.0	-48.97	311.23	3.17	-45.80
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1(F)CCC[NH2+]C1	REAL250004703312	0	36	0.0	-60.20	290.20	3.31	-56.89
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1(F)CCC[NH2+]C1	REAL250004703312	1	36	0.0	-60.21	290.24	3.31	-56.90
O=C(C[C@H]1CCCC[NH2+]1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703313	0	39	0.0	-50.17	304.59	4.31	-45.86
O=C(C[C@H]1CCCC[NH2+]1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703313	1	39	0.0	-50.14	304.63	4.32	-45.82
[NH3+][C@@H]1C[C@@H]2CC(C(=O)NC3=CC=CC=C3C3=N[N-]N=N3)C[C@H]12	REAL250004703314	0	40	0.0	-63.23	307.57	3.60	-59.63
[NH3+][C@@H]1C[C@@H]2CC(C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)C[C@H]12	REAL250004703314	1	40	0.0	-63.22	307.62	3.60	-59.62
NC(=O)C[C@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703315	1	33	0.0	-50.86	278.97	-2.55	-53.41
CC[C@H](C)[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703316	0	41	0.0	-51.94	314.80	3.29	-48.65
CC[C@H](C)[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703316	1	41	0.0	-51.98	314.84	3.29	-48.69
COC(=O)C[C@@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703317	1	35	0.0	-50.42	296.77	1.33	-49.09
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C2[NH2+]CCOC21	REAL250004703318	1	35	0.0	-57.63	286.64	1.64	-55.99
COC[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703319	0	36	0.0	-50.19	294.58	0.48	-49.71
COC[C@H]([NH3+])CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703319	1	36	0.0	-50.19	294.62	0.48	-49.71
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C2CCC[NH2+]C21	REAL250004703320	0	37	0.0	-59.32	293.86	3.97	-55.35
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C2CCC[NH2+]C21	REAL250004703320	1	37	0.0	-59.33	293.91	3.97	-55.36
[NH3+]C(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004703321	0	33	0.0	-58.64	270.91	2.23	-56.41
[NH3+]CC1=CN=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004703322	0	35	0.0	-75.09	297.39	1.72	-73.37
[NH3+]CC1=CN=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004703322	1	35	0.0	-75.05	297.35	1.72	-73.33
[NH3+]C1CCOC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703323	0	37	0.0	-62.65	290.43	1.38	-61.27
[NH3+]C1CCOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703323	1	37	0.0	-62.74	290.50	1.39	-61.35
CC(CC[NH3+])C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703324	0	35	0.0	-67.19	282.00	1.80	-65.39
CC(CC[NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703324	1	35	0.0	-67.19	282.05	1.80	-65.39
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C[NH2+]CC12CCC2	REAL250004703325	0	40	0.0	-59.55	308.57	4.17	-55.38
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C[NH2+]CC12CCC2	REAL250004703325	1	40	0.0	-59.56	308.59	4.19	-55.37
O=C(CC[C@H]1CCC[NH2+]1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703326	0	39	0.0	-58.07	309.95	4.34	-53.73
O=C(CC[C@H]1CCC[NH2+]1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703326	1	39	0.0	-58.03	310.00	4.34	-53.69
CCCC[C@@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703327	0	38	0.0	-57.77	306.61	2.83	-54.94
[NH3+][C@@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703330	0	36	0.0	-66.85	288.85	2.34	-64.51
[NH3+][C@@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703330	1	36	0.0	-66.85	288.89	2.34	-64.51
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC[NH2+]C1	REAL250004703331	0	31	0.0	-57.80	261.51	2.39	-55.41
[NH3+]C(CN1C=NC=N1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703332	0	35	0.0	-57.43	301.31	3.07	-54.36
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCC[NH2+]C1	REAL250004703333	0	34	0.0	-56.43	274.99	3.25	-53.18
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCC[NH2+]C1	REAL250004703333	1	34	0.0	-56.45	275.02	3.25	-53.20
C=CCC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703334	0	33	0.0	-50.46	277.91	1.80	-48.66
C[C@@H](O)[C@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703335	0	33	0.0	-56.28	270.82	-1.69	-57.97
[NH3+]C1CC2CC1CC2C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703336	0	40	0.0	-66.57	305.61	3.47	-63.10
[NH3+]C1CC2CC1CC2C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703336	1	40	0.0	-66.65	305.68	3.48	-63.17
C[C@@H](O)[C@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703337	0	33	0.0	-56.28	270.82	-1.69	-57.97
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1CCC[NH2+]C1	REAL250004703338	0	36	0.0	-57.79	285.51	3.28	-54.51
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1CCC[NH2+]C1	REAL250004703338	1	36	0.0	-57.78	285.55	3.28	-54.50
O=C(CO[C@@H]1CC[NH2+]C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703339	0	37	0.0	-61.47	303.88	2.98	-58.49
O=C(CO[C@@H]1CC[NH2+]C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703339	1	37	0.0	-62.36	302.92	2.96	-59.40
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004703340	0	40	0.0	-61.21	316.83	4.56	-56.65
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004703340	1	40	0.0	-61.21	316.87	4.56	-56.65
CC1C[NH2+]CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703341	0	39	0.0	-53.94	299.42	3.85	-50.09
CC1C[NH2+]CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703341	1	39	0.0	-53.97	299.46	3.85	-50.12
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703342	0	40	0.0	-51.90	319.07	4.79	-47.11
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703342	1	40	0.0	-51.84	319.11	4.80	-47.04
C[C@H]1[NH2+]CCC[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703344	0	39	0.0	-54.20	295.07	4.10	-50.10
C[C@H]1[NH2+]CCC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703344	1	39	0.0	-54.21	295.11	4.10	-50.11
C[C@H]1C[NH2+]C[C@@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703345	0	39	0.0	-56.67	306.15	3.88	-52.79
C[C@H]1C[NH2+]C[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703345	1	39	0.0	-56.74	306.20	3.88	-52.86
[NH3+]CCSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703346	0	33	0.0	-68.35	290.10	1.89	-66.46
[NH3+]CCSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703346	1	33	0.0	-68.37	290.14	1.89	-66.48
[NH3+][C@H](CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004703347	0	36	0.0	-49.88	288.46	3.11	-46.77
[NH3+][C@H](CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004703347	1	36	0.0	-49.91	288.50	3.12	-46.79
[NH3+][C@@H](CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004703348	0	36	0.0	-55.08	292.64	2.90	-52.18
[NH3+][C@@H](CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004703348	1	36	0.0	-55.10	292.68	2.92	-52.18
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703349	0	36	0.0	-54.54	294.74	3.69	-50.85
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703349	1	36	0.0	-54.56	294.78	3.70	-50.86
C[C@@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C[NH2+]1	REAL250004703350	0	39	0.0	-51.75	299.64	3.97	-47.78
C[C@@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C[NH2+]1	REAL250004703350	1	39	0.0	-51.77	299.69	3.97	-47.80
[NH3+]CCOCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703351	0	36	0.0	-63.72	300.33	0.71	-63.01
[NH3+]CCOCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703351	1	36	0.0	-63.76	300.37	0.71	-63.05
O=C(C[C@@H]1C[NH2+]C[C@H]1O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703352	0	37	0.0	-56.14	299.11	-0.14	-56.28
O=C(C[C@@H]1C[NH2+]C[C@H]1O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703352	1	37	0.0	-62.29	298.16	-0.16	-62.45
[NH3+]C[C@@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CO1	REAL250004703353	0	37	0.0	-64.89	300.92	0.71	-64.18
[NH3+]C[C@@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CO1	REAL250004703353	1	37	0.0	-64.95	300.97	0.71	-64.24
O=C(CO[C@H]1CC[NH2+]C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703355	0	37	0.0	-62.33	302.90	2.96	-59.37
O=C(CO[C@H]1CC[NH2+]C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703355	1	37	0.0	-62.36	302.95	2.96	-59.40
CC(C)([NH3+])C=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703356	0	36	0.0	-59.45	295.98	2.51	-56.94
CC(C)([NH3+])C=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703356	1	36	0.0	-59.43	296.02	2.52	-56.91
[NH3+][C@H]1C[C@@H](CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703357	0	39	0.0	-67.57	314.83	3.28	-64.29
[NH3+][C@H]1C[C@@H](CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703357	1	39	0.0	-67.61	314.87	3.29	-64.32
[NH3+]CC1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703358	0	36	0.0	-64.69	292.14	2.43	-62.26
[NH3+]CC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703358	1	36	0.0	-64.70	292.18	2.43	-62.27
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2(C1)CCC[NH2+]2	REAL250004703360	0	40	0.0	-57.15	309.68	4.24	-52.91
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2(C1)CCC[NH2+]2	REAL250004703360	1	40	0.0	-57.15	309.72	4.25	-52.90
CCC([NH3+])CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703361	0	38	0.0	-58.61	303.49	2.85	-55.76
CCC([NH3+])CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703361	1	38	0.0	-58.57	303.54	2.85	-55.72
[NH3+]C1(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004703362	0	36	0.0	-58.79	292.95	2.73	-56.06
[NH3+]C1(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004703362	1	36	0.0	-58.81	292.99	2.74	-56.07
CC[NH2+]CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703363	0	35	0.0	-55.54	288.99	3.25	-52.29
CC[NH2+]CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703363	1	35	0.0	-55.60	289.04	3.25	-52.35
[NH3+][C@@H]1CCC[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703364	0	39	0.0	-66.51	305.52	2.95	-63.56
[NH3+][C@@H]1CCC[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703364	1	39	0.0	-66.51	305.56	2.95	-63.56
O=C(C[C@H]1CCC[NH2+]C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703365	0	39	0.0	-62.76	304.28	4.02	-58.74
O=C(C[C@H]1CCC[NH2+]C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703365	1	39	0.0	-62.75	304.32	4.02	-58.73
CO[C@H](C)[C@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703366	0	36	0.0	-55.20	294.05	0.47	-54.73
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC[NH2+]C1	REAL250004703367	0	39	0.0	-54.87	305.08	3.81	-51.06
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC[NH2+]C1	REAL250004703367	1	39	0.0	-54.90	305.12	3.81	-51.09
[NH3+]CCC(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703368	0	32	0.0	-67.44	273.30	1.34	-66.10
[NH3+]CCC(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703368	1	32	0.0	-67.46	273.35	1.35	-66.11
CCOCCC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703369	0	39	0.0	-56.95	318.13	1.29	-55.66
C=CC[NH2+]CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703370	0	36	0.0	-55.78	301.79	3.81	-51.97
C=CC[NH2+]CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703370	1	36	0.0	-55.81	301.84	3.81	-52.00
CC(C)(C)CC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703371	0	41	0.0	-52.73	314.59	3.20	-49.53
[NH3+][C@H]1CCC[C@@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703372	0	39	0.0	-66.56	305.50	2.94	-63.62
[NH3+][C@H]1CCC[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703372	1	39	0.0	-67.66	306.51	2.97	-64.69
[NH3+]CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004703375	0	35	0.0	-80.63	298.62	1.75	-78.88
[NH3+]CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004703375	1	35	0.0	-80.62	298.66	1.76	-78.86
[NH3+]CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004703376	1	32	0.0	-79.84	281.61	0.97	-78.87
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703377	0	40	0.0	-57.90	297.54	3.59	-54.31
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703377	1	40	0.0	-57.94	297.59	3.59	-54.35
[NH3+][C@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703378	0	33	0.0	-60.91	271.29	1.69	-59.22
[NH3+][C@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703378	1	33	0.0	-60.93	271.34	1.69	-59.24
CCOCC([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703380	1	36	0.0	-51.19	298.90	0.56	-50.63
CC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC[NH2+]C1	REAL250004703381	0	39	0.0	-60.10	301.64	3.64	-56.46
CC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC[NH2+]C1	REAL250004703381	1	39	0.0	-60.13	301.70	3.64	-56.49
CC1(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC([NH3+])C1	REAL250004703382	0	36	0.0	-63.95	288.10	2.19	-61.76
CC1(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC([NH3+])C1	REAL250004703382	1	36	0.0	-63.93	288.14	2.20	-61.73
[NH3+]C1CC2(C[C@@H]2C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703383	0	37	0.0	-69.57	301.99	3.12	-66.45
[NH3+]C1CC2(C[C@@H]2C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703383	1	37	0.0	-69.56	302.04	3.12	-66.44
C[C@@H]1C[NH2+]C[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004703385	0	37	0.0	-42.15	292.87	2.55	-39.60
[NH3+]CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1	REAL250004703386	0	33	0.0	-80.66	284.67	-0.16	-80.82
[NH3+]CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1	REAL250004703386	1	33	0.0	-80.67	284.71	-0.16	-80.83
O=C(CC1CCCC[NH2+]1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703387	0	39	0.0	-45.24	304.59	4.31	-40.93
O=C(CC1CCCC[NH2+]1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703387	1	39	0.0	-45.30	304.63	4.31	-40.99
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004703388	0	40	0.0	-64.39	309.43	4.13	-60.26
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004703388	1	40	0.0	-64.41	309.47	4.14	-60.27
CC12CC(C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)(C1)[NH2+]C2	REAL250004703389	0	37	0.0	-45.58	297.73	3.60	-41.98
CCSC[C@H]([NH3+])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703390	0	36	0.0	-49.81	308.01	2.61	-47.20
[NH3+][C@@H](CC1=CN=CN1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703391	0	36	0.0	-54.25	302.37	1.73	-52.52
[NH3+][C@@H](CC1=CNC=N1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703391	1	36	0.0	-54.84	304.26	1.76	-53.08
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2(C1)CC[NH2+]C2	REAL250004703393	0	40	0.0	-62.99	316.79	4.37	-58.62
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2(C1)CC[NH2+]C2	REAL250004703393	1	40	0.0	-62.93	316.84	4.39	-58.54
[NH3+][C@@H](CF)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703394	1	29	0.0	-51.83	250.92	0.63	-51.20
CC(C[NH3+])C(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703395	0	35	0.0	-62.74	288.42	1.87	-60.87
CC(C[NH3+])C(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703395	1	35	0.0	-62.76	288.46	1.88	-60.88
[NH3+]CCC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NO1	REAL250004703396	0	35	0.0	-81.31	303.08	1.74	-79.57
[NH3+]CCC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004703396	1	35	0.0	-81.38	303.12	1.74	-79.64
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703397	0	36	0.0	-45.26	285.74	2.74	-42.52
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703397	1	36	0.0	-45.31	285.78	2.74	-42.57
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COC2=C1C[NH2+]C2	REAL250004703398	1	34	0.0	-68.54	287.97	2.87	-65.67
[NH3+]C1CCCC2C(C(=O)NC3=CC=CC=C3C3=N[N-]N=N3)C21	REAL250004703399	0	40	0.0	-69.02	314.90	3.55	-65.47
[NH3+]C1CCCC2C(C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)C21	REAL250004703399	1	40	0.0	-69.08	314.95	3.55	-65.53
CC1(C)[NH2+]CCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703400	0	39	0.0	-56.31	304.14	3.56	-52.75
CC1(C)[NH2+]CCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703400	1	39	0.0	-56.30	304.19	3.56	-52.74
[NH3+]C[C@@]1(F)C[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703401	0	36	0.0	-65.10	295.26	2.48	-62.62
[NH3+]C[C@@]1(F)C[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703401	1	36	0.0	-65.05	295.31	2.48	-62.57
[NH3+]C[C@@]1(F)C[C@@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004703402	0	36	0.0	-69.15	298.68	2.51	-66.64
[NH3+]C[C@@]1(F)C[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004703402	1	36	0.0	-69.18	298.72	2.51	-66.67
[NH3+][C@@H]1C[C@]2(C(=O)NC3=CC=CC=C3C3=N[N-]N=N3)C[C@H]12	REAL250004703403	0	34	0.0	-68.60	281.92	2.42	-66.18
[NH3+][C@@H]1C[C@]2(C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)C[C@H]12	REAL250004703403	1	34	0.0	-68.59	281.96	2.42	-66.17
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C=CC[NH2+]C1	REAL250004703404	0	34	0.0	-59.73	277.27	3.16	-56.57
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C=CC[NH2+]C1	REAL250004703404	1	34	0.0	-59.73	277.31	3.16	-56.57
[NH3+]CCN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004703405	0	36	0.0	-76.83	307.55	1.46	-75.37
[NH3+]CCN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004703405	1	36	0.0	-76.84	307.50	1.46	-75.38
CC1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C[NH2+]1	REAL250004703406	0	36	0.0	-55.81	289.04	3.21	-52.60
CC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C[NH2+]1	REAL250004703406	1	36	0.0	-55.82	289.08	3.21	-52.61
O=C(CCC1=N[N-]N=N1)N[C@]12CCC[C@H]1C[NH2+]C2	REAL250004703407	0	36	0.0	-63.26	276.07	0.59	-62.67
O=C(CCC1=NN=N[N-]1)N[C@]12CCC[C@H]1C[NH2+]C2	REAL250004703407	1	36	0.0	-63.27	276.13	0.60	-62.67
O=C(CCC1=N[N-]N=N1)NCC12C[NH2+]C(CO1)C2	REAL250004703408	0	34	0.0	-69.56	277.10	-1.40	-70.96
O=C(CCC1=NN=N[N-]1)NCC12C[NH2+]C(CO1)C2	REAL250004703408	1	34	0.0	-69.59	277.16	-1.38	-70.97
CC(C)C(C)C([NH3+])CNC(=O)CCC1=N[N-]N=N1	REAL250004703409	0	40	0.0	-67.79	302.18	0.53	-67.26
CC(C)C(C)C([NH3+])CNC(=O)CCC1=NN=N[N-]1	REAL250004703409	1	40	0.0	-67.80	302.24	0.54	-67.26
[NH3+]C1CC(NC(=O)CCC2=N[N-]N=N2)C12CCOCC2	REAL250004703410	0	40	0.0	-76.10	301.68	-0.50	-76.60
[NH3+]C1CC(NC(=O)CCC2=NN=N[N-]2)C12CCOCC2	REAL250004703410	1	40	0.0	-76.08	301.73	-0.49	-76.57
CN1C=C(C[NH3+])C(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004703411	0	32	0.0	-78.51	277.27	-0.43	-78.94
CN1C=C(C[NH3+])C(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004703411	1	32	0.0	-78.49	277.21	-0.44	-78.93
CCN(C(=O)CCC1=N[N-]N=N1)C1CC[NH2+]CC1	REAL250004703412	0	38	0.0	-62.81	289.28	2.75	-60.06
CCN(C(=O)CCC1=NN=N[N-]1)C1CC[NH2+]CC1	REAL250004703412	1	38	0.0	-62.84	289.34	2.77	-60.07
CN(CC1CCC[NH2+]C1)C(=O)CCC1=N[N-]N=N1	REAL250004703413	0	38	0.0	-68.14	291.64	2.55	-65.59
CN(CC1CCC[NH2+]C1)C(=O)CCC1=NN=N[N-]1	REAL250004703413	1	38	0.0	-68.15	291.70	2.56	-65.59
O=C(CCC1=N[N-]N=N1)NCCC1CCC[NH2+]CC1	REAL250004703415	0	41	0.0	-65.51	309.58	1.89	-63.62
O=C(CCC1=NN=N[N-]1)NCCC1CCC[NH2+]CC1	REAL250004703415	1	41	0.0	-65.50	309.64	1.91	-63.59
O=C(CCC1=N[N-]N=N1)N1CCCCC12CCC[NH2+]C2	REAL250004703416	0	42	0.0	-45.99	298.08	3.90	-42.09
O=C(CCC1=NN=N[N-]1)N1CCCCC12CCC[NH2+]C2	REAL250004703416	1	42	0.0	-46.05	298.14	3.91	-42.14
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C1CC[NH2+]CC1	REAL250004703417	0	44	0.0	-68.12	322.80	2.24	-65.88
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1CC[NH2+]CC1	REAL250004703417	1	44	0.0	-68.12	322.85	2.25	-65.87
O=C(CCC1=N[N-]N=N1)NCC1CCC[NH2+]CC1	REAL250004703418	0	38	0.0	-68.80	289.75	1.17	-67.63
O=C(CCC1=NN=N[N-]1)NCC1CCC[NH2+]CC1	REAL250004703418	1	38	0.0	-68.81	289.81	1.19	-67.62
CC1(C)CC[NH2+]CC1CNC(=O)CCC1=N[N-]N=N1	REAL250004703419	0	41	0.0	-68.84	305.14	1.26	-67.58
CC1(C)CC[NH2+]CC1CNC(=O)CCC1=NN=N[N-]1	REAL250004703419	1	41	0.0	-68.81	305.20	1.29	-67.52
CO[C@H]1C[C@@H](C[NH3+])N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703420	0	36	0.0	-67.08	290.01	-0.90	-67.98
CO[C@H]1C[C@@H](C[NH3+])N(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703420	1	36	0.0	-67.11	290.07	-0.88	-67.99
O=C(C1C[NH2+]CC12CC2)N1CCCC1C1=N[N-]N=N1	REAL250004703421	0	37	0.0	-72.64	287.87	2.28	-70.36
O=C(C1C[NH2+]CC12CC2)N1CCCC1C1=NN=N[N-]1	REAL250004703421	1	37	0.0	-72.69	287.92	2.31	-70.38
[NH3+]CCCN1C=C(C(=O)N2CCCC2C2=NN=N[N-]2)N=N1	REAL250004703422	0	38	0.0	-86.75	315.16	-0.48	-87.23
[NH3+]CCCN1C=C(C(=O)N2CCCC2C2=N[N-]N=N2)N=N1	REAL250004703422	1	38	0.0	-86.76	315.10	-0.51	-87.27
CC1[NH2+]CCCC1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703425	0	39	0.0	-70.29	290.78	2.14	-68.15
CC1[NH2+]CCCC1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703425	1	39	0.0	-70.30	290.83	2.17	-68.13
O=C(C1CC2CCC1[NH2+]C2)N1CCCC1C1=N[N-]N=N1	REAL250004703426	0	40	0.0	-70.80	291.75	2.49	-68.31
O=C(C1CC2CCC1[NH2+]C2)N1CCCC1C1=NN=N[N-]1	REAL250004703426	1	40	0.0	-70.82	291.81	2.51	-68.31
[NH3+]CC1(CC(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703427	0	36	0.0	-77.10	286.12	1.09	-76.01
[NH3+]CC1(CC(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703427	1	36	0.0	-77.14	286.17	1.12	-76.02
CC([NH3+])C1=CC=C(C(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004703428	0	39	0.0	-89.44	309.81	2.34	-87.10
CC([NH3+])C1=CC=C(C(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004703428	1	39	0.0	-89.48	309.87	2.36	-87.12
N#CCCCC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703429	0	36	0.0	-72.75	296.50	0.95	-71.80
N#CCCCC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703429	1	36	0.0	-72.74	296.55	0.97	-71.77
O=C(CC1CCC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703430	0	39	0.0	-77.60	297.42	2.53	-75.07
O=C(CC1CCC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703430	1	39	0.0	-77.57	297.47	2.56	-75.01
O=C(CC[NH2+]C1CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703431	0	36	0.0	-67.70	292.06	2.47	-65.23
O=C(CC[NH2+]C1CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703431	1	36	0.0	-67.74	292.12	2.50	-65.24
O=C(C1CC12CCC[NH2+]C2)N1CCCC1C1=N[N-]N=N1	REAL250004703432	0	40	0.0	-82.38	307.22	3.04	-79.34
O=C(C1CC12CCC[NH2+]C2)N1CCCC1C1=NN=N[N-]1	REAL250004703432	1	40	0.0	-82.38	307.28	3.05	-79.33
N#CCCCCC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703433	0	39	0.0	-80.41	318.00	1.73	-78.68
N#CCCCCC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703433	1	39	0.0	-80.47	318.05	1.76	-78.71
[NH3+][C@@H]1CCC[C@H]1CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703434	0	39	0.0	-78.67	301.51	1.53	-77.14
[NH3+][C@@H]1CCC[C@H]1CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703434	1	39	0.0	-78.67	301.57	1.56	-77.11
O=C(C#CC1CC[NH2+]CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703435	0	38	0.0	-87.00	308.98	3.22	-83.78
O=C(C#CC1CC[NH2+]CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703435	1	38	0.0	-87.01	309.04	3.25	-83.76
O=C(C1CC2C=CC1[NH2+]C2)N1CCCC1C1=N[N-]N=N1	REAL250004703436	0	38	0.0	-52.65	284.33	2.73	-49.92
O=C(C1CC2C=CC1[NH2+]C2)N1CCCC1C1=NN=N[N-]1	REAL250004703436	1	38	0.0	-52.68	284.39	2.75	-49.93
O=C(C1C[NH2+]CC2=CC=CC=C21)N1CCCC1C1=N[N-]N=N1	REAL250004703437	0	40	0.0	-76.59	314.26	3.64	-72.95
O=C(C1C[NH2+]CC2=CC=CC=C21)N1CCCC1C1=NN=N[N-]1	REAL250004703437	1	40	0.0	-76.59	314.32	3.66	-72.93
O=C(C1CCC[NH2+]CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703438	0	39	0.0	-72.72	285.81	2.17	-70.55
O=C(C1CCC[NH2+]CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703438	1	39	0.0	-72.78	285.86	2.20	-70.58
C[NH+](C)CCC(N)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703439	0	40	0.0	-70.55	309.12	0.61	-69.94
C[NH+](C)CCC(N)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703439	1	40	0.0	-70.56	309.18	0.63	-69.93
O=C(C1=CC2=C(C[NH2+]C2)S1)N1CCCC1C1=NN=N[N-]1	REAL250004703440	0	34	0.0	-86.91	285.86	1.95	-84.96
O=C(C[C@H]1CC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703441	0	36	0.0	-68.17	281.33	1.74	-66.43
O=C(C[C@H]1CC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703441	1	36	0.0	-68.15	281.39	1.75	-66.40
CC(C)C[C@H](C[NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703442	0	44	0.0	-75.41	326.78	2.47	-72.94
CC(C)C[C@H](C[NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703442	1	44	0.0	-75.40	326.84	2.50	-72.90
CN1CC[NH2+]CC1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703443	0	38	0.0	-74.10	290.18	-0.77	-74.87
CN1CC[NH2+]CC1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703443	1	38	0.0	-74.11	290.23	-0.74	-74.85
CC(C)CCC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703444	0	41	0.0	-66.58	314.71	1.73	-64.85
CC(C)CCC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703444	1	41	0.0	-66.59	314.77	1.75	-64.84
O=C(C1CCCC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703446	0	39	0.0	-83.11	291.14	2.03	-81.08
O=C(C1CCCC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703446	1	39	0.0	-83.11	291.20	2.04	-81.07
CC(C)OC[C@H]([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703447	0	39	0.0	-55.15	310.03	-0.29	-55.44
[NH3+]CCN1C=C(C(=O)N2CCCC2C2=NN=N[N-]2)N=N1	REAL250004703448	0	35	0.0	-87.92	293.66	-1.24	-89.16
[NH3+]CCN1C=C(C(=O)N2CCCC2C2=N[N-]N=N2)N=N1	REAL250004703448	1	35	0.0	-87.93	293.60	-1.27	-89.20
O=C(CC1[NH2+]CC2=CC=CC=C21)N1CCCC1C1=N[N-]N=N1	REAL250004703449	0	40	0.0	-57.13	319.31	4.09	-53.04
O=C(CC1[NH2+]CC2=CC=CC=C21)N1CCCC1C1=NN=N[N-]1	REAL250004703449	1	40	0.0	-57.11	319.37	4.12	-52.99
[NH3+]C(CC1=NNC=C1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703450	0	36	0.0	-57.91	295.33	-1.04	-58.95
[NH3+]C(CC1=NNC=C1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703450	1	36	0.0	-57.89	295.38	-1.02	-58.91
O=C(C1=CC=CC2=C1CC[NH2+]C2)N1CCCC1C1=N[N-]N=N1	REAL250004703451	0	40	0.0	-78.83	309.67	3.58	-75.25
O=C(C1=CC=CC2=C1CC[NH2+]C2)N1CCCC1C1=NN=N[N-]1	REAL250004703451	1	40	0.0	-78.86	309.73	3.59	-75.27
O=C(C[C@@H]1CCC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703452	0	39	0.0	-62.41	297.43	2.53	-59.88
O=C(C[C@@H]1CCC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703452	1	39	0.0	-62.41	297.49	2.55	-59.86
O=C([C@@H]1C[C@H]2C[NH2+]C[C@H]21)N1CCCC1C1=N[N-]N=N1	REAL250004703453	0	37	0.0	-81.96	286.78	2.15	-79.81
O=C([C@@H]1C[C@H]2C[NH2+]C[C@H]21)N1CCCC1C1=NN=N[N-]1	REAL250004703453	1	37	0.0	-81.98	286.84	2.17	-79.81
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703454	0	37	0.0	-90.83	284.76	0.19	-90.64
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703454	1	37	0.0	-90.84	284.82	0.21	-90.63
O=C(CCC1CCC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703455	0	42	0.0	-75.86	319.85	3.23	-72.63
O=C(CCC1CCC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703455	1	42	0.0	-75.90	319.91	3.26	-72.64
[NH3+][C@H]1CC[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703456	0	39	0.0	-85.41	295.07	1.16	-84.25
[NH3+][C@H]1CC[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703456	1	39	0.0	-85.45	295.13	1.18	-84.27
[NH3+]C1CC2=CC=C(C(=O)N3CCCC3C3=N[N-]N=N3)C=C2C1	REAL250004703457	0	40	0.0	-74.63	309.36	2.25	-72.38
[NH3+]C1CC2=CC=C(C(=O)N3CCCC3C3=NN=N[N-]3)C=C2C1	REAL250004703457	1	40	0.0	-74.63	309.42	2.24	-72.39
O=C(C(F)C1CC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703459	0	36	0.0	-75.02	283.53	1.77	-73.25
O=C(C(F)C1CC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703459	1	36	0.0	-75.07	283.59	1.79	-73.28
C=C(Cl)CC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703460	0	33	0.0	-60.47	283.92	0.74	-59.73
C=C(Cl)CC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703460	1	33	0.0	-60.47	283.98	0.77	-59.70
O=C(CC1(O)CCC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703461	0	40	0.0	-63.77	304.19	0.50	-63.27
O=C(CC1(O)CCC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703461	1	40	0.0	-63.79	304.25	0.52	-63.27
O=C(C=CC1CCC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703462	0	40	0.0	-77.79	313.64	3.13	-74.66
O=C(C=CC1CCC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703462	1	40	0.0	-77.79	313.70	3.16	-74.63
CC1=C(C(=O)N2CCCC2C2=N[N-]N=N2)OC(C[NH3+])=C1	REAL250004703463	0	36	0.0	-88.13	295.10	0.92	-87.21
CC1=C(C(=O)N2CCCC2C2=NN=N[N-]2)OC(C[NH3+])=C1	REAL250004703463	1	36	0.0	-88.14	295.16	0.94	-87.20
[NH3+]CC1=NC=C(C(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004703464	0	34	0.0	-76.68	281.52	-1.24	-77.92
[NH3+]CC1=NC=C(C(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004703464	1	34	0.0	-76.65	281.58	-1.22	-77.87
C[NH2+]C1CC(C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703466	0	36	0.0	-67.98	285.99	2.01	-65.97
C[NH2+]C1CC(C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703466	1	36	0.0	-67.98	286.04	2.03	-65.95
[NH3+][C@@H]1CCC[C@@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703467	0	39	0.0	-63.93	288.52	0.98	-62.95
[NH3+][C@@H]1CCC[C@@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703467	1	39	0.0	-63.92	288.57	1.01	-62.91
O=C(CC[NH2+]CC1CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703468	0	39	0.0	-69.40	313.79	3.31	-66.09
O=C(CC[NH2+]CC1CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703468	1	39	0.0	-69.37	313.84	3.34	-66.03
O=C(CCC12CC(C1)C[NH2+]2)N1CCCC1C1=N[N-]N=N1	REAL250004703469	0	40	0.0	-75.03	311.76	3.08	-71.95
O=C(CCC12CC(C1)C[NH2+]2)N1CCCC1C1=NN=N[N-]1	REAL250004703469	1	40	0.0	-74.99	311.82	3.10	-71.89
O=C(CN1CC[NH2+]CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703470	0	38	0.0	-69.48	293.16	-0.33	-69.81
O=C(CN1CC[NH2+]CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703470	1	38	0.0	-69.48	293.22	-0.31	-69.79
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703471	0	42	0.0	-83.89	308.46	2.39	-81.50
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703471	1	42	0.0	-83.88	308.51	2.41	-81.47
[NH3+]C(CC1OCCO1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703472	0	38	0.0	-62.26	299.56	-1.04	-63.30
[NH3+]C(CC1OCCO1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703472	1	38	0.0	-62.27	299.62	-1.01	-63.28
COCCC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703474	0	36	0.0	-68.95	287.81	-1.27	-70.22
COCCC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703474	1	36	0.0	-69.00	287.87	-1.25	-70.25
CC1(C)C[NH2+]CC1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703475	0	39	0.0	-72.48	293.52	2.13	-70.35
CC1(C)C[NH2+]CC1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703475	1	39	0.0	-72.47	293.58	2.15	-70.32
C[NH2+][C@@H](CC(C)C)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703477	0	41	0.0	-58.23	301.37	2.58	-55.65
C[NH2+][C@@H](CC(C)C)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703477	1	41	0.0	-58.24	301.43	2.60	-55.64
[NH3+]CC12CC(C(=O)N3CCCC3C3=N[N-]N=N3)(C1)C2	REAL250004703481	0	37	0.0	-94.67	293.63	1.40	-93.27
[NH3+]CC12CC(C(=O)N3CCCC3C3=NN=N[N-]3)(C1)C2	REAL250004703481	1	37	0.0	-94.67	293.69	1.42	-93.25
CC1(C)C([NH3+])CC1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703482	0	39	0.0	-76.44	294.82	1.21	-75.23
CC1(C)C([NH3+])CC1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703482	1	39	0.0	-76.44	294.88	1.24	-75.20
[NH3+][C@H]1CC[C@@H](C(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703483	0	39	0.0	-57.87	288.52	1.01	-56.86
[NH3+][C@H]1CC[C@@H](C(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703483	1	39	0.0	-57.90	288.58	1.04	-56.86
[NH3+]C[C@@H]1[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1(F)F	REAL250004703484	0	33	0.0	-70.81	275.62	0.53	-70.28
[NH3+]C[C@@H]1[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1(F)F	REAL250004703484	1	33	0.0	-70.81	275.68	0.55	-70.26
O=C(N1CCCC1C1=N[N-]N=N1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004703485	0	40	0.0	-66.05	292.93	2.32	-63.73
O=C(N1CCCC1C1=NN=N[N-]1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004703485	1	40	0.0	-66.05	292.99	2.35	-63.70
[NH3+]C(CC1CC1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703487	0	36	0.0	-59.30	284.81	1.19	-58.11
[NH3+]C(CC1CC1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703487	1	36	0.0	-59.27	284.86	1.22	-58.05
[NH3+]CCCN1C=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004703488	0	39	0.0	-92.36	319.57	0.99	-91.37
[NH3+]CCCN1C=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004703488	1	39	0.0	-92.37	319.52	0.96	-91.41
O=C(C1[C@@H]2C[NH2+]CC[C@H]12)N1CCCC1C1=N[N-]N=N1	REAL250004703489	0	37	0.0	-64.78	272.21	2.52	-62.26
O=C(C1[C@@H]2C[NH2+]CC[C@H]12)N1CCCC1C1=NN=N[N-]1	REAL250004703489	1	37	0.0	-64.81	272.26	2.55	-62.26
[NH3+]C1CC(CC(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703490	0	36	0.0	-71.07	285.11	1.05	-70.02
[NH3+]C1CC(CC(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703490	1	36	0.0	-71.10	285.16	1.07	-70.03
C[NH2+]CCCCC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703492	0	38	0.0	-75.02	303.49	2.48	-72.54
C[NH2+]CCCCC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703492	1	38	0.0	-75.05	303.54	2.51	-72.54
CSCC[C@@H]([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703493	0	36	0.0	-62.65	298.05	0.86	-61.79
CSCC[C@@H]([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703493	1	36	0.0	-62.67	298.11	0.88	-61.79
C[NH2+]CC(O)C(C)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703494	0	39	0.0	-75.84	302.15	-0.24	-76.08
C[NH2+]CC(O)C(C)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703494	1	39	0.0	-75.85	302.21	-0.22	-76.07
CC([NH3+])C1=NC(C(=O)N2CCCC2C2=N[N-]N=N2)=CS1	REAL250004703495	1	35	0.0	-87.51	299.64	0.18	-87.33
CC([NH3+])C1=NC(C(=O)N2CCCC2C2=NN=N[N-]2)=CS1	REAL250004703495	1	35	0.0	-87.51	299.69	0.21	-87.30
O=C(C1=CCC[NH2+]CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703496	0	37	0.0	-78.07	288.14	2.32	-75.75
O=C(C1=CCC[NH2+]CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703496	1	37	0.0	-78.04	288.20	2.34	-75.70
O=C([C@H]1C[C@H]2CC[C@@H]1[NH2+]2)N1CCCC1C1=N[N-]N=N1	REAL250004703499	0	37	0.0	-72.86	278.70	1.89	-70.97
O=C([C@H]1C[C@H]2CC[C@@H]1[NH2+]2)N1CCCC1C1=NN=N[N-]1	REAL250004703499	1	37	0.0	-72.90	278.76	1.91	-70.99
[NH3+]CCCSCCC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703500	0	39	0.0	-80.87	326.39	1.99	-78.88
[NH3+]CCCSCCC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703500	1	39	0.0	-80.84	326.45	2.01	-78.83
CSCC[C@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703501	0	39	0.0	-63.10	319.00	1.92	-61.18
CSCC[C@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703501	1	39	0.0	-63.13	319.06	1.94	-61.19
[NH3+][C@@H]1CCC[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703502	0	39	0.0	-77.34	295.06	1.15	-76.19
[NH3+][C@@H]1CCC[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703502	1	39	0.0	-77.36	295.12	1.17	-76.19
C[C@@H]1C[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)CC[NH2+]1	REAL250004703503	0	39	0.0	-74.81	295.44	2.24	-72.57
C[C@@H]1C[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)CC[NH2+]1	REAL250004703503	1	39	0.0	-74.81	295.49	2.26	-72.55
C[C@@H]1C[NH2+]C[C@H]1CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703505	0	39	0.0	-68.25	302.26	2.43	-65.82
C[C@@H]1C[NH2+]C[C@H]1CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703505	1	39	0.0	-68.22	302.32	2.46	-65.76
O=C(C1=CC=C2CC[NH2+]CC2=N1)N1CCCC1C1=N[N-]N=N1	REAL250004703506	0	39	0.0	-90.23	309.68	2.76	-87.47
O=C(C1=CC=C2CC[NH2+]CC2=N1)N1CCCC1C1=NN=N[N-]1	REAL250004703506	1	39	0.0	-90.23	309.74	2.78	-87.45
C=CCCCC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703509	0	39	0.0	-66.32	309.95	1.77	-64.55
C=CCCCC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703509	1	39	0.0	-66.35	310.01	1.80	-64.55
CC(C)(C[NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703510	0	38	0.0	-78.65	285.14	1.05	-77.60
CC(C)(C[NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703510	1	38	0.0	-78.67	285.19	1.08	-77.59
CCC(C)CC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703513	0	41	0.0	-69.36	301.45	1.39	-67.97
CCC(C)CC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703513	1	41	0.0	-69.32	301.50	1.40	-67.92
CC(C)(C)C([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703514	0	41	0.0	-59.11	304.41	1.68	-57.43
CC(C)(C)C([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703514	1	41	0.0	-59.12	304.46	1.71	-57.41
[NH3+]C(CC(=O)N1CCCC1C1=N[N-]N=N1)C1CCOCC1	REAL250004703515	0	43	0.0	-65.91	323.94	0.66	-65.25
[NH3+]C(CC(=O)N1CCCC1C1=NN=N[N-]1)C1CCOCC1	REAL250004703515	1	43	0.0	-65.94	323.99	0.68	-65.26
CCC[C@@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703516	0	38	0.0	-52.64	295.76	1.45	-51.19
CCC[C@@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703516	1	38	0.0	-52.71	295.82	1.48	-51.23
[NH3+]C(CC(=O)N1CCCC1C1=N[N-]N=N1)C1CCCCC1	REAL250004703517	0	45	0.0	-52.73	332.54	3.07	-49.66
[NH3+]C(CC(=O)N1CCCC1C1=NN=N[N-]1)C1CCCCC1	REAL250004703517	1	45	0.0	-52.74	332.60	3.10	-49.64
O=C(C[C@H]1CCC[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703518	0	36	0.0	-49.61	281.33	2.15	-47.46
O=C(C[C@H]1CCC[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703518	1	36	0.0	-49.62	281.38	2.17	-47.45
CCC[C@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703519	0	38	0.0	-61.24	295.76	1.46	-59.78
CCC[C@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703519	1	38	0.0	-61.26	295.82	1.48	-59.78
[NH3+]C1CC2CC(C(=O)N3CCCC3C3=N[N-]N=N3)CC12	REAL250004703520	0	40	0.0	-71.49	303.30	1.69	-69.80
[NH3+]C1CC2CC(C(=O)N3CCCC3C3=NN=N[N-]3)CC12	REAL250004703520	1	40	0.0	-71.53	303.36	1.72	-69.81
O=C(C[C@@H]1CCCC[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703521	0	39	0.0	-48.50	297.77	2.84	-45.66
O=C(C[C@@H]1CCCC[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703521	1	39	0.0	-48.53	297.83	2.85	-45.68
[NH3+][C@@H]1C[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)[C@H]2C[C@H]21	REAL250004703522	0	37	0.0	-86.81	292.61	1.47	-85.34
[NH3+][C@@H]1C[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)[C@H]2C[C@H]21	REAL250004703522	1	37	0.0	-86.86	292.67	1.49	-85.37
[NH3+]C1CCC2(CC2C(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703523	0	43	0.0	-74.05	327.93	2.67	-71.38
[NH3+]C1CCC2(CC2C(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703523	1	43	0.0	-74.10	327.99	2.68	-71.42
C=CCCC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703524	0	36	0.0	-67.25	288.45	0.99	-66.26
C=CCCC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703524	1	36	0.0	-67.21	288.51	1.02	-66.19
[NH3+]C(CC1=NC=CS1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703525	0	35	0.0	-58.25	298.28	-0.23	-58.48
[NH3+]C(CC1=NC=CS1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703525	1	35	0.0	-58.28	298.33	-0.21	-58.49
CCCC[C@@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703526	0	41	0.0	-53.04	317.27	2.24	-50.80
CCCC[C@@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703526	1	41	0.0	-53.09	317.32	2.26	-50.83
COC(=O)CC[C@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703527	0	41	0.0	-58.58	329.74	1.50	-57.08
COC(=O)CC[C@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703527	1	41	0.0	-58.61	329.80	1.52	-57.09
[NH3+]CC1=CC=C(C(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004703528	0	33	0.0	-90.72	283.50	0.79	-89.93
[NH3+]CC1=CC=C(C(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004703528	1	33	0.0	-90.75	283.56	0.80	-89.95
CCCC[C@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703529	0	41	0.0	-53.04	317.27	2.24	-50.80
CCCC[C@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703529	1	41	0.0	-53.03	317.33	2.26	-50.77
N#CC(C(=O)N1CCCC1C1=N[N-]N=N1)C1CC[NH2+]CC1	REAL250004703530	0	40	0.0	-65.43	311.58	2.37	-63.06
N#CC(C(=O)N1CCCC1C1=NN=N[N-]1)C1CC[NH2+]CC1	REAL250004703530	1	40	0.0	-65.47	311.64	2.40	-63.07
[NH3+]CC1CC(C(=O)N2CCCC2C2=N[N-]N=N2)CO1	REAL250004703532	0	37	0.0	-77.27	288.33	-0.98	-78.25
[NH3+]CC1CC(C(=O)N2CCCC2C2=NN=N[N-]2)CO1	REAL250004703532	1	37	0.0	-77.26	288.38	-0.96	-78.22
CC(C)C[C@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703533	0	41	0.0	-61.85	312.92	1.97	-59.88
CC(C)C[C@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703533	1	41	0.0	-61.80	312.98	1.99	-59.81
CN1N=C(C[NH3+])C=C1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703534	0	36	0.0	-80.43	291.55	-0.62	-81.05
CN1N=C(C[NH3+])C=C1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703534	1	36	0.0	-80.44	291.61	-0.60	-81.04
[NH3+]CC1=NC(CC(=O)N2CCCC2C2=N[N-]N=N2)=CS1	REAL250004703535	0	35	0.0	-68.48	304.11	-0.08	-68.56
[NH3+]CC1=NC(CC(=O)N2CCCC2C2=NN=N[N-]2)=CS1	REAL250004703535	1	35	0.0	-68.49	304.16	-0.05	-68.54
[NH3+][C@H]1C=CC[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703536	0	37	0.0	-57.96	286.53	1.14	-56.82
[NH3+][C@H]1C=CC[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703536	1	37	0.0	-57.95	286.59	1.15	-56.80
[NH3+]CC1=NC=C(C(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004703537	1	32	0.0	-89.54	277.93	-1.25	-90.79
[NH3+]CC1=NC=C(C(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004703537	1	32	0.0	-89.53	277.99	-1.22	-90.75
CC(C)C[C@@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703538	0	41	0.0	-61.77	312.92	1.97	-59.80
CC(C)C[C@@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703538	1	41	0.0	-61.78	312.98	1.99	-59.79
CC1=C(C(=O)N2CCCC2C2=N[N-]N=N2)N=C(C[NH3+])S1	REAL250004703539	1	35	0.0	-87.69	297.05	0.32	-87.37
CC1=C(C(=O)N2CCCC2C2=NN=N[N-]2)N=C(C[NH3+])S1	REAL250004703539	1	35	0.0	-87.65	297.10	0.35	-87.30
O=C(C1=C2C[NH2+]CCN2N=C1)N1CCCC1C1=N[N-]N=N1	REAL250004703540	1	37	0.0	-75.31	293.68	0.60	-74.71
O=C(C1=C2C[NH2+]CCN2N=C1)N1CCCC1C1=NN=N[N-]1	REAL250004703540	1	37	0.0	-75.32	293.74	0.62	-74.70
O=C(C1=CC[NH2+]CCC1)N1CCCC1C1=N[N-]N=N1	REAL250004703541	0	37	0.0	-76.21	289.38	2.27	-73.94
O=C(C1=CC[NH2+]CCC1)N1CCCC1C1=NN=N[N-]1	REAL250004703541	1	37	0.0	-76.23	289.44	2.28	-73.95
CC(C)(C)[C@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703542	0	41	0.0	-50.02	304.33	1.69	-48.33
CC(C)(C)[C@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703542	1	41	0.0	-49.99	304.38	1.72	-48.27
COC(=O)C[C@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703543	0	38	0.0	-65.65	307.42	0.74	-64.91
COC(=O)C[C@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703543	1	38	0.0	-65.67	307.47	0.76	-64.91
O=C(N1CCCC1C1=N[N-]N=N1)C1(F)CCC[NH2+]C1	REAL250004703544	0	36	0.0	-79.63	278.20	1.54	-78.09
O=C(N1CCCC1C1=NN=N[N-]1)C1(F)CCC[NH2+]C1	REAL250004703544	1	36	0.0	-79.69	278.26	1.56	-78.13
O=C(C[C@H]1CCCC[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703545	0	39	0.0	-56.70	297.73	2.83	-53.87
O=C(C[C@H]1CCCC[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703545	1	39	0.0	-56.68	297.79	2.86	-53.82
[NH3+][C@@H]1C[C@@H]2CC(C(=O)N3CCCC3C3=N[N-]N=N3)C[C@H]12	REAL250004703546	0	40	0.0	-77.89	296.95	1.90	-75.99
[NH3+][C@@H]1C[C@@H]2CC(C(=O)N3CCCC3C3=NN=N[N-]3)C[C@H]12	REAL250004703546	1	40	0.0	-77.88	297.01	1.93	-75.95
[NH3+]CC(CC1CCCC1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703547	0	45	0.0	-74.35	337.97	2.74	-71.61
[NH3+]CC(CC1CCCC1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703547	1	45	0.0	-74.32	338.03	2.77	-71.55
[NH3+]CCCCSCC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703548	0	39	0.0	-85.95	326.27	1.98	-83.97
[NH3+]CCCCSCC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703548	1	39	0.0	-85.94	326.33	2.00	-83.94
CC1(C)C[NH2+]C(CC(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703549	0	42	0.0	-49.63	321.39	3.16	-46.47
CC1(C)C[NH2+]C(CC(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703549	1	42	0.0	-49.58	321.45	3.19	-46.39
NC(=O)C[C@H]([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703550	1	33	0.0	-56.82	268.77	-4.20	-61.02
NC(=O)C[C@H]([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703550	1	33	0.0	-56.85	268.83	-4.17	-61.02
CC[C@H](C)[C@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703551	0	41	0.0	-61.15	308.93	1.83	-59.32
CC[C@H](C)[C@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703551	1	41	0.0	-61.18	308.99	1.85	-59.33
O=C(CC[C@@H]1CCCC[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703552	0	42	0.0	-75.73	319.94	3.50	-72.23
O=C(CC[C@@H]1CCCC[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703552	1	42	0.0	-75.69	320.00	3.52	-72.17
[NH3+]CCC1=CC=C(C(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004703553	0	39	0.0	-90.90	313.62	2.41	-88.49
[NH3+]CCC1=CC=C(C(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004703553	1	39	0.0	-90.91	313.68	2.42	-88.49
COC(=O)CC[C@@H]([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703554	0	38	0.0	-68.97	308.78	0.44	-68.53
COC(=O)CC[C@@H]([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703554	1	38	0.0	-69.06	308.84	0.46	-68.60
COC(=O)C[C@@H]([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703555	0	35	0.0	-55.82	286.48	-0.31	-56.13
COC(=O)C[C@@H]([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703555	1	35	0.0	-55.81	286.53	-0.29	-56.10
[NH3+]C1(CCC(=O)N2CCCC2C2=N[N-]N=N2)CCCC1	REAL250004703556	0	42	0.0	-76.27	317.49	2.28	-73.99
[NH3+]C1(CCC(=O)N2CCCC2C2=NN=N[N-]2)CCCC1	REAL250004703556	1	42	0.0	-76.33	317.55	2.29	-74.04
O=C(C1C2[NH2+]CCOC21)N1CCCC1C1=N[N-]N=N1	REAL250004703557	1	35	0.0	-58.05	267.58	0.39	-57.66
O=C(C1C2[NH2+]CCOC21)N1CCCC1C1=NN=N[N-]1	REAL250004703557	1	35	0.0	-58.02	267.64	0.41	-57.61
COC[C@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703558	0	36	0.0	-52.36	288.72	-0.98	-53.34
COC[C@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703558	1	36	0.0	-52.40	288.78	-0.96	-53.36
O=C(C1C2CCC[NH2+]C21)N1CCCC1C1=N[N-]N=N1	REAL250004703559	0	37	0.0	-50.44	268.32	2.57	-47.87
O=C(C1C2CCC[NH2+]C21)N1CCCC1C1=NN=N[N-]1	REAL250004703559	1	37	0.0	-50.44	268.34	2.58	-47.86
COC(=O)C[C@@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703560	0	38	0.0	-57.48	307.42	0.74	-56.74
COC(=O)C[C@@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703560	1	38	0.0	-57.48	307.48	0.76	-56.72
CC1(C)CC[NH2+]CC1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703561	0	42	0.0	-69.79	303.40	2.35	-67.44
CC1(C)CC[NH2+]CC1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703561	1	42	0.0	-69.78	303.46	2.38	-67.40
[NH3+]CC1=CN=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004703562	0	35	0.0	-96.99	286.48	-0.20	-97.19
[NH3+]CC1=CN=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004703562	1	35	0.0	-96.99	286.42	-0.22	-97.21
[NH3+]C(CC(F)(F)F)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703563	0	32	0.0	-59.57	270.10	0.14	-59.43
[NH3+]C(CC(F)(F)F)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703563	1	32	0.0	-59.59	270.15	0.17	-59.42
CC1=C(C(=O)N2CCCC2C2=N[N-]N=N2)SC(C[NH3+])=N1	REAL250004703564	1	35	0.0	-87.62	295.86	-0.51	-88.13
CC1=C(C(=O)N2CCCC2C2=NN=N[N-]2)SC(C[NH3+])=N1	REAL250004703564	1	35	0.0	-87.64	295.92	-0.50	-88.14
[NH3+]CC(C(=O)N1CCCC1C1=N[N-]N=N1)C1CCOC1	REAL250004703565	0	40	0.0	-61.06	300.80	-0.69	-61.75
[NH3+]CC(C(=O)N1CCCC1C1=NN=N[N-]1)C1CCOC1	REAL250004703565	1	40	0.0	-61.03	300.86	-0.67	-61.70
O=C(CC[C@H]1CCCC[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703566	0	42	0.0	-75.68	319.96	3.49	-72.19
O=C(CC[C@H]1CCCC[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703566	1	42	0.0	-75.71	320.01	3.51	-72.20
O=C(C(F)C1CCC[NH2+]CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703567	0	42	0.0	-84.93	315.84	2.80	-82.13
O=C(C(F)C1CCC[NH2+]CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703567	1	42	0.0	-84.90	315.90	2.83	-82.07
[NH3+]CC(CC(=O)N1CCCC1C1=N[N-]N=N1)C1CCC1	REAL250004703568	0	42	0.0	-66.09	317.67	2.49	-63.60
[NH3+]CC(CC(=O)N1CCCC1C1=NN=N[N-]1)C1CCC1	REAL250004703568	1	42	0.0	-66.14	317.72	2.51	-63.63
O=C([C@@H]1C[NH2+]C[C@H]1C(F)F)N1CCCC1C1=N[N-]N=N1	REAL250004703569	0	36	0.0	-75.56	293.03	1.80	-73.76
O=C([C@@H]1C[NH2+]C[C@H]1C(F)F)N1CCCC1C1=NN=N[N-]1	REAL250004703569	1	36	0.0	-75.56	293.09	1.82	-73.74
[NH3+]C1CCOC(C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703570	0	37	0.0	-86.65	287.60	0.05	-86.60
[NH3+]C1CCOC(C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703570	1	37	0.0	-86.61	287.66	0.08	-86.53
O=C(C1=C2C[NH2+]CCN2C=N1)N1CCCC1C1=NN=N[N-]1	REAL250004703571	0	37	0.0	-76.40	294.50	2.95	-73.45
O=C(C1=C2C[NH2+]CCN2C=N1)N1CCCC1C1=N[N-]N=N1	REAL250004703571	1	37	0.0	-76.48	294.44	2.92	-73.56
[NH3+]C(CC1CCCCO1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703572	0	43	0.0	-62.51	328.28	0.81	-61.70
[NH3+]C(CC1CCCCO1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703572	1	43	0.0	-62.46	328.33	0.84	-61.62
[NH3+][C@H](CC1=CC=CC=N1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703573	0	38	0.0	-53.58	305.46	1.52	-52.06
[NH3+][C@H](CC1=CC=CC=N1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703573	1	38	0.0	-53.59	305.52	1.55	-52.04
O=C(C1C[NH2+]CC12CCC2)N1CCCC1C1=N[N-]N=N1	REAL250004703574	0	40	0.0	-61.72	299.79	2.38	-59.34
O=C(C1C[NH2+]CC12CCC2)N1CCCC1C1=NN=N[N-]1	REAL250004703574	1	40	0.0	-61.69	299.85	2.40	-59.29
O=C(CC[C@H]1CCC[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703575	0	39	0.0	-75.93	304.09	2.87	-73.06
O=C(CC[C@H]1CCC[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703575	1	39	0.0	-75.92	304.15	2.90	-73.02
[NH3+]C1(CCC(=O)N2CCCC2C2=N[N-]N=N2)CCOCC1	REAL250004703576	0	43	0.0	-86.93	320.55	0.24	-86.69
[NH3+]C1(CCC(=O)N2CCCC2C2=NN=N[N-]2)CCOCC1	REAL250004703576	1	43	0.0	-86.90	320.61	0.27	-86.63
[NH3+][C@H]1CC[C@H](OCC(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703577	0	43	0.0	-89.14	334.68	1.94	-87.20
[NH3+][C@H]1CC[C@H](OCC(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703577	1	43	0.0	-89.10	334.74	1.96	-87.14
CCCC[C@@H]([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703578	0	38	0.0	-60.12	296.32	1.18	-58.94
CCCC[C@@H]([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703578	1	38	0.0	-60.15	296.37	1.20	-58.95
[NH3+][C@@H](CC1=CC=NC=C1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703579	0	38	0.0	-62.23	307.66	0.87	-61.36
[NH3+][C@@H](CC1=CC=NC=C1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703579	1	38	0.0	-62.27	307.72	0.90	-61.37
[NH3+]C(CC1CC=CCC1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703580	0	43	0.0	-65.79	326.88	2.76	-63.03
[NH3+]C(CC1CC=CCC1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703580	1	43	0.0	-65.80	326.94	2.79	-63.01
[NH3+]C1(CCC(=O)N2CCCC2C2=N[N-]N=N2)CCOC1	REAL250004703581	0	40	0.0	-76.00	310.76	-0.24	-76.24
[NH3+]C1(CCC(=O)N2CCCC2C2=NN=N[N-]2)CCOC1	REAL250004703581	1	40	0.0	-76.04	310.82	-0.21	-76.25
C[C@@]1(CCC(=O)N2CCCC2C2=N[N-]N=N2)CCC[NH2+]1	REAL250004703582	0	42	0.0	-66.92	318.74	3.00	-63.92
C[C@@]1(CCC(=O)N2CCCC2C2=NN=N[N-]2)CCC[NH2+]1	REAL250004703582	1	42	0.0	-66.94	318.79	3.03	-63.91
[NH3+][C@@H]1CC[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703585	0	36	0.0	-76.33	277.12	0.65	-75.68
[NH3+][C@@H]1CC[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703585	1	36	0.0	-76.31	277.17	0.68	-75.63
[NH3+][C@@H](CC1CCCCC1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703586	0	45	0.0	-59.65	333.68	2.82	-56.83
[NH3+][C@@H](CC1CCCCC1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703586	1	45	0.0	-59.68	333.73	2.85	-56.83
[NH3+]C(CN1C=NC=N1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703587	0	35	0.0	-58.14	287.89	1.72	-56.42
[NH3+]C(CN1C=NC=N1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703587	1	35	0.0	-58.10	287.83	1.69	-56.41
O=C(C1C[NH2+]CC2=CNN=C21)N1CCCC1C1=N[N-]N=N1	REAL250004703588	0	37	0.0	-73.60	296.55	0.18	-73.42
O=C(C1C[NH2+]CC2=CNN=C21)N1CCCC1C1=NN=N[N-]1	REAL250004703588	1	37	0.0	-73.58	296.61	0.20	-73.38
[NH3+]C1CC2CC1CC2C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703589	0	40	0.0	-76.19	297.07	1.62	-74.57
[NH3+]C1CC2CC1CC2C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703589	1	40	0.0	-76.16	297.13	1.64	-74.52
[NH3+]C(CC(=O)N1CCCC1C1=N[N-]N=N1)CC1CCCC1	REAL250004703590	0	45	0.0	-53.72	338.21	3.27	-50.45
[NH3+]C(CC(=O)N1CCCC1C1=NN=N[N-]1)CC1CCCC1	REAL250004703590	1	45	0.0	-53.76	338.26	3.30	-50.46
O=C([C@H]1CCC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703591	0	36	0.0	-71.37	274.45	1.48	-69.89
O=C([C@H]1CCC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703591	1	36	0.0	-71.40	274.50	1.51	-69.89
O=C(CO[C@@H]1CC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703592	0	37	0.0	-77.97	297.17	1.61	-76.36
O=C(CO[C@@H]1CC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703592	1	37	0.0	-77.97	297.23	1.63	-76.34
O=C([C@@H]1C[NH2+]C[C@H]1C1CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703593	0	40	0.0	-77.29	306.29	2.84	-74.45
O=C([C@@H]1C[NH2+]C[C@H]1C1CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703593	1	40	0.0	-77.30	306.35	2.86	-74.44
COC1C[NH2+]CCC1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703594	0	40	0.0	-78.50	305.79	1.42	-77.08
COC1C[NH2+]CCC1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703594	1	40	0.0	-78.49	305.85	1.45	-77.04
O=C(C1=C2C[NH2+]CCN2C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004703595	0	38	0.0	-78.13	300.29	2.53	-75.60
O=C(C1=C2C[NH2+]CCN2C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004703595	1	38	0.0	-78.19	300.35	2.54	-75.65
O=C(CC1CC2(CCC2)C[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703596	0	43	0.0	-56.71	328.45	3.87	-52.84
O=C(CC1CC2(CCC2)C[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703596	1	43	0.0	-56.73	328.50	3.89	-52.84
[NH3+][C@H](CC(=O)N1CCCC1C1=N[N-]N=N1)C1CCCCC1	REAL250004703597	0	45	0.0	-60.16	329.64	3.18	-56.98
[NH3+][C@H](CC(=O)N1CCCC1C1=NN=N[N-]1)C1CCCCC1	REAL250004703597	1	45	0.0	-60.20	329.69	3.19	-57.01
CC1C[NH2+]CC(C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703598	0	39	0.0	-73.40	289.91	2.16	-71.24
CC1C[NH2+]CC(C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703598	1	39	0.0	-73.38	289.97	2.18	-71.20
[NH3+][C@H]1CC[C@@H](CC(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703599	0	42	0.0	-88.20	311.01	1.95	-86.25
[NH3+][C@H]1CC[C@@H](CC(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703599	1	42	0.0	-88.23	311.07	1.97	-86.26
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703600	0	40	0.0	-57.33	313.24	3.34	-53.99
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703600	1	40	0.0	-57.34	313.30	3.36	-53.98
[NH3+]C(CC1CCOC1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703602	0	40	0.0	-67.91	304.35	-0.04	-67.95
[NH3+]C(CC1CCOC1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703602	1	40	0.0	-67.89	304.41	-0.02	-67.91
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703603	1	39	0.0	-66.31	316.50	0.74	-65.57
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703603	1	39	0.0	-66.36	316.56	0.77	-65.59
C[C@H]1[NH2+]CCC[C@H]1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703604	0	39	0.0	-52.42	284.66	2.31	-50.11
C[C@H]1[NH2+]CCC[C@H]1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703604	1	39	0.0	-52.38	284.72	2.34	-50.04
[NH3+]C1(CC(=O)N2CCCC2C2=N[N-]N=N2)CCSC1	REAL250004703605	0	37	0.0	-54.35	294.65	1.46	-52.89
[NH3+]C1(CC(=O)N2CCCC2C2=NN=N[N-]2)CCSC1	REAL250004703605	1	37	0.0	-54.33	294.71	1.49	-52.84
C[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703606	0	39	0.0	-77.38	295.25	2.10	-75.28
C[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703606	1	39	0.0	-77.42	295.31	2.12	-75.30
[NH3+]CCSCC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703607	0	33	0.0	-83.75	283.28	0.41	-83.34
[NH3+]CCSCC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703607	1	33	0.0	-83.74	283.33	0.44	-83.30
[NH3+][C@H](CC(=O)N1CCCC1C1=N[N-]N=N1)C1CC1	REAL250004703608	0	36	0.0	-59.45	281.57	1.64	-57.81
[NH3+][C@H](CC(=O)N1CCCC1C1=NN=N[N-]1)C1CC1	REAL250004703608	1	36	0.0	-59.48	281.63	1.65	-57.83
[NH3+][C@@H](CC(=O)N1CCCC1C1=N[N-]N=N1)C1CC1	REAL250004703609	0	36	0.0	-60.32	285.77	1.43	-58.89
[NH3+][C@@H](CC(=O)N1CCCC1C1=NN=N[N-]1)C1CC1	REAL250004703609	1	36	0.0	-60.33	285.83	1.46	-58.87
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703610	0	36	0.0	-58.04	287.60	2.08	-55.96
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703610	1	36	0.0	-58.06	287.66	2.10	-55.96
C=C(F)C1(CC(=O)N2CCCC2C2=N[N-]N=N2)C[NH2+]C1	REAL250004703611	0	37	0.0	-69.77	296.23	1.94	-67.83
C=C(F)C1(CC(=O)N2CCCC2C2=NN=N[N-]2)C[NH2+]C1	REAL250004703611	1	37	0.0	-69.82	296.29	1.96	-67.86
O=C(C1=CC=C2C[NH2+]CCC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004703612	0	40	0.0	-90.96	311.68	3.63	-87.33
O=C(C1=CC=C2C[NH2+]CCC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004703612	1	40	0.0	-90.97	311.73	3.66	-87.31
CC1(C)[NH2+]CCC1CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703613	0	42	0.0	-72.52	315.12	2.81	-69.71
CC1(C)[NH2+]CCC1CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703613	1	42	0.0	-72.50	315.18	2.83	-69.67
C[C@@H]1CC[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)C[NH2+]1	REAL250004703614	0	39	0.0	-57.63	289.13	2.18	-55.45
C[C@@H]1CC[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)C[NH2+]1	REAL250004703614	1	39	0.0	-57.62	289.19	2.20	-55.42
O=C(C[NH2+]CCC(F)(F)F)N1CCCC1C1=NN=N[N-]1	REAL250004703615	0	35	0.0	-66.68	300.25	2.33	-64.35
[NH3+]CCOCCC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703616	0	36	0.0	-77.89	293.45	-0.78	-78.67
[NH3+]CCOCCC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703616	1	36	0.0	-77.90	293.51	-0.76	-78.66
COC(=O)CC[C@@H]([NH3+])CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703617	0	41	0.0	-58.66	329.72	1.50	-57.16
COC(=O)CC[C@@H]([NH3+])CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703617	1	41	0.0	-58.68	329.78	1.51	-57.17
[NH3+]C[C@H]1CC[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703618	0	42	0.0	-85.58	313.30	1.91	-83.67
[NH3+]C[C@H]1CC[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703618	1	42	0.0	-85.59	313.36	1.94	-83.65
O=C(C[C@@H]1C[NH2+]C[C@H]1O)N1CCCC1C1=N[N-]N=N1	REAL250004703619	0	37	0.0	-73.70	292.65	-1.59	-75.29
O=C(C[C@@H]1C[NH2+]C[C@H]1O)N1CCCC1C1=NN=N[N-]1	REAL250004703619	1	37	0.0	-73.72	292.70	-1.56	-75.28
[NH3+]C[C@@H]1C[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)CO1	REAL250004703620	0	37	0.0	-72.17	289.20	-0.95	-73.12
[NH3+]C[C@@H]1C[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)CO1	REAL250004703620	1	37	0.0	-72.14	289.26	-0.93	-73.07
O=C(CO[C@H]1CC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703622	0	37	0.0	-76.76	297.16	1.61	-75.15
O=C(CO[C@H]1CC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703622	1	37	0.0	-76.75	297.22	1.63	-75.12
CC(C)([NH3+])C=CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703623	0	36	0.0	-82.69	288.18	1.00	-81.69
CC(C)([NH3+])C=CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703623	1	36	0.0	-82.68	288.24	1.02	-81.66
[NH3+]C(CC1=CC=CS1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703624	0	36	0.0	-55.65	303.17	1.75	-53.90
[NH3+]C(CC1=CC=CS1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703624	1	36	0.0	-55.67	303.22	1.77	-53.90
[NH3+][C@H]1C[C@@H](CCC(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703625	0	39	0.0	-77.21	308.03	1.80	-75.41
[NH3+][C@H]1C[C@@H](CCC(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703625	1	39	0.0	-77.21	308.09	1.82	-75.39
O=C(C1=NOC2(CC[NH2+]C2)C1)N1CCCC1C1=N[N-]N=N1	REAL250004703626	0	38	0.0	-74.31	303.00	0.76	-73.55
O=C(C1=NOC2(CC[NH2+]C2)C1)N1CCCC1C1=NN=N[N-]1	REAL250004703626	1	38	0.0	-74.33	303.06	0.77	-73.56
[NH3+]CC1CC(C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703627	0	36	0.0	-78.93	285.75	0.93	-78.00
[NH3+]CC1CC(C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703627	1	36	0.0	-78.93	285.81	0.95	-77.98
O=C(CC1CC[NH2+]C2(CC2)C1)N1CCCC1C1=N[N-]N=N1	REAL250004703629	0	43	0.0	-68.58	329.27	3.80	-64.78
O=C(CC1CC[NH2+]C2(CC2)C1)N1CCCC1C1=NN=N[N-]1	REAL250004703629	1	43	0.0	-68.59	329.33	3.82	-64.77
O=C(C1CC2(C1)CCC[NH2+]2)N1CCCC1C1=N[N-]N=N1	REAL250004703631	0	40	0.0	-39.53	302.76	3.33	-36.20
O=C(C1CC2(C1)CCC[NH2+]2)N1CCCC1C1=NN=N[N-]1	REAL250004703631	1	40	0.0	-39.52	302.82	3.36	-36.16
CCC([NH3+])CCC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703632	0	38	0.0	-76.20	296.58	1.36	-74.84
CCC([NH3+])CCC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703632	1	38	0.0	-76.22	296.64	1.38	-74.84
[NH3+]C1(CCC(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703633	0	36	0.0	-77.95	287.06	1.27	-76.68
[NH3+]C1(CCC(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703633	1	36	0.0	-77.97	287.11	1.28	-76.69
[NH3+]CC1=CC=C(CC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004703634	0	39	0.0	-81.09	320.14	2.70	-78.39
[NH3+]CC1=CC=C(CC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004703634	1	39	0.0	-81.12	320.20	2.72	-78.40
[NH3+][C@@H]1CCC[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703635	0	39	0.0	-77.34	295.06	1.15	-76.19
[NH3+][C@@H]1CCC[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703635	1	39	0.0	-77.36	295.12	1.17	-76.19
O=C(C[C@H]1CCC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703636	0	39	0.0	-62.37	297.37	2.52	-59.85
O=C(C[C@H]1CCC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703636	1	39	0.0	-62.40	297.42	2.54	-59.86
CO[C@H](C)[C@H]([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703637	0	36	0.0	-60.03	283.67	-1.18	-61.21
CO[C@H](C)[C@H]([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703637	1	36	0.0	-60.05	283.72	-1.15	-61.20
CN1C=C(CC([NH3+])C(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004703638	0	39	0.0	-65.10	316.93	0.41	-64.69
CN1C=C(CC([NH3+])C(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004703638	1	39	0.0	-65.07	316.87	0.39	-64.68
CC1(C)C[NH2+]CC(CC(=O)N2CCCC2C2=N[N-]N=N2)O1	REAL250004703639	0	43	0.0	-84.69	326.72	2.44	-82.25
CC1(C)C[NH2+]CC(CC(=O)N2CCCC2C2=NN=N[N-]2)O1	REAL250004703639	1	43	0.0	-84.71	326.78	2.47	-82.24
CC(C(=O)N1CCCC1C1=N[N-]N=N1)C1CC[NH2+]C1	REAL250004703640	0	39	0.0	-76.29	294.08	1.95	-74.34
CC(C(=O)N1CCCC1C1=NN=N[N-]1)C1CC[NH2+]C1	REAL250004703640	1	39	0.0	-76.30	294.14	1.97	-74.33
CC1(C)[NH2+]CCC1C(F)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703641	0	42	0.0	-79.85	319.36	2.68	-77.17
CC1(C)[NH2+]CCC1C(F)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703641	1	42	0.0	-79.85	319.42	2.70	-77.15
O=C(N1CCCC1C1=N[N-]N=N1)C1(F)C[NH2+]CC12CCC2	REAL250004703642	0	40	0.0	-66.40	302.85	2.50	-63.90
O=C(N1CCCC1C1=NN=N[N-]1)C1(F)C[NH2+]CC12CCC2	REAL250004703642	1	40	0.0	-66.39	302.90	2.53	-63.86
CC1(C)CC(C([NH3+])C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703643	0	42	0.0	-60.04	316.67	2.22	-57.82
CC1(C)CC(C([NH3+])C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703643	1	42	0.0	-60.02	316.72	2.25	-57.77
[NH3+]C(C(=O)N1CCCC1C1=N[N-]N=N1)C1CC2(CCC2)C1	REAL250004703644	0	43	0.0	-69.43	323.25	2.42	-67.01
[NH3+]C(C(=O)N1CCCC1C1=NN=N[N-]1)C1CC2(CCC2)C1	REAL250004703644	1	43	0.0	-69.44	323.31	2.45	-66.99
[NH3+]CC1CC2CC1CC2C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703645	0	43	0.0	-61.16	316.56	2.27	-58.89
[NH3+]CC1CC2CC1CC2C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703645	1	43	0.0	-61.13	316.62	2.30	-58.83
CC(C)OCCC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703647	0	42	0.0	-69.39	329.94	0.45	-68.94
CC(C)OCCC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703647	1	42	0.0	-69.42	330.00	0.47	-68.95
CCOCCC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703648	0	39	0.0	-69.24	309.67	-0.31	-69.55
CCOCCC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703648	1	39	0.0	-69.30	309.72	-0.28	-69.58
[NH3+]C(CC1CCOCC1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703649	0	43	0.0	-68.68	325.55	0.45	-68.23
[NH3+]C(CC1CCOCC1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703649	1	43	0.0	-68.72	325.61	0.47	-68.25
C=CC[NH2+]CCC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703650	0	36	0.0	-68.43	294.88	2.31	-66.12
C=CC[NH2+]CCC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703650	1	36	0.0	-68.45	294.94	2.34	-66.11
CC(C)(C)CC([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703651	0	41	0.0	-62.62	303.30	1.65	-60.97
CC(C)(C)CC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703651	1	41	0.0	-62.67	303.35	1.67	-61.00
[NH3+][C@H]1CCC[C@@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703653	0	39	0.0	-77.27	295.05	1.15	-76.12
[NH3+][C@H]1CCC[C@@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703653	1	39	0.0	-77.31	295.10	1.17	-76.14
CO[C@@]1(C[NH3+])C[C@@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703654	0	40	0.0	-92.91	311.30	-0.23	-93.14
CO[C@@]1(C[NH3+])C[C@@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703654	1	40	0.0	-92.92	311.36	-0.21	-93.13
O=C(C1C[NH2+]CC12CCCC2)N1CCCC1C1=N[N-]N=N1	REAL250004703655	0	43	0.0	-75.92	312.88	3.27	-72.65
O=C(C1C[NH2+]CC12CCCC2)N1CCCC1C1=NN=N[N-]1	REAL250004703655	1	43	0.0	-75.97	312.94	3.28	-72.69
O=C(C(F)C1CC[NH2+]CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703657	0	39	0.0	-73.84	299.80	2.51	-71.33
O=C(C(F)C1CC[NH2+]CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703657	1	39	0.0	-73.86	299.86	2.53	-71.33
[NH3+]C1CCCC(C(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703658	0	42	0.0	-87.41	305.84	1.63	-85.78
[NH3+]C1CCCC(C(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703658	1	42	0.0	-87.41	305.90	1.66	-85.75
[NH3+]C1CCCN(CC(=O)N2CCCC2C2=N[N-]N=N2)C1=O	REAL250004703659	0	40	0.0	-77.75	317.70	0.21	-77.54
[NH3+]C1CCCN(CC(=O)N2CCCC2C2=NN=N[N-]2)C1=O	REAL250004703659	1	40	0.0	-77.76	317.76	0.23	-77.53
[NH3+]CC1=CC=NC(C(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004703663	0	35	0.0	-86.23	289.39	0.76	-85.47
[NH3+]CC1=CC=NC(C(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004703663	1	35	0.0	-86.21	289.45	0.78	-85.43
O=C(C1=CC=CC2=C1C[NH2+]CC2)N1CCCC1C1=N[N-]N=N1	REAL250004703664	0	40	0.0	-68.07	309.66	3.54	-64.53
O=C(C1=CC=CC2=C1C[NH2+]CC2)N1CCCC1C1=NN=N[N-]1	REAL250004703664	1	40	0.0	-68.11	309.71	3.54	-64.57
O=C(C1=NNC2=C1CC[NH2+]C2)N1CCCC1C1=N[N-]N=N1	REAL250004703665	0	37	0.0	-84.00	294.36	0.66	-83.34
O=C(C1=NNC2=C1CC[NH2+]C2)N1CCCC1C1=NN=N[N-]1	REAL250004703665	1	37	0.0	-84.04	294.41	0.69	-83.35
[NH3+]CC1=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=NO1	REAL250004703666	1	32	0.0	-84.99	271.75	-0.33	-85.32
[NH3+]CC1=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=NO1	REAL250004703666	1	32	0.0	-84.98	271.81	-0.30	-85.28
[NH3+]C1CCOC(CC(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703667	0	40	0.0	-85.61	312.32	0.81	-84.80
[NH3+]C1CCOC(CC(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703667	1	40	0.0	-85.57	312.37	0.83	-84.74
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703668	0	40	0.0	-56.46	287.40	1.98	-54.48
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703668	1	40	0.0	-56.51	287.45	1.99	-54.52
O=C(C1CC2(C1)CC[NH2+]CC2)N1CCCC1C1=N[N-]N=N1	REAL250004703669	0	43	0.0	-79.99	323.67	3.47	-76.52
O=C(C1CC2(C1)CC[NH2+]CC2)N1CCCC1C1=NN=N[N-]1	REAL250004703669	1	43	0.0	-80.03	323.72	3.49	-76.54
CCOCC([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703671	0	36	0.0	-58.71	290.50	-1.03	-59.74
O=C(C1CC2(C1)CCC[NH2+]C2)N1CCCC1C1=N[N-]N=N1	REAL250004703672	0	43	0.0	-80.69	323.60	3.51	-77.18
O=C(C1CC2(C1)CCC[NH2+]C2)N1CCCC1C1=NN=N[N-]1	REAL250004703672	1	43	0.0	-80.67	323.66	3.53	-77.14
CC1(CC(=O)N2CCCC2C2=N[N-]N=N2)CC[NH2+]C1	REAL250004703673	0	39	0.0	-77.73	295.87	2.27	-75.46
CC1(CC(=O)N2CCCC2C2=NN=N[N-]2)CC[NH2+]C1	REAL250004703673	1	39	0.0	-77.80	295.92	2.29	-75.51
O=C(C1CC1C1CCC[NH2+]C1)N1CCCC1C1=N[N-]N=N1	REAL250004703674	0	43	0.0	-73.08	331.46	3.89	-69.19
O=C(C1CC1C1CCC[NH2+]C1)N1CCCC1C1=NN=N[N-]1	REAL250004703674	1	43	0.0	-73.09	331.52	3.91	-69.18
CC1(C(=O)N2CCCC2C2=N[N-]N=N2)CC([NH3+])C1	REAL250004703675	0	36	0.0	-83.75	277.45	0.31	-83.44
CC1(C(=O)N2CCCC2C2=NN=N[N-]2)CC([NH3+])C1	REAL250004703675	1	36	0.0	-83.76	277.51	0.33	-83.43
[NH3+]C1CC2(C[C@@H]2C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703676	0	37	0.0	-77.26	295.27	1.61	-75.65
[NH3+]C1CC2(C[C@@H]2C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703676	1	37	0.0	-77.29	295.32	1.63	-75.66
CC([NH3+])CN1C=C(C(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004703678	0	39	0.0	-74.61	315.21	0.41	-74.20
CC([NH3+])CN1C=C(C(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004703678	1	39	0.0	-74.54	315.15	0.39	-74.15
COC1C[NH2+]CC(C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703679	0	40	0.0	-70.34	303.19	0.82	-69.52
COC1C[NH2+]CC(C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703679	1	40	0.0	-70.39	303.24	0.83	-69.56
[NH3+]CC1CC(CC(=O)N2CCCC2C2=N[N-]N=N2)CO1	REAL250004703680	0	40	0.0	-81.82	313.15	-0.05	-81.87
[NH3+]CC1CC(CC(=O)N2CCCC2C2=NN=N[N-]2)CO1	REAL250004703680	1	40	0.0	-81.80	313.21	-0.02	-81.82
C[C@@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2C2=N[N-]N=N2)O1	REAL250004703681	0	37	0.0	-56.74	281.15	0.92	-55.82
C[C@@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2C2=NN=N[N-]2)O1	REAL250004703681	1	37	0.0	-56.72	281.21	0.95	-55.77
[NH3+]CC1=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=NN1	REAL250004703682	0	33	0.0	-88.00	275.81	-1.43	-89.43
[NH3+]CC1=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=NN1	REAL250004703682	1	33	0.0	-88.01	275.87	-1.41	-89.42
O=C(CC1CCCC[NH2+]1)N1CCCC1C1=N[N-]N=N1	REAL250004703683	0	39	0.0	-56.75	297.71	2.83	-53.92
O=C(CC1CCCC[NH2+]1)N1CCCC1C1=NN=N[N-]1	REAL250004703683	1	39	0.0	-56.79	297.77	2.86	-53.93
O=C([C@H]1C[C@H]2C[NH2+]C[C@H]2C1)N1CCCC1C1=N[N-]N=N1	REAL250004703684	0	40	0.0	-72.54	300.51	2.50	-70.04
O=C([C@H]1C[C@H]2C[NH2+]C[C@H]2C1)N1CCCC1C1=NN=N[N-]1	REAL250004703684	1	40	0.0	-72.55	300.57	2.52	-70.03
CC12CC(C(=O)N3CCCC3C3=NN=N[N-]3)(C1)[NH2+]C2	REAL250004703685	0	37	0.0	-63.59	287.54	2.14	-61.45
CCSC[C@H]([NH3+])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703686	0	36	0.0	-54.40	298.70	0.97	-53.43
CCSC[C@H]([NH3+])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703686	1	36	0.0	-54.45	298.76	1.00	-53.45
O=C(C1CC2(C1)CC[NH2+]C2)N1CCCC1C1=N[N-]N=N1	REAL250004703689	0	40	0.0	-64.98	302.47	2.65	-62.33
O=C(C1CC2(C1)CC[NH2+]C2)N1CCCC1C1=NN=N[N-]1	REAL250004703689	1	40	0.0	-65.02	302.53	2.67	-62.35
O=C(COCC1CC[NH2+]CC1)N1CCCC1C1=N[N-]N=N1	REAL250004703690	0	43	0.0	-78.84	335.49	3.00	-75.84
O=C(COCC1CC[NH2+]CC1)N1CCCC1C1=NN=N[N-]1	REAL250004703690	1	43	0.0	-78.81	335.55	3.03	-75.78
CC(C[NH3+])C(F)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703691	0	35	0.0	-76.67	280.82	0.28	-76.39
CC(C[NH3+])C(F)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703691	1	35	0.0	-76.68	280.87	0.31	-76.37
[NH3+]CCC1=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=NO1	REAL250004703692	0	35	0.0	-88.47	293.26	0.44	-88.03
[NH3+]CCC1=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=NO1	REAL250004703692	1	35	0.0	-88.45	293.31	0.47	-87.98
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703693	0	36	0.0	-50.08	277.97	1.21	-48.87
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703693	1	36	0.0	-50.09	278.03	1.24	-48.85
[NH3+][C@H](CC(=O)N1CCCC1C1=NN=N[N-]1)C1=CC=CN=C1	REAL250004703694	0	38	0.0	-53.71	307.42	1.16	-52.55
[NH3+][C@H](CC(=O)N1CCCC1C1=N[N-]N=N1)C1=CC=CN=C1	REAL250004703694	1	38	0.0	-53.72	307.36	1.14	-52.58
CC1(C)C[NH2+]CCC1CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703695	0	45	0.0	-67.15	324.56	3.36	-63.79
CC1(C)C[NH2+]CCC1CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703695	1	45	0.0	-67.17	324.62	3.39	-63.78
[NH3+]CC12C3C4C1C1C2C3C41C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703696	0	40	0.0	-96.61	312.67	3.02	-93.59
[NH3+]CC12C3C4C1C1C2C3C41C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703696	1	40	0.0	-96.61	312.72	3.04	-93.57
O=C([C@H]1CO[C@H]2C[NH2+]C[C@H]21)N1CCCC1C1=N[N-]N=N1	REAL250004703697	0	38	0.0	-44.58	286.27	0.23	-44.35
O=C([C@H]1CO[C@H]2C[NH2+]C[C@H]21)N1CCCC1C1=NN=N[N-]1	REAL250004703697	1	38	0.0	-44.59	286.32	0.24	-44.35
CC1(C)C[NH2+]CC(C(=O)N2CCCC2C2=N[N-]N=N2)O1	REAL250004703699	0	40	0.0	-86.42	302.77	1.74	-84.68
CC1(C)C[NH2+]CC(C(=O)N2CCCC2C2=NN=N[N-]2)O1	REAL250004703699	1	40	0.0	-86.42	302.82	1.76	-84.66
O=C(C1=COC2=C1C[NH2+]C2)N1CCCC1C1=NN=N[N-]1	REAL250004703700	1	34	0.0	-77.17	277.35	1.15	-76.02
[NH3+]C1CCCC2C(C(=O)N3CCCC3C3=N[N-]N=N3)C21	REAL250004703701	0	40	0.0	-78.59	308.08	2.05	-76.54
[NH3+]C1CCCC2C(C(=O)N3CCCC3C3=NN=N[N-]3)C21	REAL250004703701	1	40	0.0	-78.64	308.14	2.08	-76.56
O=C([C@H]1[NH2+][C@H]2C[C@@H]1C[C@@H]2O)N1CCCC1C1=NN=N[N-]1	REAL250004703702	0	38	0.0	-63.54	293.69	-1.10	-64.64
CC1(C)[NH2+]CCC1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703703	0	39	0.0	-69.05	292.99	2.08	-66.97
CC1(C)[NH2+]CCC1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703703	1	39	0.0	-69.03	293.05	2.10	-66.93
CC1(C)COC(C(=O)N2CCCC2C2=N[N-]N=N2)C[NH2+]1	REAL250004703704	0	40	0.0	-76.39	303.43	1.59	-74.80
CC1(C)COC(C(=O)N2CCCC2C2=NN=N[N-]2)C[NH2+]1	REAL250004703704	1	40	0.0	-76.40	303.49	1.61	-74.79
O=C(C1=CC=NC2=C1C[NH2+]CC2)N1CCCC1C1=N[N-]N=N1	REAL250004703705	0	39	0.0	-66.41	303.89	1.70	-64.71
O=C(C1=CC=NC2=C1C[NH2+]CC2)N1CCCC1C1=NN=N[N-]1	REAL250004703705	1	39	0.0	-66.44	303.95	1.72	-64.72
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703706	0	42	0.0	-79.49	314.03	2.56	-76.93
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703706	1	42	0.0	-79.51	314.08	2.57	-76.94
[NH3+]C[C@@]1(F)C[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703707	0	36	0.0	-88.23	288.35	0.95	-87.28
[NH3+]C[C@@]1(F)C[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703707	1	36	0.0	-88.19	288.41	0.97	-87.22
[NH3+]C[C@@]1(F)C[C@@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703708	0	36	0.0	-72.23	291.49	0.99	-71.24
[NH3+]C[C@@]1(F)C[C@@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703708	1	36	0.0	-72.22	291.55	1.02	-71.20
O=C(C1C[NH2+]C2(CCC2)CO1)N1CCCC1C1=N[N-]N=N1	REAL250004703709	0	41	0.0	-81.21	313.26	2.19	-79.02
O=C(C1C[NH2+]C2(CCC2)CO1)N1CCCC1C1=NN=N[N-]1	REAL250004703709	1	41	0.0	-81.24	313.32	2.20	-79.04
[NH3+]CCN1CCC(C(=O)N2CCCC2C2=N[N-]N=N2)CC1	REAL250004703710	0	44	0.0	-86.08	329.81	-0.46	-86.54
[NH3+]CCN1CCC(C(=O)N2CCCC2C2=NN=N[N-]2)CC1	REAL250004703710	1	44	0.0	-86.09	329.87	-0.44	-86.53
[NH3+]CCN1C=C(C(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004703711	0	36	0.0	-94.80	295.40	-0.42	-95.22
[NH3+]CCN1C=C(C(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004703711	1	36	0.0	-94.79	295.34	-0.43	-95.22
CC1CC(C(=O)N2CCCC2C2=N[N-]N=N2)C[NH2+]1	REAL250004703712	0	36	0.0	-76.11	277.59	1.53	-74.58
CC1CC(C(=O)N2CCCC2C2=NN=N[N-]2)C[NH2+]1	REAL250004703712	1	36	0.0	-76.15	277.64	1.54	-74.61
CN(C)C1C[NH2+]CC(C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703713	0	44	0.0	-78.35	325.11	0.04	-78.31
CN(C)C1C[NH2+]CC(C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703713	1	44	0.0	-78.30	325.16	0.06	-78.24
[NH3+]CC1(CO)COCCN1C(=O)CCC1=N[N-]N=N1	REAL250004703714	0	37	0.0	-58.27	283.53	-3.59	-61.86
[NH3+]CC1(CO)COCCN1C(=O)CCC1=NN=N[N-]1	REAL250004703714	1	37	0.0	-58.25	283.59	-3.58	-61.83
COC(=O)C1CN(C(=O)CCC2=N[N-]N=N2)CC1[NH3+]	REAL250004703715	0	35	0.0	-80.90	292.55	-0.05	-80.95
COC(=O)C1CN(C(=O)CCC2=NN=N[N-]2)CC1[NH3+]	REAL250004703715	1	35	0.0	-80.92	292.61	-0.04	-80.96
O=C(CCC1=N[N-]N=N1)NCC1(C2CC2)CC[NH2+]C1	REAL250004703716	0	39	0.0	-67.34	301.19	2.02	-65.32
O=C(CCC1=NN=N[N-]1)NCC1(C2CC2)CC[NH2+]C1	REAL250004703716	1	39	0.0	-67.34	301.25	2.03	-65.31
CC1(C)C[NH2+]C(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004703717	0	38	0.0	-62.79	301.01	1.20	-61.59
CC1(C)C[NH2+]C(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004703717	1	38	0.0	-62.77	301.07	1.21	-61.56
COC(=O)C1([NH3+])CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004703718	1	35	0.0	-78.91	295.42	-1.11	-80.02
[NH3+]C1CCC(NC(=O)CCC2=N[N-]N=N2)C2=CC=CC=C21	REAL250004703719	0	39	0.0	-80.66	306.14	1.71	-78.95
[NH3+]C1CCC(NC(=O)CCC2=NN=N[N-]2)C2=CC=CC=C21	REAL250004703719	1	39	0.0	-80.62	306.20	1.72	-78.90
COCC1(NC(=O)CCC2=N[N-]N=N2)CC[NH2+]CC1	REAL250004703720	0	39	0.0	-68.09	300.98	0.02	-68.07
COCC1(NC(=O)CCC2=NN=N[N-]2)CC[NH2+]CC1	REAL250004703720	1	39	0.0	-68.09	301.03	0.03	-68.06
CC1CCC(C[NH3+])N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703721	0	38	0.0	-63.42	287.33	1.35	-62.07
CC1CCC(C[NH3+])N(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703721	1	38	0.0	-63.45	287.38	1.37	-62.08
O=C(CCC1=N[N-]N=N1)N1CCC([NH2+]CCO)C1	REAL250004703722	0	36	0.0	-66.51	291.95	-1.30	-67.81
O=C(CCC1=NN=N[N-]1)N1CCC([NH2+]CCO)C1	REAL250004703722	1	36	0.0	-66.52	292.01	-1.28	-67.80
O=C(CCC1=N[N-]N=N1)N1CCC2CC[NH2+]CC2C1	REAL250004703723	0	39	0.0	-68.39	295.37	2.71	-65.68
O=C(CCC1=NN=N[N-]1)N1CCC2CC[NH2+]CC2C1	REAL250004703723	1	39	0.0	-68.39	295.43	2.73	-65.66
[NH3+]C1(C2CCN(C(=O)CCC3=N[N-]N=N3)CC2)CCC1	REAL250004703724	0	42	0.0	-66.95	315.22	2.65	-64.30
[NH3+]C1(C2CCN(C(=O)CCC3=NN=N[N-]3)CC2)CCC1	REAL250004703724	1	42	0.0	-66.88	315.27	2.67	-64.21
CN(CC1CC[NH2+]CC1)C(=O)CCC1=N[N-]N=N1	REAL250004703725	0	38	0.0	-61.98	291.37	2.55	-59.43
CN(CC1CC[NH2+]CC1)C(=O)CCC1=NN=N[N-]1	REAL250004703725	1	38	0.0	-62.01	291.42	2.57	-59.44
O=C(CCC1=N[N-]N=N1)NC1CC[NH2+]CCC1(F)F	REAL250004703727	0	35	0.0	-72.42	275.67	0.74	-71.68
O=C(CCC1=NN=N[N-]1)NC1CC[NH2+]CCC1(F)F	REAL250004703727	1	35	0.0	-72.41	275.72	0.76	-71.65
[NH3+]CC1=CC=CC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004703728	0	35	0.0	-73.72	298.40	0.73	-72.99
[NH3+]CC1=CC=CC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004703728	1	35	0.0	-73.73	298.45	0.74	-72.99
[NH3+]C[C@@H]1CCCC[C@@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004703729	0	38	0.0	-73.59	291.42	1.00	-72.59
[NH3+]C[C@@H]1CCCC[C@@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004703729	1	38	0.0	-73.60	291.48	1.02	-72.58
O=C(CCC1=N[N-]N=N1)N1CCC(C2CC[NH2+]CC2)CC1	REAL250004703730	0	45	0.0	-69.94	331.36	4.05	-65.89
O=C(CCC1=NN=N[N-]1)N1CCC(C2CC[NH2+]CC2)CC1	REAL250004703730	1	45	0.0	-69.94	331.41	4.07	-65.87
[NH3+]CC1CCCC12CCN(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004703731	0	45	0.0	-73.19	325.58	2.63	-70.56
[NH3+]CC1CCCC12CCN(C(=O)CCC1=NN=N[N-]1)CC2	REAL250004703731	1	45	0.0	-73.19	325.64	2.65	-70.54
O=C(CCC1=N[N-]N=N1)NC1CCOC12CC[NH2+]CC2	REAL250004703732	0	40	0.0	-65.16	307.38	0.59	-64.57
O=C(CCC1=NN=N[N-]1)NC1CCOC12CC[NH2+]CC2	REAL250004703732	1	40	0.0	-65.22	307.44	0.60	-64.62
O=C(CCC1=N[N-]N=N1)NCCC1CCCC[NH2+]1	REAL250004703733	0	38	0.0	-62.10	298.36	1.48	-60.62
O=C(CCC1=NN=N[N-]1)NCCC1CCCC[NH2+]1	REAL250004703733	1	38	0.0	-62.08	298.42	1.50	-60.58
O=C(CCC1=N[N-]N=N1)NC1CCC2CC[NH2+]C1C2	REAL250004703734	0	39	0.0	-66.66	290.59	1.69	-64.97
O=C(CCC1=NN=N[N-]1)NC1CCC2CC[NH2+]C1C2	REAL250004703734	1	39	0.0	-66.67	290.65	1.71	-64.96
CO[C@@H]1C[C@@H](C[NH3+])N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703735	0	36	0.0	-68.56	288.13	-0.89	-69.45
CO[C@@H]1C[C@@H](C[NH3+])N(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703735	1	36	0.0	-68.55	288.18	-0.87	-69.42
[NH3+]C1(C2=CC=CC=C2)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703736	0	39	0.0	-65.83	312.71	2.84	-62.99
[NH3+]C1(C2=CC=CC=C2)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703736	1	39	0.0	-65.83	312.77	2.86	-62.97
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)CC12CCOCC2	REAL250004703737	0	40	0.0	-78.74	301.58	-0.10	-78.84
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)CC12CCOCC2	REAL250004703737	1	40	0.0	-78.74	301.64	-0.08	-78.82
O=C(CCC1=N[N-]N=N1)N1CCC(C2CCC[NH2+]2)C1	REAL250004703738	0	39	0.0	-70.30	304.74	2.89	-67.41
O=C(CCC1=NN=N[N-]1)N1CCC(C2CCC[NH2+]2)C1	REAL250004703738	1	39	0.0	-70.31	304.80	2.90	-67.41
O=C(CCC1=N[N-]N=N1)NC1C[NH2+]CC12CCOCC2	REAL250004703739	0	40	0.0	-69.52	303.73	-0.03	-69.55
O=C(CCC1=NN=N[N-]1)NC1C[NH2+]CC12CCOCC2	REAL250004703739	1	40	0.0	-69.48	303.78	-0.02	-69.50
O=C(CCC1=N[N-]N=N1)NC12CC1C[NH2+]CCC2	REAL250004703740	0	36	0.0	-68.91	278.46	1.02	-67.89
O=C(CCC1=NN=N[N-]1)NC12CC1C[NH2+]CCC2	REAL250004703740	1	36	0.0	-68.86	278.52	1.04	-67.82
O=C(CCC1=N[N-]N=N1)N1CCCCC12CC[NH2+]CC2	REAL250004703741	0	42	0.0	-55.03	297.27	3.20	-51.83
O=C(CCC1=NN=N[N-]1)N1CCCCC12CC[NH2+]CC2	REAL250004703741	1	42	0.0	-55.08	297.33	3.21	-51.87
O=C(CCC1=N[N-]N=N1)NC1=NC=CC2=C1C[NH2+]CC2	REAL250004703742	0	35	0.0	-78.00	285.43	2.44	-75.56
O=C(CCC1=NN=N[N-]1)NC1=NC=CC2=C1C[NH2+]CC2	REAL250004703742	1	35	0.0	-77.98	285.49	2.46	-75.52
CC1(C)CC([NH3+])CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703743	0	38	0.0	-71.17	290.67	1.38	-69.79
CC1(C)CC([NH3+])CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703743	1	38	0.0	-71.18	290.73	1.39	-69.79
CC1(C)C[NH2+][C@H](CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004703744	0	38	0.0	-62.83	301.34	1.14	-61.69
CC1(C)C[NH2+][C@H](CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004703744	1	38	0.0	-62.81	301.40	1.15	-61.66
O=C(CCC1=N[N-]N=N1)NC[C@]12CC[C@H]1CCC[NH2+]2	REAL250004703745	0	39	0.0	-60.24	297.21	1.83	-58.41
O=C(CCC1=NN=N[N-]1)NC[C@]12CC[C@H]1CCC[NH2+]2	REAL250004703745	1	39	0.0	-60.23	297.27	1.84	-58.39
[NH3+]C1CC12CCC(NC(=O)CCC1=N[N-]N=N1)CC2	REAL250004703746	0	39	0.0	-76.13	306.78	1.15	-74.98
[NH3+]C1CC12CCC(NC(=O)CCC1=NN=N[N-]1)CC2	REAL250004703746	1	39	0.0	-76.12	306.84	1.16	-74.96
[NH3+]C1CC2(C1)CC(NC(=O)CCC1=N[N-]N=N1)C2	REAL250004703747	0	36	0.0	-72.48	290.93	0.31	-72.17
[NH3+]C1CC2(C1)CC(NC(=O)CCC1=NN=N[N-]1)C2	REAL250004703747	1	36	0.0	-72.54	290.98	0.33	-72.21
O=C(CCC1=N[N-]N=N1)NC1C2CCCC[NH2+]C21	REAL250004703749	0	36	0.0	-62.54	283.06	1.42	-61.12
O=C(CCC1=NN=N[N-]1)NC1C2CCCC[NH2+]C21	REAL250004703749	1	36	0.0	-62.56	283.11	1.43	-61.13
[NH3+]CC12CN(C(=O)CCC3=N[N-]N=N3)CC1CCCC2	REAL250004703750	0	42	0.0	-72.20	305.26	1.83	-70.37
[NH3+]CC12CN(C(=O)CCC3=NN=N[N-]3)CC1CCCC2	REAL250004703750	1	42	0.0	-72.17	305.31	1.84	-70.33
COC(=O)C1([NH3+])CC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004703751	1	38	0.0	-78.62	317.30	-0.37	-78.99
COC(=O)C1([NH3+])CC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004703751	1	38	0.0	-78.67	317.35	-0.36	-79.03
[NH3+]C1CCOC2(CCN(C(=O)CCC3=N[N-]N=N3)CC2)C1	REAL250004703752	0	43	0.0	-75.21	319.83	0.81	-74.40
[NH3+]C1CCOC2(CCN(C(=O)CCC3=NN=N[N-]3)CC2)C1	REAL250004703752	1	43	0.0	-75.21	319.89	0.82	-74.39
[NH3+][C@@H]1COC[C@@H]1N1C=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004703753	0	37	0.0	-69.84	301.15	-1.88	-71.72
[NH3+][C@@H]1COC[C@@H]1N1C=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004703753	1	37	0.0	-69.83	301.09	-1.89	-71.72
CCOC(=O)C1CN(C(=O)CCC2=N[N-]N=N2)CCC1[NH3+]	REAL250004703754	0	41	0.0	-66.75	326.35	1.70	-65.05
CCOC(=O)C1CN(C(=O)CCC2=NN=N[N-]2)CCC1[NH3+]	REAL250004703754	1	41	0.0	-66.76	326.41	1.71	-65.05
C[NH2+]CCC1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004703755	0	41	0.0	-58.58	309.45	3.29	-55.29
C[NH2+]CCC1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004703755	1	41	0.0	-58.59	309.51	3.30	-55.29
O=C(CCC1=N[N-]N=N1)NCC1CC2(CC[NH2+]C2)CO1	REAL250004703756	0	40	0.0	-72.90	315.41	-0.30	-73.20
O=C(CCC1=NN=N[N-]1)NCC1CC2(CC[NH2+]C2)CO1	REAL250004703756	1	40	0.0	-72.89	315.47	-0.29	-73.18
[NH3+]CC1=CC=CC2=C1CCCN2C(=O)CCC1=N[N-]N=N1	REAL250004703758	0	39	0.0	-81.06	302.43	3.19	-77.87
[NH3+]CC1=CC=CC2=C1CCCN2C(=O)CCC1=NN=N[N-]1	REAL250004703758	1	39	0.0	-81.11	302.49	3.20	-77.91
O=C(CCC1=N[N-]N=N1)N1CCCC2(C[NH2+]CCO2)C1	REAL250004703760	0	40	0.0	-68.43	299.76	1.24	-67.19
O=C(CCC1=NN=N[N-]1)N1CCCC2(C[NH2+]CCO2)C1	REAL250004703760	1	40	0.0	-68.43	299.81	1.26	-67.17
C[NH2+][C@H]1CC[C@@H](NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004703761	0	38	0.0	-67.14	292.35	1.73	-65.41
C[NH2+][C@H]1CC[C@@H](NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004703761	1	38	0.0	-67.16	292.40	1.74	-65.42
[NH3+]C1CCN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C21	REAL250004703762	0	36	0.0	-78.52	283.88	2.59	-75.93
[NH3+]C1CCN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C21	REAL250004703762	1	36	0.0	-78.54	283.94	2.60	-75.94
[NH3+]C1CCN(C(=O)CCC2=N[N-]N=N2)CC1(F)F	REAL250004703764	0	32	0.0	-73.65	264.44	0.23	-73.42
[NH3+]C1CCN(C(=O)CCC2=NN=N[N-]2)CC1(F)F	REAL250004703764	1	32	0.0	-73.72	264.50	0.25	-73.47
O=C(CCC1=N[N-]N=N1)N1CCOC2(CCC[NH2+]C2)C1	REAL250004703765	0	40	0.0	-65.90	301.51	1.56	-64.34
O=C(CCC1=NN=N[N-]1)N1CCOC2(CCC[NH2+]C2)C1	REAL250004703765	1	40	0.0	-65.91	301.57	1.57	-64.34
[NH3+]CCC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004703767	0	35	0.0	-78.00	294.11	1.39	-76.61
[NH3+]CCC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004703767	1	35	0.0	-78.00	294.17	1.40	-76.60
O=C(CCC1=N[N-]N=N1)NCC1CCCC12CC[NH2+]CC2	REAL250004703769	0	45	0.0	-67.57	331.41	2.53	-65.04
O=C(CCC1=NN=N[N-]1)NCC1CCCC12CC[NH2+]CC2	REAL250004703769	1	45	0.0	-67.55	331.47	2.54	-65.01
O=C(CCC1=N[N-]N=N1)NCCC[C@H]1CCC[NH2+]1	REAL250004703770	0	38	0.0	-66.05	304.17	1.51	-64.54
O=C(CCC1=NN=N[N-]1)NCCC[C@H]1CCC[NH2+]1	REAL250004703770	1	38	0.0	-66.04	304.22	1.53	-64.51
O=C(CCC1=N[N-]N=N1)NCC1CC2(CCC2)C[NH2+]1	REAL250004703771	0	39	0.0	-63.99	308.34	1.88	-62.11
O=C(CCC1=NN=N[N-]1)NCC1CC2(CCC2)C[NH2+]1	REAL250004703771	1	39	0.0	-64.01	308.40	1.89	-62.12
CN1N=C(NC(=O)CCC2=N[N-]N=N2)C2=C1CC[NH2+]C2	REAL250004703772	0	36	0.0	-80.23	297.54	1.49	-78.74
CN1N=C(NC(=O)CCC2=NN=N[N-]2)C2=C1CC[NH2+]C2	REAL250004703772	1	36	0.0	-80.25	297.60	1.51	-78.74
O=C(CCC1=N[N-]N=N1)NCC1C[NH2+]CCC12CCC2	REAL250004703773	0	42	0.0	-69.73	314.23	2.04	-67.69
O=C(CCC1=NN=N[N-]1)NCC1C[NH2+]CCC12CCC2	REAL250004703773	1	42	0.0	-69.70	314.29	2.05	-67.65
O=C(CCC1=N[N-]N=N1)NC1CC[NH2+]CC12CCC2	REAL250004703774	0	39	0.0	-69.15	299.31	1.98	-67.17
O=C(CCC1=NN=N[N-]1)NC1CC[NH2+]CC12CCC2	REAL250004703774	1	39	0.0	-69.12	299.37	2.00	-67.12
[NH3+]CC1CCCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703775	0	38	0.0	-63.93	287.69	1.85	-62.08
[NH3+]CC1CCCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703775	1	38	0.0	-63.94	287.74	1.86	-62.08
C[NH2+]C1CC2CCC(C1)N2C(=O)CCC1=N[N-]N=N1	REAL250004703776	0	39	0.0	-68.49	281.78	3.60	-64.89
C[NH2+]C1CC2CCC(C1)N2C(=O)CCC1=NN=N[N-]1	REAL250004703776	1	39	0.0	-68.51	281.84	3.61	-64.90
O=C(CCC1=N[N-]N=N1)N1CCCCC12CC[NH2+]C2	REAL250004703777	0	39	0.0	-57.65	285.34	2.34	-55.31
O=C(CCC1=NN=N[N-]1)N1CCCCC12CC[NH2+]C2	REAL250004703777	1	39	0.0	-57.67	285.40	2.36	-55.31
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]CC1C1CC1	REAL250004703778	0	36	0.0	-70.08	279.75	2.42	-67.66
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]CC1C1CC1	REAL250004703778	1	36	0.0	-70.07	279.81	2.44	-67.63
C[C@@H]1CCC[C@H](C[NH3+])N1C(=O)CCC1=N[N-]N=N1	REAL250004703779	0	38	0.0	-63.29	276.33	0.96	-62.33
C[C@@H]1CCC[C@H](C[NH3+])N1C(=O)CCC1=NN=N[N-]1	REAL250004703779	1	38	0.0	-63.28	276.38	0.97	-62.31
CCN(C(=O)CCC1=N[N-]N=N1)C1CCC[NH2+]C1	REAL250004703780	0	38	0.0	-63.13	289.28	2.73	-60.40
CCN(C(=O)CCC1=NN=N[N-]1)C1CCC[NH2+]C1	REAL250004703780	1	38	0.0	-63.14	289.34	2.75	-60.39
CC1(C2CC2)C[NH2+]CCN1C(=O)CCC1=N[N-]N=N1	REAL250004703781	0	39	0.0	-69.30	286.30	2.89	-66.41
CC1(C2CC2)C[NH2+]CCN1C(=O)CCC1=NN=N[N-]1	REAL250004703781	1	39	0.0	-69.28	286.36	2.91	-66.37
O=C(CCC1=N[N-]N=N1)N(C1CC1)C1CCC[NH2+]C1	REAL250004703782	0	39	0.0	-62.93	297.07	3.25	-59.68
O=C(CCC1=NN=N[N-]1)N(C1CC1)C1CCC[NH2+]C1	REAL250004703782	1	39	0.0	-62.93	297.13	3.27	-59.66
COC(=O)[C@@]1([NH3+])C[C@@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004703783	1	35	0.0	-70.75	295.94	-1.02	-71.77
O=C(CCC1=N[N-]N=N1)N[C@]12CCC[C@H]1[NH2+]CC2	REAL250004703784	0	36	0.0	-67.77	278.26	0.82	-66.95
O=C(CCC1=NN=N[N-]1)N[C@]12CCC[C@H]1[NH2+]CC2	REAL250004703784	1	36	0.0	-67.76	278.32	0.83	-66.93
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)CC2(CCC2)C1	REAL250004703785	0	39	0.0	-72.11	299.81	1.74	-70.37
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)CC2(CCC2)C1	REAL250004703785	1	39	0.0	-72.11	299.87	1.74	-70.37
CC(C)(CN1CC[NH2+]CC1)NC(=O)CCC1=N[N-]N=N1	REAL250004703786	0	43	0.0	-65.46	321.22	1.03	-64.43
CC(C)(CN1CC[NH2+]CC1)NC(=O)CCC1=NN=N[N-]1	REAL250004703786	1	43	0.0	-65.44	321.27	1.04	-64.40
O=C(CCC1=N[N-]N=N1)NC1CCOC2(CC[NH2+]CC2)C1	REAL250004703787	0	43	0.0	-68.05	323.82	0.72	-67.33
O=C(CCC1=NN=N[N-]1)NC1CCOC2(CC[NH2+]CC2)C1	REAL250004703787	1	43	0.0	-68.08	323.88	0.73	-67.35
[NH3+][C@@H]1C[C@@H](O)[C@@H](CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004703788	0	36	0.0	-76.31	291.24	-3.56	-79.87
[NH3+][C@@H]1C[C@@H](O)[C@@H](CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004703788	1	36	0.0	-76.29	291.30	-3.54	-79.83
CC(NC(=O)CCC1=N[N-]N=N1)C1C[NH2+]CCO1	REAL250004703789	0	36	0.0	-67.53	288.51	-0.44	-67.97
CC(NC(=O)CCC1=NN=N[N-]1)C1C[NH2+]CCO1	REAL250004703789	1	36	0.0	-67.52	288.57	-0.43	-67.95
O=C(CCC1=N[N-]N=N1)N1CCCC2(CCCC[NH2+]2)C1	REAL250004703790	0	42	0.0	-52.92	304.79	3.81	-49.11
O=C(CCC1=NN=N[N-]1)N1CCCC2(CCCC[NH2+]2)C1	REAL250004703790	1	42	0.0	-52.93	304.84	3.82	-49.11
CC[NH2+]C1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703791	0	38	0.0	-62.93	294.17	2.60	-60.33
CC[NH2+]C1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703791	1	38	0.0	-62.98	294.23	2.62	-60.36
[NH3+]C1CCC2(CC1)CN(C(=O)CCC1=N[N-]N=N1)CCO2	REAL250004703792	0	43	0.0	-67.03	317.06	0.81	-66.22
[NH3+]C1CCC2(CC1)CN(C(=O)CCC1=NN=N[N-]1)CCO2	REAL250004703792	1	43	0.0	-67.04	317.11	0.83	-66.21
O=C(CCC1=N[N-]N=N1)NCC1CC2(CC2)C[NH2+]1	REAL250004703793	0	36	0.0	-63.26	293.26	1.36	-61.90
O=C(CCC1=NN=N[N-]1)NCC1CC2(CC2)C[NH2+]1	REAL250004703793	1	36	0.0	-63.23	293.32	1.38	-61.85
CC(C)(C)C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1[NH3+]	REAL250004703794	0	44	0.0	-77.02	329.81	2.05	-74.97
CC(C)(C)C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1[NH3+]	REAL250004703794	1	44	0.0	-77.01	329.86	2.07	-74.94
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[NH2+]C[C@@H]1N1C=CC=N1	REAL250004703795	0	36	0.0	-75.78	294.14	0.34	-75.44
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[NH2+]C[C@@H]1N1C=CC=N1	REAL250004703795	1	36	0.0	-75.75	294.08	0.33	-75.42
O=C(CCC1=N[N-]N=N1)NCC1CC2(C[NH2+]1)CCOCC2	REAL250004703796	0	43	0.0	-67.83	328.93	0.43	-67.40
O=C(CCC1=NN=N[N-]1)NCC1CC2(C[NH2+]1)CCOCC2	REAL250004703796	1	43	0.0	-67.80	328.99	0.45	-67.35
COC(=O)C1CC(C[NH3+])CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004703797	0	41	0.0	-71.80	327.57	1.42	-70.38
COC(=O)C1CC(C[NH3+])CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004703797	1	41	0.0	-71.80	327.63	1.44	-70.36
O=C(CCC1=N[N-]N=N1)NC1=NNC(C2CC[NH2+]CC2)=C1	REAL250004703798	0	39	0.0	-73.77	312.77	1.42	-72.35
O=C(CCC1=NN=N[N-]1)NC1=NNC(C2CC[NH2+]CC2)=C1	REAL250004703798	1	39	0.0	-73.77	312.82	1.44	-72.33
CN(C(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1C[NH3+]	REAL250004703799	0	35	0.0	-55.98	285.92	2.83	-53.15
CN(C(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1C[NH3+]	REAL250004703799	1	35	0.0	-55.92	285.97	2.84	-53.08
O=C(CCC1=N[N-]N=N1)NC1C[NH2+]CCC12CCC2	REAL250004703800	0	39	0.0	-62.36	299.59	2.07	-60.29
O=C(CCC1=NN=N[N-]1)NC1C[NH2+]CCC12CCC2	REAL250004703800	1	39	0.0	-62.38	299.65	2.09	-60.29
O=C(CCC1=N[N-]N=N1)NCC1C[NH2+]CCC12CCOC2	REAL250004703802	0	43	0.0	-73.23	320.60	-0.03	-73.26
O=C(CCC1=NN=N[N-]1)NCC1C[NH2+]CCC12CCOC2	REAL250004703802	1	43	0.0	-73.24	320.66	-0.01	-73.25
O=C(CCC1=N[N-]N=N1)NC[C@@H]1C[C@H]2C[NH2+]C[C@@H]12	REAL250004703803	0	36	0.0	-69.03	287.01	0.94	-68.09
O=C(CCC1=NN=N[N-]1)NC[C@@H]1C[C@H]2C[NH2+]C[C@@H]12	REAL250004703803	1	36	0.0	-69.02	287.06	0.95	-68.07
CC[NH2+]C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004703804	0	38	0.0	-66.39	293.86	2.62	-63.77
CC[NH2+]C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004703804	1	38	0.0	-66.38	293.92	2.64	-63.74
[NH3+]C[C@@H]1C[C@@H](NC(=O)CCC2=N[N-]N=N2)CCO1	REAL250004703805	0	36	0.0	-71.32	286.90	-1.47	-72.79
[NH3+]C[C@@H]1C[C@@H](NC(=O)CCC2=NN=N[N-]2)CCO1	REAL250004703805	1	36	0.0	-71.29	286.95	-1.46	-72.75
CN1CCC(NC(=O)CCC2=N[N-]N=N2)C12CCC[NH2+]C2	REAL250004703806	0	44	0.0	-59.09	319.42	0.16	-58.93
CN1CCC(NC(=O)CCC2=NN=N[N-]2)C12CCC[NH2+]C2	REAL250004703806	1	44	0.0	-59.11	319.48	0.18	-58.93
[NH3+]CC12CCC(CC1)CN2C(=O)CCC1=N[N-]N=N1	REAL250004703807	0	39	0.0	-64.66	287.43	1.78	-62.88
[NH3+]CC12CCC(CC1)CN2C(=O)CCC1=NN=N[N-]1	REAL250004703807	1	39	0.0	-64.66	287.48	1.79	-62.87
[NH3+]CC1CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004703808	0	38	0.0	-76.39	297.16	0.37	-76.02
[NH3+]CC1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004703808	1	38	0.0	-76.36	297.21	0.39	-75.97
CC(CC1CC[NH2+]CC1)NC(=O)CCC1=N[N-]N=N1	REAL250004703809	0	41	0.0	-63.11	313.44	2.99	-60.12
CC(CC1CC[NH2+]CC1)NC(=O)CCC1=NN=N[N-]1	REAL250004703809	1	41	0.0	-63.10	313.50	3.00	-60.10
COC1=CC(C[NH3+])=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004703810	0	36	0.0	-77.53	301.13	0.02	-77.51
COC1=CC(C[NH3+])=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004703810	1	36	0.0	-77.50	301.18	0.03	-77.47
CC([NH3+])(CNC(=O)CCC1=NN=N[N-]1)CN1C=CC=N1	REAL250004703811	0	38	0.0	-60.88	309.38	0.38	-60.50
CC([NH3+])(CNC(=O)CCC1=N[N-]N=N1)CN1C=CC=N1	REAL250004703811	1	38	0.0	-60.90	309.33	0.36	-60.54
[NH3+]CC1=CC=C2C(=C1)OCCN2C(=O)CCC1=N[N-]N=N1	REAL250004703812	0	37	0.0	-74.12	300.58	1.49	-72.63
[NH3+]CC1=CC=C2C(=C1)OCCN2C(=O)CCC1=NN=N[N-]1	REAL250004703812	1	37	0.0	-74.12	300.64	1.51	-72.61
O=C(CCC1=N[N-]N=N1)N1CCC2(CCC[NH2+]2)CC1	REAL250004703813	0	39	0.0	-64.61	292.12	2.93	-61.68
O=C(CCC1=NN=N[N-]1)N1CCC2(CCC[NH2+]2)CC1	REAL250004703813	1	39	0.0	-64.62	292.18	2.94	-61.68
[NH3+]C1(C2CCN(C(=O)CCC3=N[N-]N=N3)CC2)CC1	REAL250004703815	0	39	0.0	-71.17	297.37	1.99	-69.18
[NH3+]C1(C2CCN(C(=O)CCC3=NN=N[N-]3)CC2)CC1	REAL250004703815	1	39	0.0	-71.19	297.43	2.00	-69.19
N#CCCN(C(=O)CCC1=N[N-]N=N1)C1CC[NH2+]C1	REAL250004703816	0	36	0.0	-74.32	288.44	2.23	-72.09
N#CCCN(C(=O)CCC1=NN=N[N-]1)C1CC[NH2+]C1	REAL250004703816	1	36	0.0	-74.34	288.49	2.24	-72.10
[NH3+][C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1C1CC1	REAL250004703817	0	36	0.0	-73.56	286.13	1.49	-72.07
[NH3+][C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1C1CC1	REAL250004703817	1	36	0.0	-73.62	286.19	1.50	-72.12
O=C(CCC1=N[N-]N=N1)NC1CC[NH2+]C2(CC2)C1	REAL250004703818	0	36	0.0	-64.01	290.03	1.23	-62.78
O=C(CCC1=NN=N[N-]1)NC1CC[NH2+]C2(CC2)C1	REAL250004703818	1	36	0.0	-64.01	290.09	1.24	-62.77
O=C(CCC1=N[N-]N=N1)N1CC23CCCC2(C[NH2+]C3)C1	REAL250004703819	0	40	0.0	-60.93	302.00	2.54	-58.39
O=C(CCC1=NN=N[N-]1)N1CC23CCCC2(C[NH2+]C3)C1	REAL250004703819	1	40	0.0	-60.97	302.05	2.55	-58.42
[NH3+]CC1(CNC(=O)CCC2=N[N-]N=N2)CC12CCC2	REAL250004703820	0	39	0.0	-69.46	315.14	1.14	-68.32
[NH3+]CC1(CNC(=O)CCC2=NN=N[N-]2)CC12CCC2	REAL250004703820	1	39	0.0	-69.45	315.20	1.16	-68.29
O=C(CCC1=N[N-]N=N1)N1CCC2[NH2+]CCCC2C1	REAL250004703822	0	39	0.0	-67.43	295.57	2.81	-64.62
O=C(CCC1=NN=N[N-]1)N1CCC2[NH2+]CCCC2C1	REAL250004703822	1	39	0.0	-67.41	295.63	2.83	-64.58
O=C(CCC1=N[N-]N=N1)NC1CCCC2CCC1[NH2+]2	REAL250004703823	0	39	0.0	-63.88	286.38	1.34	-62.54
O=C(CCC1=NN=N[N-]1)NC1CCCC2CCC1[NH2+]2	REAL250004703823	1	39	0.0	-63.87	286.44	1.35	-62.52
O=C(CCC1=N[N-]N=N1)N1CC[C@@H]2[NH2+]CCC[C@@H]2C1	REAL250004703825	0	39	0.0	-70.41	287.08	2.88	-67.53
O=C(CCC1=NN=N[N-]1)N1CC[C@@H]2[NH2+]CCC[C@@H]2C1	REAL250004703825	1	39	0.0	-70.39	287.14	2.89	-67.50
[NH3+]C1CC2(C1)CCCCN2C(=O)CCC1=N[N-]N=N1	REAL250004703826	0	39	0.0	-63.59	294.15	1.48	-62.11
[NH3+]C1CC2(C1)CCCCN2C(=O)CCC1=NN=N[N-]1	REAL250004703826	1	39	0.0	-63.65	294.21	1.50	-62.15
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]CC12CCC2	REAL250004703827	0	36	0.0	-69.88	272.52	1.88	-68.00
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]CC12CCC2	REAL250004703827	1	36	0.0	-69.84	272.58	1.90	-67.94
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)C2(C1)CCOCC2	REAL250004703828	0	40	0.0	-78.35	294.26	0.39	-77.96
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)C2(C1)CCOCC2	REAL250004703828	1	40	0.0	-78.33	294.32	0.40	-77.93
O=C(CCC1=N[N-]N=N1)NC1(C2CCC[NH2+]C2)CC1	REAL250004703829	0	39	0.0	-70.05	297.64	1.96	-68.09
O=C(CCC1=NN=N[N-]1)NC1(C2CCC[NH2+]C2)CC1	REAL250004703829	1	39	0.0	-70.04	297.70	1.97	-68.07
CCN(CC(C)(C)C[NH3+])C(=O)CCC1=N[N-]N=N1	REAL250004703830	0	40	0.0	-70.74	297.55	2.02	-68.72
CCN(CC(C)(C)C[NH3+])C(=O)CCC1=NN=N[N-]1	REAL250004703830	1	40	0.0	-70.71	297.61	2.03	-68.68
O=C(CCC1=N[N-]N=N1)NCC1CC2COCC2[NH2+]1	REAL250004703832	0	37	0.0	-65.65	293.25	-0.75	-66.40
O=C(CCC1=NN=N[N-]1)NCC1CC2COCC2[NH2+]1	REAL250004703832	1	37	0.0	-65.65	293.31	-0.73	-66.38
[NH3+][C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1CC1CC1	REAL250004703833	0	39	0.0	-76.97	311.16	2.12	-74.85
[NH3+][C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1CC1CC1	REAL250004703833	1	39	0.0	-76.99	311.22	2.14	-74.85
O=C(CCC1=N[N-]N=N1)NC12CC[NH2+]C1CCCCC2	REAL250004703834	0	42	0.0	-68.68	292.19	2.55	-66.13
O=C(CCC1=NN=N[N-]1)NC12CC[NH2+]C1CCCCC2	REAL250004703834	1	42	0.0	-68.68	292.25	2.56	-66.12
O=C(CCC1=N[N-]N=N1)NCC12CC[NH2+]C1CCCC2	REAL250004703835	0	42	0.0	-64.78	309.46	2.05	-62.73
O=C(CCC1=NN=N[N-]1)NCC12CC[NH2+]C1CCCC2	REAL250004703835	1	42	0.0	-64.78	309.52	2.06	-62.72
COC(=O)[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1C[NH3+]	REAL250004703836	0	38	0.0	-69.40	311.24	0.67	-68.73
COC(=O)[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1C[NH3+]	REAL250004703836	1	38	0.0	-69.39	311.30	0.68	-68.71
CN1N=C([C@H]2CCC[NH2+]2)N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004703837	1	38	0.0	-60.34	315.09	3.58	-56.76
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)CC1C[NH3+]	REAL250004703838	0	38	0.0	-75.49	293.65	0.86	-74.63
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)CC1C[NH3+]	REAL250004703838	1	38	0.0	-75.52	293.71	0.88	-74.64
C[NH2+]CC1=CC=CC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004703839	0	38	0.0	-68.14	320.14	2.60	-65.54
C[NH2+]CC1=CC=CC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004703839	1	38	0.0	-68.15	320.20	2.61	-65.54
[NH3+]CCCCC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004703841	0	41	0.0	-74.29	336.82	2.96	-71.33
[NH3+]CCCCC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004703841	1	41	0.0	-74.27	336.88	2.97	-71.30
O=C(CCC1=N[N-]N=N1)NCC1C2C[NH2+]C1CCC2	REAL250004703842	0	39	0.0	-68.23	288.07	1.20	-67.03
O=C(CCC1=NN=N[N-]1)NCC1C2C[NH2+]C1CCC2	REAL250004703842	1	39	0.0	-68.26	288.13	1.22	-67.04
O=C(CCC1=N[N-]N=N1)NC1CC2(C1)CC[NH2+]CC2	REAL250004703843	0	39	0.0	-69.90	303.08	1.67	-68.23
O=C(CCC1=NN=N[N-]1)NC1CC2(C1)CC[NH2+]CC2	REAL250004703843	1	39	0.0	-69.89	303.14	1.68	-68.21
O=C(CCC1=N[N-]N=N1)NC1C2C[NH2+]CC1COC2	REAL250004703844	0	37	0.0	-62.42	279.85	0.13	-62.29
O=C(CCC1=NN=N[N-]1)NC1C2C[NH2+]CC1COC2	REAL250004703844	1	37	0.0	-62.44	279.91	0.15	-62.29
CC1(C)OC2(C[NH3+])CC1(NC(=O)CCC1=N[N-]N=N1)C2	REAL250004703845	0	40	0.0	-65.84	313.24	-1.35	-67.19
CC1(C)OC2(C[NH3+])CC1(NC(=O)CCC1=NN=N[N-]1)C2	REAL250004703845	1	40	0.0	-65.82	313.30	-1.34	-67.16
CN(CC1=C[NH2+]CCC1)C(=O)CCC1=N[N-]N=N1	REAL250004703846	0	36	0.0	-67.25	286.39	3.07	-64.18
CN(CC1=C[NH2+]CCC1)C(=O)CCC1=NN=N[N-]1	REAL250004703846	1	36	0.0	-67.27	286.44	3.08	-64.19
O=C(CCC1=N[N-]N=N1)NC1CC2(C1)CC[NH2+]C2	REAL250004703847	0	36	0.0	-68.89	287.51	0.96	-67.93
O=C(CCC1=NN=N[N-]1)NC1CC2(C1)CC[NH2+]C2	REAL250004703847	1	36	0.0	-68.89	287.57	0.98	-67.91
O=C(CCC1=N[N-]N=N1)NC1C[NH2+]CC2(CCC2)C1	REAL250004703848	0	39	0.0	-62.44	302.60	1.63	-60.81
O=C(CCC1=NN=N[N-]1)NC1C[NH2+]CC2(CCC2)C1	REAL250004703848	1	39	0.0	-62.47	302.65	1.65	-60.82
CC1(C)C[NH2+]CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004703849	0	38	0.0	-61.25	292.46	1.04	-60.21
CC1(C)C[NH2+]CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004703849	1	38	0.0	-61.27	292.52	1.06	-60.21
O=C(CCC1=N[N-]N=N1)N[C@H]1CCC[C@H]1N1CC[NH2+]CC1	REAL250004703851	0	44	0.0	-64.07	333.34	1.69	-62.38
O=C(CCC1=NN=N[N-]1)N[C@H]1CCC[C@H]1N1CC[NH2+]CC1	REAL250004703851	1	44	0.0	-64.08	333.40	1.70	-62.38
C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@@]1(C)C[NH3+]	REAL250004703852	0	38	0.0	-76.22	290.04	0.98	-75.24
C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@@]1(C)C[NH3+]	REAL250004703852	1	38	0.0	-76.20	290.10	0.99	-75.21
O=C(CCC1=N[N-]N=N1)N1C2CCCC1C[NH2+]CC2	REAL250004703853	0	39	0.0	-67.28	285.57	3.26	-64.02
O=C(CCC1=NN=N[N-]1)N1C2CCCC1C[NH2+]CC2	REAL250004703853	1	39	0.0	-67.32	285.62	3.28	-64.04
O=C(CCC1=N[N-]N=N1)NC1CCC2(CC[NH2+]C2)CC1	REAL250004703854	0	42	0.0	-70.69	316.63	2.00	-68.69
O=C(CCC1=NN=N[N-]1)NC1CCC2(CC[NH2+]C2)CC1	REAL250004703854	1	42	0.0	-70.69	316.69	2.02	-68.67
NC(=O)C1(NC(=O)CCC2=N[N-]N=N2)CC[NH2+]CC1	REAL250004703855	0	36	0.0	-73.33	284.63	-2.89	-76.22
NC(=O)C1(NC(=O)CCC2=NN=N[N-]2)CC[NH2+]CC1	REAL250004703855	1	36	0.0	-73.29	284.69	-2.88	-76.17
O=C(C1C[NH2+]CC12CC2)N1CCCCC1CC1=N[N-]N=N1	REAL250004703856	0	43	0.0	-66.54	310.86	4.02	-62.52
O=C(C1C[NH2+]CC12CC2)N1CCCCC1CC1=NN=N[N-]1	REAL250004703856	1	43	0.0	-66.51	310.90	4.04	-62.47
CC1[NH2+]CCCC1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703857	0	45	0.0	-45.76	306.99	4.10	-41.66
CC1[NH2+]CCCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703857	1	45	0.0	-46.04	306.88	4.11	-41.93
[NH3+]CCNCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703858	0	40	0.0	-78.24	305.70	-1.43	-79.67
[NH3+]CCNCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703858	1	40	0.0	-78.23	305.76	-1.42	-79.65
[NH3+]CC1(CC(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004703859	0	42	0.0	-40.59	303.73	2.98	-37.61
[NH3+]CC1(CC(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004703859	1	42	0.0	-40.51	303.70	2.99	-37.52
[NH3+][C@H]1C[C@@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703860	0	39	0.0	-77.23	292.39	1.73	-75.50
[NH3+][C@H]1C[C@@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703860	1	39	0.0	-77.22	292.46	1.73	-75.49
N#CCCCC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703861	0	42	0.0	-67.74	319.74	2.72	-65.02
N#CCCCC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703861	1	42	0.0	-67.76	319.79	2.74	-65.02
[NH3+][C@@H]1C[C@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703862	0	36	0.0	-69.78	271.98	1.49	-68.29
[NH3+][C@@H]1C[C@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703862	1	36	0.0	-69.78	272.03	1.50	-68.28
O=C(CC1CCC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703863	0	45	0.0	-67.25	317.79	4.41	-62.84
O=C(CC1CCC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703863	1	45	0.0	-67.29	317.82	4.41	-62.88
O=C(CC[NH2+]C1CC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703864	0	42	0.0	-72.03	320.77	3.88	-68.15
O=C(CC[NH2+]C1CC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703864	1	42	0.0	-72.04	320.83	3.90	-68.14
C[NH2+]C(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703865	0	38	0.0	-47.44	275.27	2.46	-44.98
C[NH2+]C(C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703865	1	38	0.0	-47.57	275.33	2.46	-45.11
[NH3+][C@@H]1CCC[C@H]1CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703866	0	45	0.0	-85.04	329.91	2.96	-82.08
[NH3+][C@@H]1CCC[C@H]1CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703866	1	45	0.0	-85.02	329.97	2.98	-82.04
O=C(C1CCC[NH2+]CC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703867	0	45	0.0	-64.49	313.12	4.07	-60.42
O=C(C1CCC[NH2+]CC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703867	1	45	0.0	-64.50	313.18	4.08	-60.42
C[NH+](C)CCC(N)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703868	0	46	0.0	-75.16	338.13	2.02	-73.14
C[NH+](C)CCC(N)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703868	1	46	0.0	-75.17	338.19	2.04	-73.13
C[NH2+][C@@H](C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703869	0	38	0.0	-56.56	277.46	2.43	-54.13
C[NH2+][C@@H](C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703869	1	38	0.0	-56.67	277.50	2.44	-54.23
O=C(C[C@H]1CC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703870	0	42	0.0	-66.99	309.96	3.13	-63.86
O=C(C[C@H]1CC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703870	1	42	0.0	-66.98	310.02	3.16	-63.82
CC(C)[NH2+]CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703871	0	41	0.0	-48.73	301.55	3.44	-45.29
CC(C)[NH2+]CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703871	1	41	0.0	-48.77	301.61	3.44	-45.33
CCC([NH2+]C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703872	0	41	0.0	-48.45	292.30	2.97	-45.48
CCC([NH2+]C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703872	1	41	0.0	-48.41	292.33	2.97	-45.44
CN1CC[NH2+]CC1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703873	0	44	0.0	-69.49	313.46	0.99	-68.50
CN1CC[NH2+]CC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703873	1	44	0.0	-69.47	313.51	1.01	-68.46
C#CC[NH2+]CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703874	1	37	0.0	-54.78	290.19	3.42	-51.36
CC(C)CCC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703875	0	47	0.0	-61.19	337.95	3.51	-57.68
CC(C)CCC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703875	1	47	0.0	-61.11	338.01	3.53	-57.58
C[C@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703876	0	38	0.0	-39.32	276.54	1.94	-37.38
C[C@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703876	1	38	0.0	-39.30	276.57	1.95	-37.35
[NH3+]C1CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703877	0	40	0.0	-87.60	293.54	2.43	-85.17
[NH3+]C1CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703877	1	40	0.0	-87.61	293.60	2.45	-85.16
O=C(C1CCCC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703878	0	45	0.0	-81.86	311.20	3.42	-78.44
O=C(C1CCCC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703878	1	45	0.0	-81.86	311.25	3.43	-78.43
CC(C)OC[C@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703879	0	45	0.0	-49.82	334.88	1.52	-48.30
[NH3+][C@H]1C[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703880	0	39	0.0	-75.99	291.71	1.69	-74.30
[NH3+][C@H]1C[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703880	1	39	0.0	-75.99	291.77	1.70	-74.29
[NH3+]C1(CC(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004703881	0	39	0.0	-51.84	292.74	2.09	-49.75
[NH3+]C1(CC(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004703881	1	39	0.0	-51.79	292.79	2.10	-49.69
O=C(C[C@@H]1CCC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703882	0	45	0.0	-47.01	319.88	4.39	-42.62
O=C(C[C@@H]1CCC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703882	1	45	0.0	-46.98	319.92	4.41	-42.57
O=C([C@@H]1C[C@H]2C[NH2+]C[C@H]21)N1CCCCC1CC1=N[N-]N=N1	REAL250004703883	0	43	0.0	-80.13	314.98	3.60	-76.53
O=C([C@@H]1C[C@H]2C[NH2+]C[C@H]21)N1CCCCC1CC1=NN=N[N-]1	REAL250004703883	1	43	0.0	-80.14	315.04	3.60	-76.54
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703884	0	43	0.0	-87.76	304.58	1.59	-86.17
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703884	1	43	0.0	-87.76	304.64	1.60	-86.16
[NH3+][C@H]1CC[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004703885	0	45	0.0	-79.51	320.46	3.08	-76.43
[NH3+][C@H]1CC[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004703885	1	45	0.0	-79.48	320.50	3.11	-76.37
O=C(C(F)C1CC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703887	0	42	0.0	-59.05	306.81	3.58	-55.47
O=C(C(F)C1CC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703887	1	42	0.0	-59.03	306.85	3.58	-55.45
C=C(Cl)CC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703888	0	39	0.0	-54.83	305.91	2.54	-52.29
C=C(Cl)CC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703888	1	39	0.0	-54.85	305.97	2.55	-52.30
[NH3+]CC(O)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703889	0	39	0.0	-69.87	292.88	-0.98	-70.85
[NH3+]CC(O)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703889	1	39	0.0	-69.88	292.93	-0.97	-70.85
CC[NH2+]C(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703890	0	41	0.0	-46.62	296.96	3.30	-43.32
CC[NH2+]C(C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703890	1	41	0.0	-46.80	297.01	3.30	-43.50
[NH3+][C@H](CO)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703891	0	36	0.0	-65.20	274.15	-3.08	-68.28
C[NH2+]C1CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703892	0	42	0.0	-72.50	313.23	3.49	-69.01
C[NH2+]C1CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703892	1	42	0.0	-72.53	313.29	3.50	-69.03
[NH3+][C@@H]1CCC[C@@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703893	0	45	0.0	-50.78	308.10	2.96	-47.82
[NH3+][C@@H]1CCC[C@@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703893	1	45	0.0	-50.80	308.12	2.97	-47.83
[NH3+]C1CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703894	0	39	0.0	-76.98	291.46	1.65	-75.33
[NH3+]C1CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703894	1	39	0.0	-76.97	291.52	1.66	-75.31
C[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703895	0	38	0.0	-63.83	283.47	1.40	-62.43
C[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703895	1	38	0.0	-63.81	283.53	1.41	-62.40
O=C(CC[NH2+]CC1CC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703896	0	45	0.0	-74.18	342.49	4.74	-69.44
O=C(CC[NH2+]CC1CC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703896	1	45	0.0	-74.19	342.55	4.75	-69.44
O=C(CN1CC[NH2+]CC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703897	0	44	0.0	-70.60	320.81	1.16	-69.44
O=C(CN1CC[NH2+]CC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703897	1	44	0.0	-70.58	320.87	1.17	-69.41
O=C([C@@H]1[C@H]2C[C@@H]1[NH2+]C2)N1CCCCC1CC1=N[N-]N=N1	REAL250004703899	0	40	0.0	-67.48	289.92	2.83	-64.65
O=C([C@@H]1[C@H]2C[C@@H]1[NH2+]C2)N1CCCCC1CC1=NN=N[N-]1	REAL250004703899	1	40	0.0	-67.51	289.98	2.83	-64.68
COCCC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703900	0	42	0.0	-63.51	311.06	0.50	-63.01
COCCC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703900	1	42	0.0	-63.52	311.11	0.51	-63.01
CC1(C)C[NH2+]CC1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703901	0	45	0.0	-57.14	313.14	3.61	-53.53
CC1(C)C[NH2+]CC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703901	1	45	0.0	-57.14	313.20	3.62	-53.52
CO[C@@H](C[NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703902	0	39	0.0	-78.73	289.98	0.36	-78.37
CO[C@@H](C[NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703902	1	39	0.0	-78.70	289.97	0.37	-78.33
C[NH2+][C@@H](CC(C)C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703903	0	47	0.0	-60.57	322.01	4.37	-56.20
C[NH2+][C@@H](CC(C)C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703903	1	47	0.0	-60.60	322.04	4.39	-56.21
[NH3+]CC12CC(C(=O)N3CCCCC3CC3=N[N-]N=N3)(C1)C2	REAL250004703905	0	43	0.0	-92.14	320.48	2.77	-89.37
[NH3+]CC12CC(C(=O)N3CCCCC3CC3=NN=N[N-]3)(C1)C2	REAL250004703905	1	43	0.0	-92.12	320.54	2.78	-89.34
CC1(C)C([NH3+])CC1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703906	0	45	0.0	-80.67	322.77	2.71	-77.96
CC1(C)C([NH3+])CC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703906	1	45	0.0	-80.68	322.83	2.74	-77.94
[NH3+][C@H]1CC[C@@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004703907	0	45	0.0	-39.07	304.68	3.17	-35.90
[NH3+][C@H]1CC[C@@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004703907	1	45	0.0	-39.01	304.71	3.17	-35.84
[NH3+]C(CO)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703908	0	36	0.0	-54.89	269.64	-2.63	-57.52
[NH3+]C[C@@H]1C[C@@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703909	0	39	0.0	-67.24	293.00	1.79	-65.45
[NH3+]C[C@@H]1C[C@@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703909	1	39	0.0	-67.25	293.06	1.79	-65.46
[NH3+]C(CC1CC1)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703911	0	42	0.0	-57.18	310.03	3.01	-54.17
[NH3+]C(CC1CC1)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703911	1	42	0.0	-57.17	310.08	3.01	-54.16
O=C(C1[C@@H]2C[NH2+]CC[C@H]12)N1CCCCC1CC1=N[N-]N=N1	REAL250004703912	0	43	0.0	-81.47	315.34	4.10	-77.37
O=C(C1[C@@H]2C[NH2+]CC[C@H]12)N1CCCCC1CC1=NN=N[N-]1	REAL250004703912	1	43	0.0	-81.53	315.40	4.11	-77.42
[NH3+]C1CC(CC(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703913	0	42	0.0	-71.58	313.78	2.46	-69.12
[NH3+]C1CC(CC(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703913	1	42	0.0	-71.57	313.85	2.49	-69.08
C[NH2+]CCCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703915	0	44	0.0	-66.63	327.26	4.26	-62.37
C[NH2+]CCCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703915	1	44	0.0	-66.62	327.31	4.27	-62.35
CSCC[C@@H]([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703916	0	42	0.0	-73.57	326.62	2.23	-71.34
CSCC[C@@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703916	1	42	0.0	-73.56	326.69	2.23	-71.33
C[NH2+]CC(O)C(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703917	0	45	0.0	-67.74	326.57	1.74	-66.00
C[NH2+]CC(O)C(C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703917	1	45	0.0	-67.77	326.62	1.74	-66.03
O=C(C1=CCC[NH2+]CC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703918	0	43	0.0	-81.83	301.65	3.65	-78.18
O=C(C1=CCC[NH2+]CC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703918	1	43	0.0	-81.83	301.70	3.67	-78.16
O=C([C@H]1C[C@H]2CC[C@@H]1[NH2+]2)N1CCCCC1CC1=N[N-]N=N1	REAL250004703919	0	43	0.0	-67.09	300.12	3.73	-63.36
O=C([C@H]1C[C@H]2CC[C@@H]1[NH2+]2)N1CCCCC1CC1=NN=N[N-]1	REAL250004703919	1	43	0.0	-67.13	300.16	3.75	-63.38
[NH3+][C@@H]1CCC[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703920	0	45	0.0	-67.62	319.02	2.85	-64.77
[NH3+][C@@H]1CCC[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703920	1	45	0.0	-67.65	319.07	2.86	-64.79
C[C@@H]1C[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)CC[NH2+]1	REAL250004703921	0	45	0.0	-69.84	320.65	4.04	-65.80
C[C@@H]1C[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)CC[NH2+]1	REAL250004703921	1	45	0.0	-69.84	320.71	4.05	-65.79
C[C@@H]1C[NH2+]C[C@H]1CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703922	0	45	0.0	-53.17	325.59	4.14	-49.03
C[C@@H]1C[NH2+]C[C@H]1CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703922	1	45	0.0	-53.19	325.65	4.15	-49.04
C=CCCCC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703923	0	45	0.0	-61.05	333.20	3.55	-57.50
C=CCCCC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703923	1	45	0.0	-61.05	333.25	3.56	-57.49
CC(C)(C[NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703924	0	44	0.0	-67.39	305.75	2.87	-64.52
CC(C)(C[NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703924	1	44	0.0	-67.46	305.84	2.89	-64.57
CCC(C)CC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703926	0	47	0.0	-59.33	334.27	3.37	-55.96
CCC(C)CC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703926	1	47	0.0	-59.34	334.32	3.39	-55.95
CC(C)(C)C([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703927	0	47	0.0	-37.43	325.17	3.71	-33.72
CC(C)(C)C([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703927	1	47	0.0	-37.44	325.20	3.71	-33.73
CCC[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703928	0	44	0.0	-64.29	323.42	2.96	-61.33
CCC[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703928	1	44	0.0	-64.30	323.48	2.98	-61.32
O=C(C[C@H]1CCC[NH2+]1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703929	0	42	0.0	-59.93	310.00	3.54	-56.39
O=C(C[C@H]1CCC[NH2+]1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703929	1	42	0.0	-59.90	310.06	3.57	-56.33
CCC[C@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703930	0	44	0.0	-64.49	324.24	2.83	-61.66
CCC[C@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703930	1	44	0.0	-64.54	324.30	2.84	-61.70
O=C(C[C@@H]1CCCC[NH2+]1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703931	0	45	0.0	-59.16	326.17	4.21	-54.95
O=C(C[C@@H]1CCCC[NH2+]1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703931	1	45	0.0	-59.19	326.24	4.22	-54.97
[NH3+][C@@H]1C[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)[C@H]2C[C@H]21	REAL250004703932	0	43	0.0	-86.19	316.21	2.71	-83.48
[NH3+][C@@H]1C[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)[C@H]2C[C@H]21	REAL250004703932	1	43	0.0	-86.18	316.27	2.72	-83.46
C=CCCC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703933	0	42	0.0	-62.00	311.70	2.77	-59.23
C=CCCC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703933	1	42	0.0	-61.98	311.75	2.78	-59.20
CCCC[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703934	0	47	0.0	-64.86	344.92	3.74	-61.12
CCCC[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703934	1	47	0.0	-64.88	344.98	3.76	-61.12
CCCC[C@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703935	0	47	0.0	-65.02	345.74	3.61	-61.41
CCCC[C@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703935	1	47	0.0	-65.06	345.81	3.62	-61.44
CC[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703936	0	41	0.0	-63.68	301.92	2.20	-61.48
CC[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703936	1	41	0.0	-63.65	301.98	2.21	-61.44
CC[C@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703937	0	41	0.0	-63.81	302.74	2.07	-61.74
CC[C@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703937	1	41	0.0	-63.90	302.81	2.07	-61.83
[NH3+]CC1CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)CO1	REAL250004703938	0	43	0.0	-74.98	317.60	0.41	-74.57
[NH3+]CC1CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)CO1	REAL250004703938	1	43	0.0	-74.99	317.66	0.43	-74.56
CC(C)C[C@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703939	0	47	0.0	-66.04	341.28	3.20	-62.84
CC(C)C[C@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703939	1	47	0.0	-66.07	341.34	3.21	-62.86
[NH3+][C@H]1C=CC[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703940	0	43	0.0	-76.78	310.03	2.88	-73.90
[NH3+][C@H]1C=CC[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703940	1	43	0.0	-76.80	310.08	2.90	-73.90
COC[C@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703941	0	39	0.0	-50.17	292.76	-0.20	-50.37
CC(C)C[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703942	0	47	0.0	-64.72	340.57	3.48	-61.24
CC(C)C[C@@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703942	1	47	0.0	-64.71	340.63	3.49	-61.22
O=C(C1=CC[NH2+]CCC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703943	0	43	0.0	-77.87	302.72	3.05	-74.82
O=C(C1=CC[NH2+]CCC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703943	1	43	0.0	-77.86	302.79	3.08	-74.78
CC(C)(C)[C@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703944	0	47	0.0	-36.50	325.10	3.73	-32.77
CC(C)(C)[C@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703944	1	47	0.0	-36.45	325.12	3.74	-32.71
O=C(N1CCCCC1CC1=N[N-]N=N1)C1(F)CCC[NH2+]C1	REAL250004703945	0	42	0.0	-74.22	301.52	3.30	-70.92
O=C(N1CCCCC1CC1=NN=N[N-]1)C1(F)CCC[NH2+]C1	REAL250004703945	1	42	0.0	-74.26	301.57	3.32	-70.94
O=C(C[C@H]1CCCC[NH2+]1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703946	0	45	0.0	-36.11	318.49	4.85	-31.26
O=C(C[C@H]1CCCC[NH2+]1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703946	1	45	0.0	-36.10	318.52	4.86	-31.24
NC(=O)C[C@H]([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703947	1	39	0.0	-51.85	293.62	-2.36	-54.21
NC(=O)C[C@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703947	1	39	0.0	-51.87	293.67	-2.37	-54.24
CC[C@H](C)[C@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703948	0	47	0.0	-57.26	332.96	3.65	-53.61
CC[C@H](C)[C@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703948	1	47	0.0	-57.25	333.01	3.66	-53.59
COC(=O)C[C@@H]([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703949	0	41	0.0	-63.81	315.05	1.04	-62.77
COC(=O)C[C@@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703949	1	41	0.0	-63.82	315.11	1.04	-62.78
O=C(C1C2[NH2+]CCOC21)N1CCCCC1CC1=N[N-]N=N1	REAL250004703950	1	41	0.0	-50.75	291.40	2.07	-48.68
O=C(C1C2[NH2+]CCOC21)N1CCCCC1CC1=NN=N[N-]1	REAL250004703950	1	41	0.0	-50.76	291.45	2.08	-48.68
COC[C@H]([NH3+])CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703951	0	42	0.0	-64.03	317.19	0.39	-63.64
COC[C@H]([NH3+])CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703951	1	42	0.0	-64.03	317.25	0.40	-63.63
O=C(C1C2CCC[NH2+]C21)N1CCCCC1CC1=N[N-]N=N1	REAL250004703952	0	43	0.0	-68.78	291.68	4.57	-64.21
O=C(C1C2CCC[NH2+]C21)N1CCCCC1CC1=NN=N[N-]1	REAL250004703952	1	43	0.0	-68.78	291.75	4.58	-64.20
[NH3+]C(C(=O)N1CCCCC1CC1=N[N-]N=N1)C1CC1	REAL250004703953	0	39	0.0	-61.17	285.82	2.39	-58.78
[NH3+]C(C(=O)N1CCCCC1CC1=NN=N[N-]1)C1CC1	REAL250004703953	1	39	0.0	-61.15	285.87	2.41	-58.74
[NH3+]C1CCOC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703954	0	43	0.0	-60.23	303.12	1.30	-58.93
[NH3+]C1CCOC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703954	1	43	0.0	-60.22	303.16	1.30	-58.92
CC(CC[NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703955	0	41	0.0	-64.90	296.98	1.98	-62.92
CC(CC[NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703955	1	41	0.0	-65.01	297.04	1.98	-63.03
O=C(CC[C@H]1CCC[NH2+]1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703956	0	45	0.0	-75.66	333.18	4.16	-71.50
O=C(CC[C@H]1CCC[NH2+]1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703956	1	45	0.0	-75.64	333.25	4.18	-71.46
C[NH2+][C@H](C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703957	0	38	0.0	-53.32	277.23	2.39	-50.93
C[NH2+][C@H](C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703957	1	38	0.0	-53.31	277.28	2.40	-50.91
CCCC[C@@H]([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703958	0	44	0.0	-69.86	324.88	2.55	-67.31
CCCC[C@@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703958	1	44	0.0	-69.84	324.95	2.55	-67.29
[NH3+][C@@H]1CC[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703961	0	42	0.0	-70.24	301.27	2.44	-67.80
[NH3+][C@@H]1CC[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703961	1	42	0.0	-70.22	301.32	2.46	-67.76
O=C(C1=CC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703962	0	37	0.0	-69.47	275.57	2.37	-67.10
O=C(C1=CC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703962	1	37	0.0	-69.47	275.63	2.37	-67.10
O=C(C1=CCC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703963	0	40	0.0	-66.12	288.76	3.09	-63.03
O=C(C1=CCC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703963	1	40	0.0	-66.06	288.82	3.10	-62.96
C=CCC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703964	0	39	0.0	-58.62	290.63	1.98	-56.64
C=CCC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703964	1	39	0.0	-58.64	290.68	1.99	-56.65
C[C@@H](O)[C@H]([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703965	0	39	0.0	-74.08	288.15	-1.88	-75.96
C[C@@H](O)[C@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703965	1	39	0.0	-74.12	288.21	-1.86	-75.98
C[C@@H](O)[C@H]([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703966	0	39	0.0	-74.08	288.15	-1.88	-75.96
C[C@@H](O)[C@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703966	1	39	0.0	-74.12	288.21	-1.86	-75.98
O=C([C@H]1CCC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703967	0	42	0.0	-64.81	300.30	3.35	-61.46
O=C([C@H]1CCC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703967	1	42	0.0	-64.81	300.33	3.35	-61.46
O=C(CO[C@@H]1CC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703968	0	43	0.0	-69.90	321.04	3.08	-66.82
O=C(CO[C@@H]1CC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703968	1	43	0.0	-69.85	321.09	3.08	-66.77
CC1C[NH2+]CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703969	0	45	0.0	-49.07	313.24	3.98	-45.09
CC1C[NH2+]CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703969	1	45	0.0	-49.00	313.28	4.01	-44.99
C[C@H]1[NH2+]CCC[C@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703970	0	45	0.0	-47.79	305.74	4.13	-43.66
C[C@H]1[NH2+]CCC[C@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703970	1	45	0.0	-44.58	306.91	4.06	-40.52
C[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703971	0	45	0.0	-76.77	320.44	3.90	-72.87
C[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703971	1	45	0.0	-76.77	320.49	3.92	-72.85
[NH3+]CCSCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703972	0	39	0.0	-75.21	307.05	2.21	-73.00
[NH3+]CCSCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703972	1	39	0.0	-75.26	307.10	2.22	-73.04
[NH3+][C@H](CC(=O)N1CCCCC1CC1=N[N-]N=N1)C1CC1	REAL250004703973	0	42	0.0	-63.69	310.26	3.03	-60.66
[NH3+][C@H](CC(=O)N1CCCCC1CC1=NN=N[N-]1)C1CC1	REAL250004703973	1	42	0.0	-63.65	310.32	3.06	-60.59
[NH3+][C@@H](CC(=O)N1CCCCC1CC1=N[N-]N=N1)C1CC1	REAL250004703974	0	42	0.0	-44.68	305.21	3.53	-41.15
[NH3+][C@@H](CC(=O)N1CCCCC1CC1=NN=N[N-]1)C1CC1	REAL250004703974	1	42	0.0	-44.65	305.24	3.55	-41.10
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703975	0	42	0.0	-54.29	311.76	4.03	-50.26
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703975	1	42	0.0	-54.28	311.81	4.04	-50.24
C[C@@H]1CC[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C[NH2+]1	REAL250004703976	0	45	0.0	-65.92	313.79	4.00	-61.92
C[C@@H]1CC[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C[NH2+]1	REAL250004703976	1	45	0.0	-65.92	313.84	4.01	-61.91
[NH3+]CCOCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703977	0	42	0.0	-70.41	317.45	1.05	-69.36
[NH3+]CCOCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703977	1	42	0.0	-70.40	317.50	1.06	-69.34
O=C(C[C@@H]1C[NH2+]C[C@H]1O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703978	0	43	0.0	-73.40	320.91	-0.26	-73.66
O=C(C[C@@H]1C[NH2+]C[C@H]1O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703978	1	43	0.0	-73.41	320.98	-0.25	-73.66
[NH3+]C[C@@H]1C[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)CO1	REAL250004703979	0	43	0.0	-64.19	314.60	0.86	-63.33
[NH3+]C[C@@H]1C[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)CO1	REAL250004703979	1	43	0.0	-64.18	314.65	0.86	-63.32
O=C(CO[C@H]1CC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703981	0	43	0.0	-76.48	325.94	2.88	-73.60
O=C(CO[C@H]1CC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703981	1	43	0.0	-76.47	326.01	2.90	-73.57
CC(C)([NH3+])C=CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703982	0	42	0.0	-74.46	311.89	2.75	-71.71
CC(C)([NH3+])C=CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703982	1	42	0.0	-74.43	311.95	2.77	-71.66
[NH3+][C@H]1C[C@@H](CCC(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703983	0	45	0.0	-76.00	332.05	3.62	-72.38
[NH3+][C@H]1C[C@@H](CCC(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703983	1	45	0.0	-76.00	332.10	3.62	-72.38
[NH3+]CC1CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703984	0	42	0.0	-81.62	312.99	2.41	-79.21
[NH3+]CC1CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703984	1	42	0.0	-81.65	313.06	2.43	-79.22
CCC([NH3+])CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703986	0	44	0.0	-66.06	320.44	3.14	-62.92
CCC([NH3+])CCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703986	1	44	0.0	-66.05	320.49	3.14	-62.91
[NH3+]C1(CCC(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004703987	0	42	0.0	-73.36	311.09	3.11	-70.25
[NH3+]C1(CCC(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004703987	1	42	0.0	-73.35	311.15	3.11	-70.24
CC[NH2+]CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703988	0	41	0.0	-59.14	305.94	3.53	-55.61
CC[NH2+]CCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703988	1	41	0.0	-59.10	305.99	3.53	-55.57
[NH3+][C@@H]1CCC[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703989	0	45	0.0	-67.62	319.02	2.85	-64.77
[NH3+][C@@H]1CCC[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703989	1	45	0.0	-67.65	319.07	2.86	-64.79
O=C(C[C@H]1CCC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004703990	0	45	0.0	-44.44	317.62	4.40	-40.04
O=C(C[C@H]1CCC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004703990	1	45	0.0	-44.37	317.65	4.40	-39.97
CO[C@H](C)[C@H]([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703991	0	42	0.0	-69.07	311.37	0.28	-68.79
CO[C@H](C)[C@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703991	1	42	0.0	-69.12	311.43	0.30	-68.82
CC(C(=O)N1CCCCC1CC1=N[N-]N=N1)C1CC[NH2+]C1	REAL250004703992	0	45	0.0	-52.49	317.65	3.62	-48.87
CC(C(=O)N1CCCCC1CC1=NN=N[N-]1)C1CC[NH2+]C1	REAL250004703992	1	45	0.0	-52.52	317.67	3.62	-48.90
[NH3+]CCC(F)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703993	0	38	0.0	-76.46	288.85	1.56	-74.90
[NH3+]CCC(F)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703993	1	38	0.0	-76.49	288.90	1.57	-74.92
CCOCCC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703994	0	45	0.0	-63.70	332.92	1.47	-62.23
CCOCCC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703994	1	45	0.0	-63.70	332.97	1.48	-62.22
C=CC[NH2+]CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703995	0	42	0.0	-58.62	318.74	4.08	-54.54
C=CC[NH2+]CCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703995	1	42	0.0	-58.64	318.79	4.09	-54.55
CC(C)(C)CC([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703996	0	47	0.0	-54.59	327.75	3.37	-51.22
CC(C)(C)CC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703996	1	47	0.0	-54.66	327.74	3.38	-51.28
[NH3+][C@H]1CCC[C@@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004703997	0	45	0.0	-72.25	320.40	3.10	-69.15
[NH3+][C@H]1CCC[C@@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004703997	1	45	0.0	-72.25	320.45	3.11	-69.14
[NH3+]CC1=CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=NO1	REAL250004704000	1	38	0.0	-79.49	295.52	1.51	-77.98
[NH3+]CC1=CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=NO1	REAL250004704000	1	38	0.0	-79.52	295.57	1.52	-78.00
[NH3+][C@H]1C[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004704001	0	39	0.0	-75.99	291.71	1.69	-74.30
[NH3+][C@H]1C[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004704001	1	39	0.0	-75.99	291.77	1.70	-74.29
CCOCC([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004704003	0	42	0.0	-53.99	313.75	0.75	-53.24
CC1(CC(=O)N2CCCCC2CC2=N[N-]N=N2)CC[NH2+]C1	REAL250004704004	0	45	0.0	-58.54	315.74	4.04	-54.50
CC1(CC(=O)N2CCCCC2CC2=NN=N[N-]2)CC[NH2+]C1	REAL250004704004	1	45	0.0	-58.55	315.77	4.07	-54.48
CC1(C(=O)N2CCCCC2CC2=N[N-]N=N2)CC([NH3+])C1	REAL250004704005	0	42	0.0	-62.07	301.64	2.05	-60.02
CC1(C(=O)N2CCCCC2CC2=NN=N[N-]2)CC([NH3+])C1	REAL250004704005	1	42	0.0	-62.09	301.70	2.05	-60.04
[NH3+]C1CC2(C[C@@H]2C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004704006	0	43	0.0	-72.65	322.03	3.02	-69.63
[NH3+]C1CC2(C[C@@H]2C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004704006	1	43	0.0	-72.68	322.10	3.02	-69.66
C[C@@H]1C[NH2+]C[C@@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)O1	REAL250004704008	0	43	0.0	-49.71	304.32	2.50	-47.21
C[C@@H]1C[NH2+]C[C@@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)O1	REAL250004704008	1	43	0.0	-49.67	304.35	2.51	-47.16
[NH3+]CC1=CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=NN1	REAL250004704009	0	39	0.0	-79.53	299.98	0.37	-79.16
[NH3+]CC1=CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=NN1	REAL250004704009	1	39	0.0	-79.54	300.03	0.39	-79.15
O=C(CC1CCCC[NH2+]1)N1CCCCC1CC1=N[N-]N=N1	REAL250004704010	0	45	0.0	-59.94	326.39	4.23	-55.71
O=C(CC1CCCC[NH2+]1)N1CCCCC1CC1=NN=N[N-]1	REAL250004704010	1	45	0.0	-59.95	326.45	4.25	-55.70
CC12CC(C(=O)N3CCCCC3CC3=NN=N[N-]3)(C1)[NH2+]C2	REAL250004704011	0	43	0.0	-51.12	303.58	4.26	-46.86
CCSC[C@H]([NH3+])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004704012	0	42	0.0	-49.24	323.66	2.81	-46.43
CCSC[C@H]([NH3+])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004704012	1	42	0.0	-49.21	323.70	2.82	-46.39
[NH3+][C@@H](CF)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004704013	1	35	0.0	-52.98	265.61	0.82	-52.16
CC(C[NH3+])C(F)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004704014	0	41	0.0	-75.26	298.19	2.14	-73.12
CC(C[NH3+])C(F)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004704014	1	41	0.0	-75.29	298.23	2.15	-73.14
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004704015	0	42	0.0	-35.87	295.77	3.42	-32.45
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004704015	1	42	0.0	-35.79	295.80	3.43	-32.36
CC1(C)[NH2+]CCC1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004704016	0	45	0.0	-61.49	313.41	3.72	-57.77
CC1(C)[NH2+]CCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004704016	1	45	0.0	-61.52	313.47	3.74	-57.78
[NH3+]C[C@@]1(F)C[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004704017	0	42	0.0	-91.28	318.15	2.30	-88.98
[NH3+]C[C@@]1(F)C[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004704017	1	42	0.0	-91.26	318.21	2.31	-88.95
[NH3+]C[C@@]1(F)C[C@@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004704018	0	42	0.0	-77.15	319.94	2.43	-74.72
[NH3+]C[C@@]1(F)C[C@@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004704018	1	42	0.0	-77.14	320.00	2.44	-74.70
[NH3+][C@@H]1C[C@]2(C(=O)N3CCCCC3CC3=N[N-]N=N3)C[C@H]12	REAL250004704019	0	40	0.0	-87.37	303.16	2.24	-85.13
[NH3+][C@@H]1C[C@]2(C(=O)N3CCCCC3CC3=NN=N[N-]3)C[C@H]12	REAL250004704019	1	40	0.0	-87.36	303.22	2.25	-85.11
O=C(C1C=CC[NH2+]C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004704020	0	40	0.0	-72.32	295.67	2.81	-69.51
O=C(C1C=CC[NH2+]C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004704020	1	40	0.0	-72.30	295.73	2.83	-69.47
CC1CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C[NH2+]1	REAL250004704021	0	42	0.0	-57.11	302.55	3.32	-53.79
CC1CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C[NH2+]1	REAL250004704021	1	42	0.0	-57.13	302.60	3.33	-53.80
CC([NH3+])C(NC(=O)CCC1=N[N-]N=N1)C1CCCCC1	REAL250004704024	0	44	0.0	-69.52	323.71	1.87	-67.65
CC([NH3+])C(NC(=O)CCC1=NN=N[N-]1)C1CCCCC1	REAL250004704024	1	44	0.0	-69.49	323.77	1.88	-67.61
C=CCC1(NC(=O)CCC2=N[N-]N=N2)CC2CCC(C1)[NH2+]2	REAL250004704025	0	43	0.0	-66.14	309.10	3.44	-62.70
C=CCC1(NC(=O)CCC2=NN=N[N-]2)CC2CCC(C1)[NH2+]2	REAL250004704025	1	43	0.0	-66.18	309.16	3.45	-62.73
[NH3+]CC1CCC2(CCC2)C1NC(=O)CCC1=N[N-]N=N1	REAL250004704026	0	42	0.0	-62.49	320.03	1.84	-60.65
[NH3+]CC1CCC2(CCC2)C1NC(=O)CCC1=NN=N[N-]1	REAL250004704026	1	42	0.0	-62.49	320.08	1.86	-60.63
O=C(CCC1=N[N-]N=N1)N[C@H]1CC[C@@H](O)C[NH2+]C1	REAL250004704027	0	36	0.0	-64.87	279.92	-2.76	-67.63
O=C(CCC1=NN=N[N-]1)N[C@H]1CC[C@@H](O)C[NH2+]C1	REAL250004704027	1	36	0.0	-64.88	279.98	-2.74	-67.62
CC1C[NH2+]C(C)CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004704028	0	38	0.0	-60.42	278.53	2.92	-57.50
CC1C[NH2+]C(C)CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004704028	1	38	0.0	-60.42	278.59	2.94	-57.48
O=C(CCC1=N[N-]N=N1)NCCC1(O)CC[NH2+]CC1	REAL250004704029	0	39	0.0	-67.19	303.86	-1.82	-69.01
O=C(CCC1=NN=N[N-]1)NCCC1(O)CC[NH2+]CC1	REAL250004704029	1	39	0.0	-67.18	303.91	-1.81	-68.99
CN1CC[NH2+]C(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004704030	0	37	0.0	-62.13	293.38	-1.59	-63.72
CN1CC[NH2+]C(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004704030	1	37	0.0	-62.17	293.43	-1.58	-63.75
[NH3+]C1CCN(C(=O)CCC2=N[N-]N=N2)CCC1(F)F	REAL250004704031	0	35	0.0	-65.53	274.56	0.90	-64.63
[NH3+]C1CCN(C(=O)CCC2=NN=N[N-]2)CCC1(F)F	REAL250004704031	1	35	0.0	-65.56	274.62	0.92	-64.64
CN(C(=O)CCC1=N[N-]N=N1)C1(C[NH3+])CCOC1	REAL250004704032	0	36	0.0	-69.15	277.42	-0.93	-70.08
CN(C(=O)CCC1=NN=N[N-]1)C1(C[NH3+])CCOC1	REAL250004704032	1	36	0.0	-69.16	277.48	-0.92	-70.08
O=C(CCC1=N[N-]N=N1)N1CC(=O)CC12C[NH2+]C2	REAL250004704033	0	32	0.0	-66.08	263.32	0.07	-66.01
O=C(CCC1=NN=N[N-]1)N1CC(=O)CC12C[NH2+]C2	REAL250004704033	1	32	0.0	-66.08	263.38	0.09	-65.99
[NH3+]CC1=CC=C2C(=C1)CCC2NC(=O)CCC1=N[N-]N=N1	REAL250004704034	0	39	0.0	-74.44	319.19	1.91	-72.53
[NH3+]CC1=CC=C2C(=C1)CCC2NC(=O)CCC1=NN=N[N-]1	REAL250004704034	1	39	0.0	-74.43	319.25	1.93	-72.50
O=C(CCC1=N[N-]N=N1)NC1CCC2C[NH2+]CCC2C1	REAL250004704035	0	42	0.0	-71.33	320.03	2.29	-69.04
O=C(CCC1=NN=N[N-]1)NC1CCC2C[NH2+]CCC2C1	REAL250004704035	1	42	0.0	-71.30	320.09	2.30	-69.00
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)C2(CCOC2)C1	REAL250004704036	0	37	0.0	-83.22	288.62	0.24	-82.98
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)C2(CCOC2)C1	REAL250004704036	1	37	0.0	-83.20	288.68	0.25	-82.95
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)C2(CCC2)C1	REAL250004704037	0	36	0.0	-78.46	281.01	1.10	-77.36
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)C2(CCC2)C1	REAL250004704037	1	36	0.0	-78.51	281.07	1.12	-77.39
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)C2(C1)CCCCC2	REAL250004704038	0	42	0.0	-75.46	302.51	1.93	-73.53
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)C2(C1)CCCCC2	REAL250004704038	1	42	0.0	-75.45	302.57	1.94	-73.51
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)C2(CCCC2)C1	REAL250004704039	0	39	0.0	-77.80	294.21	1.85	-75.95
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)C2(CCCC2)C1	REAL250004704039	1	39	0.0	-77.80	294.26	1.87	-75.93
O=C(CCC1=N[N-]N=N1)NC1C[NH2+]CC2(CC2)C1	REAL250004704040	0	36	0.0	-61.72	289.74	1.26	-60.46
O=C(CCC1=NN=N[N-]1)NC1C[NH2+]CC2(CC2)C1	REAL250004704040	1	36	0.0	-61.70	289.80	1.28	-60.42
[NH3+]C[C@@H]1CCC[C@H](CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004704041	0	41	0.0	-74.28	316.90	1.10	-73.18
[NH3+]C[C@@H]1CCC[C@H](CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004704041	1	41	0.0	-74.33	316.95	1.12	-73.21
O=C(CCC1=N[N-]N=N1)NC1CC2C[NH2+]CC2C1	REAL250004704042	0	36	0.0	-69.92	282.23	0.90	-69.02
O=C(CCC1=NN=N[N-]1)NC1CC2C[NH2+]CC2C1	REAL250004704042	1	36	0.0	-69.96	282.29	0.91	-69.05
[NH3+]CC12CC(NC(=O)CCC3=N[N-]N=N3)(C1)C1(COC1)O2	REAL250004704043	0	39	0.0	-68.77	314.06	-3.29	-72.06
[NH3+]CC12CC(NC(=O)CCC3=NN=N[N-]3)(C1)C1(COC1)O2	REAL250004704043	1	39	0.0	-68.76	314.12	-3.27	-72.03
C=CCC1(NC(=O)CCC2=N[N-]N=N2)CC[NH2+]C1	REAL250004704044	0	36	0.0	-67.28	287.38	1.11	-66.17
C=CCC1(NC(=O)CCC2=NN=N[N-]2)CC[NH2+]C1	REAL250004704044	1	36	0.0	-67.31	287.44	1.12	-66.19
O=C(CCC1=N[N-]N=N1)NC12CCCC1[NH2+]CCC2	REAL250004704045	0	39	0.0	-66.81	291.57	2.25	-64.56
O=C(CCC1=NN=N[N-]1)NC12CCCC1[NH2+]CCC2	REAL250004704045	1	39	0.0	-66.77	291.62	2.26	-64.51
COC(=O)C1(C[NH3+])CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004704046	0	41	0.0	-78.50	314.08	1.37	-77.13
COC(=O)C1(C[NH3+])CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004704046	1	41	0.0	-78.48	314.15	1.38	-77.10
O=C(CCC1=N[N-]N=N1)NCC1(F)CC[NH2+]CC1	REAL250004704047	0	35	0.0	-70.01	282.14	0.75	-69.26
O=C(CCC1=NN=N[N-]1)NCC1(F)CC[NH2+]CC1	REAL250004704047	1	35	0.0	-69.98	282.20	0.76	-69.22
CC(C)(NC(=O)CCC1=N[N-]N=N1)C1CC[NH2+]CC1	REAL250004704048	0	41	0.0	-70.53	300.61	1.57	-68.96
CC(C)(NC(=O)CCC1=NN=N[N-]1)C1CC[NH2+]CC1	REAL250004704048	1	41	0.0	-70.54	300.67	1.58	-68.96
[NH3+]CC12CC(NC(=O)CCC3=N[N-]N=N3)(C1)CO2	REAL250004704049	0	34	0.0	-71.00	279.17	-2.51	-73.51
[NH3+]CC12CC(NC(=O)CCC3=NN=N[N-]3)(C1)CO2	REAL250004704049	1	34	0.0	-71.06	279.23	-2.49	-73.55
C=CCC1(NC(=O)CCC2=N[N-]N=N2)CCC[NH2+]C1	REAL250004704050	0	39	0.0	-59.22	299.31	2.31	-56.91
C=CCC1(NC(=O)CCC2=NN=N[N-]2)CCC[NH2+]C1	REAL250004704050	1	39	0.0	-59.22	299.36	2.33	-56.89
[NH3+]CC12CC(NC(=O)CCC3=N[N-]N=N3)(C1)C1(CCC1)O2	REAL250004704051	0	41	0.0	-66.77	323.97	-0.54	-67.31
[NH3+]CC12CC(NC(=O)CCC3=NN=N[N-]3)(C1)C1(CCC1)O2	REAL250004704051	1	41	0.0	-66.75	324.03	-0.53	-67.28
C=CCC1(NC(=O)CCC2=N[N-]N=N2)CC[NH2+]CC1	REAL250004704052	0	39	0.0	-69.33	299.25	2.21	-67.12
C=CCC1(NC(=O)CCC2=NN=N[N-]2)CC[NH2+]CC1	REAL250004704052	1	39	0.0	-69.35	299.31	2.22	-67.13
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]CC1C1CCC1	REAL250004704053	0	39	0.0	-70.86	286.26	2.63	-68.23
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]CC1C1CCC1	REAL250004704053	1	39	0.0	-70.87	286.31	2.65	-68.22
C[NH2+]CCOC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004704054	0	39	0.0	-65.07	323.52	2.16	-62.91
C[NH2+]CCOC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004704054	1	39	0.0	-65.09	323.58	2.17	-62.92
O=C(CCC1=N[N-]N=N1)NC1=CC=C2CCC[NH2+]CC2=C1	REAL250004704055	0	39	0.0	-61.07	307.68	3.20	-57.87
O=C(CCC1=NN=N[N-]1)NC1=CC=C2CCC[NH2+]CC2=C1	REAL250004704055	1	39	0.0	-61.10	307.73	3.22	-57.88
C[C@@H]([NH3+])C1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004704056	0	35	0.0	-75.81	290.03	1.33	-74.48
C[C@@H]([NH3+])C1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004704056	1	35	0.0	-75.83	290.09	1.35	-74.48
[NH3+]C1CCN(C2CCN(C(=O)CCC3=N[N-]N=N3)C2)CC1	REAL250004704057	0	44	0.0	-74.20	336.86	0.12	-74.08
[NH3+]C1CCN(C2CCN(C(=O)CCC3=NN=N[N-]3)C2)CC1	REAL250004704057	1	44	0.0	-74.18	336.92	0.13	-74.05
O=C(CCC1=N[N-]N=N1)N1CCC(N2CC[NH2+]CC2)CC1	REAL250004704058	0	44	0.0	-69.26	326.04	1.08	-68.18
O=C(CCC1=NN=N[N-]1)N1CCC(N2CC[NH2+]CC2)CC1	REAL250004704058	1	44	0.0	-69.30	326.11	1.10	-68.20
CC1(C)CCC(NC(=O)CCC2=N[N-]N=N2)C(C[NH3+])C1	REAL250004704059	0	44	0.0	-74.51	329.50	1.53	-72.98
CC1(C)CCC(NC(=O)CCC2=NN=N[N-]2)C(C[NH3+])C1	REAL250004704059	1	44	0.0	-74.50	329.56	1.54	-72.96
CCCC1([NH3+])CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004704060	0	41	0.0	-71.34	304.11	1.85	-69.49
CCCC1([NH3+])CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004704060	1	41	0.0	-71.32	304.17	1.86	-69.46
[NH3+]C1CCN(C(=O)CCC2=N[N-]N=N2)CC12CCC2	REAL250004704061	0	39	0.0	-75.74	291.70	1.94	-73.80
[NH3+]C1CCN(C(=O)CCC2=NN=N[N-]2)CC12CCC2	REAL250004704061	1	39	0.0	-75.76	291.76	1.95	-73.81
CC1(C[NH3+])CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004704062	0	38	0.0	-68.94	284.69	1.63	-67.31
CC1(C[NH3+])CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004704062	1	38	0.0	-68.89	284.74	1.65	-67.24
NC(=O)C1([NH3+])CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004704063	0	36	0.0	-81.30	280.37	-3.33	-84.63
NC(=O)C1([NH3+])CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004704063	1	36	0.0	-81.30	280.43	-3.32	-84.62
[NH3+]C1CCCC12CCN(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004704064	0	42	0.0	-71.35	306.04	2.45	-68.90
[NH3+]C1CCCC12CCN(C(=O)CCC1=NN=N[N-]1)CC2	REAL250004704064	1	42	0.0	-71.39	306.09	2.46	-68.93
[NH3+]CCOC1=CC=NC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004704065	0	35	0.0	-79.34	298.03	-0.04	-79.38
[NH3+]CCOC1=CC=NC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004704065	1	35	0.0	-79.33	298.08	-0.02	-79.35
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]CC1C1=CNN=C1	REAL250004704067	1	36	0.0	-74.53	286.47	0.15	-74.38
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]CC1C1=CNN=C1	REAL250004704067	1	36	0.0	-74.52	286.53	0.17	-74.35
O=C(CCC1=NN=N[N-]1)NC1CCNC2=[NH+]C=CC=C21	REAL250004704069	1	35	0.0	-54.87	284.68	1.44	-53.43
O=C(CCC1=NN=N[N-]1)NC1=CN(CC2CCC[NH2+]2)N=C1	REAL250004704070	0	39	0.0	-60.68	315.67	1.82	-58.86
O=C(CCC1=N[N-]N=N1)NC1=CN(CC2CCC[NH2+]2)N=C1	REAL250004704070	1	39	0.0	-60.69	315.61	1.81	-58.88
CN(CC1COCC[NH2+]1)C(=O)CCC1=N[N-]N=N1	REAL250004704071	0	36	0.0	-50.95	282.49	0.93	-50.02
CN(CC1COCC[NH2+]1)C(=O)CCC1=NN=N[N-]1	REAL250004704071	1	36	0.0	-50.97	282.55	0.95	-50.02
CC1(C[NH3+])CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004704072	0	38	0.0	-74.75	282.28	1.19	-73.56
CC1(C[NH3+])CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004704072	1	38	0.0	-74.78	282.33	1.20	-73.58
O=C(CCC1=N[N-]N=N1)NC1CC1C1CCC[NH2+]C1	REAL250004704073	0	39	0.0	-60.97	303.91	2.80	-58.17
O=C(CCC1=NN=N[N-]1)NC1CC1C1CCC[NH2+]C1	REAL250004704073	1	39	0.0	-60.95	303.97	2.82	-58.13
[NH3+]CC1CC2CC1CC2NC(=O)CCC1=N[N-]N=N1	REAL250004704074	0	39	0.0	-71.14	298.45	0.60	-70.54
[NH3+]CC1CC2CC1CC2NC(=O)CCC1=NN=N[N-]1	REAL250004704074	1	39	0.0	-71.18	298.50	0.61	-70.57
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)C2(C1)CCCOC2	REAL250004704075	0	40	0.0	-78.40	297.92	0.97	-77.43
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)C2(C1)CCCOC2	REAL250004704075	1	40	0.0	-78.41	297.98	0.98	-77.43
O=C(CCC1=N[N-]N=N1)NC1CCCC2C[NH2+]CC21	REAL250004704076	0	39	0.0	-68.89	297.04	2.03	-66.86
O=C(CCC1=NN=N[N-]1)NC1CCCC2C[NH2+]CC21	REAL250004704076	1	39	0.0	-68.93	297.09	2.05	-66.88
O=C(CCC1=N[N-]N=N1)NC1C[NH2+]CCC12CCOCC2	REAL250004704077	0	43	0.0	-66.12	312.67	0.80	-65.32
O=C(CCC1=NN=N[N-]1)NC1C[NH2+]CCC12CCOCC2	REAL250004704077	1	43	0.0	-66.11	312.73	0.82	-65.29
CN(C(=O)CCC1=N[N-]N=N1)C1CCCC([NH3+])C1	REAL250004704078	0	38	0.0	-71.95	292.54	1.41	-70.54
CN(C(=O)CCC1=NN=N[N-]1)C1CCCC([NH3+])C1	REAL250004704078	1	38	0.0	-71.97	292.59	1.43	-70.54
CC1OC2(C[NH3+])CC1(NC(=O)CCC1=N[N-]N=N1)C2	REAL250004704079	0	37	0.0	-71.20	297.33	-1.88	-73.08
CC1OC2(C[NH3+])CC1(NC(=O)CCC1=NN=N[N-]1)C2	REAL250004704079	1	37	0.0	-71.20	297.39	-1.87	-73.07
[NH3+]CC12CCC(NC(=O)CCC3=N[N-]N=N3)(CC1)CO2	REAL250004704080	0	40	0.0	-69.94	301.04	-1.02	-70.96
[NH3+]CC12CCC(NC(=O)CCC3=NN=N[N-]3)(CC1)CO2	REAL250004704080	1	40	0.0	-69.94	301.10	-1.01	-70.95
[NH3+]CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1F	REAL250004704081	0	35	0.0	-69.35	299.30	1.74	-67.61
[NH3+]CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1F	REAL250004704081	1	35	0.0	-69.35	299.35	1.76	-67.59
[NH3+]CC1(CNC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004704082	0	38	0.0	-68.34	292.20	0.57	-67.77
[NH3+]CC1(CNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004704082	1	38	0.0	-68.32	292.26	0.59	-67.73
O=C(CCC1=N[N-]N=N1)N1CC(=O)NC12CC[NH2+]CC2	REAL250004704083	0	37	0.0	-57.78	281.26	-1.50	-59.28
O=C(CCC1=NN=N[N-]1)N1CC(=O)NC12CC[NH2+]CC2	REAL250004704083	1	37	0.0	-57.82	281.31	-1.48	-59.30
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)C2(C1)CCCCCC2	REAL250004704084	0	45	0.0	-76.11	317.63	2.78	-73.33
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)C2(C1)CCCCCC2	REAL250004704084	1	45	0.0	-76.14	317.69	2.80	-73.34
O=C(CCC1=N[N-]N=N1)NC1CCCCC12CC[NH2+]C2	REAL250004704085	0	42	0.0	-67.90	312.20	2.49	-65.41
O=C(CCC1=NN=N[N-]1)NC1CCCCC12CC[NH2+]C2	REAL250004704085	1	42	0.0	-67.90	312.26	2.51	-65.39
[NH3+]CC12CCC(CNC(=O)CCC3=N[N-]N=N3)(CC1)OC2	REAL250004704086	0	43	0.0	-77.32	323.89	-0.20	-77.52
[NH3+]CC12CCC(CNC(=O)CCC3=NN=N[N-]3)(CC1)OC2	REAL250004704086	1	43	0.0	-77.31	323.95	-0.18	-77.49
O=C(CCC1=N[N-]N=N1)NCC12CCCC1[NH2+]CCC2	REAL250004704087	0	42	0.0	-63.02	310.18	2.18	-60.84
O=C(CCC1=NN=N[N-]1)NCC12CCCC1[NH2+]CCC2	REAL250004704087	1	42	0.0	-63.04	310.23	2.20	-60.84
O=C(CCC1=N[N-]N=N1)NC[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2	REAL250004704088	0	39	0.0	-66.34	282.86	1.40	-64.94
O=C(CCC1=NN=N[N-]1)NC[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2	REAL250004704088	1	39	0.0	-66.33	282.92	1.42	-64.91
[NH3+]CCC1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004704089	0	38	0.0	-75.32	301.21	0.44	-74.88
[NH3+]CCC1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004704089	1	38	0.0	-75.35	301.27	0.45	-74.90
O=C(CCC1=N[N-]N=N1)NCC1CC2CCC1[NH2+]2	REAL250004704090	0	36	0.0	-65.76	279.64	0.77	-64.99
O=C(CCC1=NN=N[N-]1)NCC1CC2CCC1[NH2+]2	REAL250004704090	1	36	0.0	-65.78	279.70	0.78	-65.00
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]C2CCCCC21	REAL250004704091	0	39	0.0	-67.31	289.71	2.71	-64.60
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]C2CCCCC21	REAL250004704091	1	39	0.0	-67.34	289.77	2.73	-64.61
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)C2COCC12	REAL250004704093	0	34	0.0	-81.31	267.79	-1.48	-82.79
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)C2COCC12	REAL250004704093	1	34	0.0	-81.33	267.85	-1.46	-82.79
O=C(CCC1=N[N-]N=N1)NC1C[NH2+]C2(C1)CCOCC2	REAL250004704094	0	40	0.0	-61.96	306.73	0.09	-61.87
O=C(CCC1=NN=N[N-]1)NC1C[NH2+]C2(C1)CCOCC2	REAL250004704094	1	40	0.0	-61.96	306.78	0.11	-61.85
O=C(CCC1=N[N-]N=N1)NC1CCC2C[NH2+]CC21	REAL250004704095	0	36	0.0	-70.12	278.46	1.08	-69.04
O=C(CCC1=NN=N[N-]1)NC1CCC2C[NH2+]CC21	REAL250004704095	1	36	0.0	-70.14	278.51	1.10	-69.04
[NH3+]C12CCC(CNC(=O)CCC3=N[N-]N=N3)(CC1)OC2	REAL250004704096	0	40	0.0	-75.82	309.50	-1.02	-76.84
[NH3+]C12CCC(CNC(=O)CCC3=NN=N[N-]3)(CC1)OC2	REAL250004704096	1	40	0.0	-75.80	309.56	-1.01	-76.81
CC(C)(NC(=O)CCC1=N[N-]N=N1)C1CCC[NH2+]1	REAL250004704097	0	38	0.0	-65.08	285.58	1.38	-63.70
CC(C)(NC(=O)CCC1=NN=N[N-]1)C1CCC[NH2+]1	REAL250004704097	1	38	0.0	-65.04	285.64	1.39	-63.65
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C1CCC[NH2+]1	REAL250004704098	0	41	0.0	-61.12	308.35	2.11	-59.01
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1CCC[NH2+]1	REAL250004704098	1	41	0.0	-61.13	308.40	2.12	-59.01
COCCC1(NC(=O)CCC2=N[N-]N=N2)CC[NH2+]C1	REAL250004704099	0	39	0.0	-72.49	306.78	-0.34	-72.83
COCCC1(NC(=O)CCC2=NN=N[N-]2)CC[NH2+]C1	REAL250004704099	1	39	0.0	-72.51	306.84	-0.33	-72.84
O=C(CCC1=N[N-]N=N1)NCC1C[NH2+]C2(CCC2)CO1	REAL250004704100	0	40	0.0	-67.48	316.35	0.14	-67.34
O=C(CCC1=NN=N[N-]1)NCC1C[NH2+]C2(CCC2)CO1	REAL250004704100	1	40	0.0	-67.49	316.41	0.16	-67.33
CC1(C)[NH2+]CCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004704101	0	38	0.0	-63.75	295.29	0.84	-62.91
CC1(C)[NH2+]CCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004704101	1	38	0.0	-63.78	295.35	0.86	-62.92
O=C(CCC1=N[N-]N=N1)NC[C@@H]1C[NH2+]C[C@H]1C(F)(F)F	REAL250004704102	0	35	0.0	-71.98	298.89	0.82	-71.16
O=C(CCC1=NN=N[N-]1)NC[C@@H]1C[NH2+]C[C@H]1C(F)(F)F	REAL250004704102	1	35	0.0	-72.05	298.94	0.84	-71.21
O=C(CCC1=N[N-]N=N1)NCC=C1CC[NH2+]CC1	REAL250004704103	0	36	0.0	-68.57	288.45	1.18	-67.39
O=C(CCC1=NN=N[N-]1)NCC=C1CC[NH2+]CC1	REAL250004704103	1	36	0.0	-68.53	288.51	1.19	-67.34
O=C(CCC1=N[N-]N=N1)NC[C@]12CCCC[C@@H]1[NH2+]CCC2	REAL250004704104	0	45	0.0	-64.32	322.29	2.82	-61.50
O=C(CCC1=NN=N[N-]1)NC[C@]12CCCC[C@@H]1[NH2+]CCC2	REAL250004704104	1	45	0.0	-64.33	322.34	2.83	-61.50
O=C(CCC1=N[N-]N=N1)NCC1CCCC[NH2+]C1	REAL250004704105	0	38	0.0	-66.78	289.45	1.44	-65.34
O=C(CCC1=NN=N[N-]1)NCC1CCCC[NH2+]C1	REAL250004704105	1	38	0.0	-66.77	289.51	1.45	-65.32
[NH3+]CC1CCS(=O)(=NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004704106	0	37	0.0	-103.38	302.41	-1.05	-104.43
[NH3+]CC1CCS(=O)(=NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004704106	1	37	0.0	-103.38	302.47	-1.04	-104.42
CC(C)(C)C1(CNC(=O)CCC2=N[N-]N=N2)CC[NH2+]C1	REAL250004704107	0	44	0.0	-64.15	316.93	2.12	-62.03
CC(C)(C)C1(CNC(=O)CCC2=NN=N[N-]2)CC[NH2+]C1	REAL250004704107	1	44	0.0	-64.14	316.99	2.13	-62.01
O=C(CCC1=NN=N[N-]1)N1CCOCC2(COCC[NH2+]2)C1	REAL250004704108	1	41	0.0	-51.62	300.00	0.35	-51.27
[NH3+]C1COC2(C1)CCN(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004704109	0	40	0.0	-77.83	308.17	0.32	-77.51
[NH3+]C1COC2(C1)CCN(C(=O)CCC1=NN=N[N-]1)CC2	REAL250004704109	1	40	0.0	-77.81	308.23	0.34	-77.47
O=C(CCC1=N[N-]N=N1)NCC12CCC(CC1)[NH2+]C2	REAL250004704110	0	39	0.0	-67.67	296.12	1.63	-66.04
O=C(CCC1=NN=N[N-]1)NCC12CCC(CC1)[NH2+]C2	REAL250004704110	1	39	0.0	-67.66	296.18	1.65	-66.01
[NH3+]C12CCC(CNC(=O)CCC3=N[N-]N=N3)(C1)OC2	REAL250004704111	0	37	0.0	-75.99	297.54	-1.84	-77.83
[NH3+]C12CCC(CNC(=O)CCC3=NN=N[N-]3)(C1)OC2	REAL250004704111	1	37	0.0	-76.02	297.60	-1.83	-77.85
O=C(CCC1=N[N-]N=N1)NCC1C[NH2+]CCOC1	REAL250004704113	0	36	0.0	-69.57	281.63	-0.39	-69.96
O=C(CCC1=NN=N[N-]1)NCC1C[NH2+]CCOC1	REAL250004704113	1	36	0.0	-69.55	281.69	-0.38	-69.93
CN1N=C(NC(=O)CCC2=N[N-]N=N2)C2=C1C[NH2+]CC2	REAL250004704114	0	36	0.0	-83.32	297.54	1.48	-81.84
CN1N=C(NC(=O)CCC2=NN=N[N-]2)C2=C1C[NH2+]CC2	REAL250004704114	1	36	0.0	-83.33	297.60	1.50	-81.83
[NH3+]CC(CNC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004704115	0	31	0.0	-74.36	266.59	-0.76	-75.12
[NH3+]CC(CNC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004704115	1	31	0.0	-74.35	266.65	-0.74	-75.09
O=C(CCC1=N[N-]N=N1)NCC1CC[NH2+]CCC1(F)F	REAL250004704116	0	38	0.0	-75.82	296.11	1.19	-74.63
O=C(CCC1=NN=N[N-]1)NCC1CC[NH2+]CCC1(F)F	REAL250004704116	1	38	0.0	-75.83	296.17	1.20	-74.63
O=C(CCC1=NN=N[N-]1)NCC1CC(F)(F)C[NH2+]1	REAL250004704117	1	32	0.0	-68.90	273.51	0.28	-68.62
CCCC([NH3+])CCCNC(=O)CCC1=N[N-]N=N1	REAL250004704118	0	40	0.0	-72.16	318.03	0.90	-71.26
CCCC([NH3+])CCCNC(=O)CCC1=NN=N[N-]1	REAL250004704118	1	40	0.0	-72.18	318.08	0.92	-71.26
[NH3+]CC1CN(C(=O)CCC2=N[N-]N=N2)C2(C1)CCOCC2	REAL250004704119	0	43	0.0	-75.50	314.14	1.07	-74.43
[NH3+]CC1CN(C(=O)CCC2=NN=N[N-]2)C2(C1)CCOCC2	REAL250004704119	1	43	0.0	-75.54	314.20	1.08	-74.46
CS(=O)(=NC(=O)CCC1=N[N-]N=N1)C1CC[NH2+]C1	REAL250004704120	0	34	0.0	-89.25	288.44	-0.66	-89.91
CS(=O)(=NC(=O)CCC1=NN=N[N-]1)C1CC[NH2+]C1	REAL250004704120	1	34	0.0	-89.28	288.50	-0.65	-89.93
CN1N=C([C@@H]2CCC[NH2+]2)N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004704121	1	38	0.0	-60.87	315.26	3.53	-57.34
[NH3+]CC1CC(CNC(=O)CCC2=N[N-]N=N2)CO1	REAL250004704122	0	36	0.0	-70.31	293.44	-1.98	-72.29
[NH3+]CC1CC(CNC(=O)CCC2=NN=N[N-]2)CO1	REAL250004704122	1	36	0.0	-70.28	293.50	-1.97	-72.25
CC1(CNC(=O)CCC2=NN=N[N-]2)CC(F)(F)C[NH2+]1	REAL250004704123	1	35	0.0	-66.35	291.52	0.79	-65.56
[NH3+]CCN1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004704124	0	37	0.0	-73.28	287.86	-1.70	-74.98
[NH3+]CCN1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004704124	1	37	0.0	-73.27	287.91	-1.68	-74.95
[NH3+]CC12CC(CNC(=O)CCC3=N[N-]N=N3)(C1)CO2	REAL250004704125	0	37	0.0	-72.05	302.09	-1.60	-73.65
[NH3+]CC12CC(CNC(=O)CCC3=NN=N[N-]3)(C1)CO2	REAL250004704125	1	37	0.0	-72.07	302.15	-1.59	-73.66
[NH3+]C1CN(C(=O)CCC2=N[N-]N=N2)CC2=CC=CC=C21	REAL250004704126	0	36	0.0	-61.35	291.95	2.43	-58.92
[NH3+]C1CN(C(=O)CCC2=NN=N[N-]2)CC2=CC=CC=C21	REAL250004704126	1	36	0.0	-61.34	292.01	2.45	-58.89
O=C(CCC1=N[N-]N=N1)N1CC[C@@H]2[NH2+]CC[C@@H]2C1	REAL250004704127	0	36	0.0	-68.20	274.78	2.16	-66.04
O=C(CCC1=NN=N[N-]1)N1CC[C@@H]2[NH2+]CC[C@@H]2C1	REAL250004704127	1	36	0.0	-68.20	274.84	2.17	-66.03
O=C(CCC1=N[N-]N=N1)NCC1[NH2+]CCC1C1CC1	REAL250004704128	0	39	0.0	-64.93	303.84	1.93	-63.00
O=C(CCC1=NN=N[N-]1)NCC1[NH2+]CCC1C1CC1	REAL250004704128	1	39	0.0	-64.96	303.90	1.94	-63.02
[NH3+]CC12CCC(CNC(=O)CCC3=N[N-]N=N3)(CC1)CO2	REAL250004704129	0	43	0.0	-72.34	324.32	-0.08	-72.42
[NH3+]CC12CCC(CNC(=O)CCC3=NN=N[N-]3)(CC1)CO2	REAL250004704129	1	43	0.0	-72.31	324.37	-0.07	-72.38
CC1CN(C(=O)CCC2=N[N-]N=N2)CC(C)C1[NH3+]	REAL250004704130	0	38	0.0	-73.80	284.57	1.59	-72.21
CC1CN(C(=O)CCC2=NN=N[N-]2)CC(C)C1[NH3+]	REAL250004704130	1	38	0.0	-73.80	284.63	1.61	-72.19
O=C(CCC1=N[N-]N=N1)NC1CCCCC12CCC[NH2+]C2	REAL250004704131	0	45	0.0	-66.63	321.03	3.23	-63.40
O=C(CCC1=NN=N[N-]1)NC1CCCCC12CCC[NH2+]C2	REAL250004704131	1	45	0.0	-66.61	321.09	3.24	-63.37
[NH3+]CC1(F)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004704132	0	35	0.0	-74.17	276.16	0.84	-73.33
[NH3+]CC1(F)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004704132	1	35	0.0	-74.18	276.22	0.86	-73.32
[NH3+]C12CC3CC(C1)CC(NC(=O)CCC1=N[N-]N=N1)(C3)C2	REAL250004704133	0	43	0.0	-66.52	311.73	1.13	-65.39
[NH3+]C12CC3CC(C1)CC(NC(=O)CCC1=NN=N[N-]1)(C3)C2	REAL250004704133	1	43	0.0	-66.50	311.79	1.15	-65.35
[NH3+]CC12CCC(NC(=O)CCC3=N[N-]N=N3)(CO1)C2	REAL250004704134	0	37	0.0	-74.38	293.66	-1.82	-76.20
[NH3+]CC12CCC(NC(=O)CCC3=NN=N[N-]3)(CO1)C2	REAL250004704134	1	37	0.0	-74.41	293.71	-1.80	-76.21
O=C(CCC1=N[N-]N=N1)NC1CC2(C1)CCC[NH2+]C2	REAL250004704135	0	39	0.0	-70.77	302.96	1.65	-69.12
O=C(CCC1=NN=N[N-]1)NC1CC2(C1)CCC[NH2+]C2	REAL250004704135	1	39	0.0	-70.86	303.02	1.67	-69.19
[NH3+][C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1C(F)F	REAL250004704136	0	32	0.0	-75.48	271.35	0.14	-75.34
[NH3+][C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1C(F)F	REAL250004704136	1	32	0.0	-75.44	271.41	0.15	-75.29
CC(CC1CC2CCC(C1)[NH2+]2)NC(=O)CCC1=N[N-]N=N1	REAL250004704137	0	45	0.0	-66.12	321.18	2.49	-63.63
CC(CC1CC2CCC(C1)[NH2+]2)NC(=O)CCC1=NN=N[N-]1	REAL250004704137	1	45	0.0	-66.13	321.23	2.50	-63.63
[NH3+]C12CCC(CC1NC(=O)CCC1=N[N-]N=N1)C2	REAL250004704138	0	36	0.0	-67.46	282.31	0.17	-67.29
[NH3+]C12CCC(CC1NC(=O)CCC1=NN=N[N-]1)C2	REAL250004704138	1	36	0.0	-67.48	282.37	0.19	-67.29
O=C(CCC1=N[N-]N=N1)N=S1(=O)CCC2(CCC[NH2+]2)C1	REAL250004704139	0	38	0.0	-95.65	310.17	0.13	-95.52
O=C(CCC1=NN=N[N-]1)N=S1(=O)CCC2(CCC[NH2+]2)C1	REAL250004704139	1	38	0.0	-95.66	310.23	0.15	-95.51
CN(C(=O)CCC1=N[N-]N=N1)C1=CC=C(C[NH3+])C=C1	REAL250004704140	0	35	0.0	-76.55	294.48	2.34	-74.21
CN(C(=O)CCC1=NN=N[N-]1)C1=CC=C(C[NH3+])C=C1	REAL250004704140	1	35	0.0	-76.55	294.54	2.36	-74.19
O=C(CCC1=N[N-]N=N1)N[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004704141	0	37	0.0	-63.46	282.58	1.39	-62.07
O=C(CCC1=NN=N[N-]1)N[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004704141	1	37	0.0	-63.52	282.64	1.40	-62.12
CCOC(=O)[C@@H]1CC[NH2+]C[C@@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004704142	0	41	0.0	-72.08	328.80	2.51	-69.57
CCOC(=O)[C@@H]1CC[NH2+]C[C@@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004704142	1	41	0.0	-72.11	328.86	2.53	-69.58
O=C(CCC1=N[N-]N=N1)NC1C(=O)NCC12CC[NH2+]CC2	REAL250004704143	0	40	0.0	-85.68	310.68	-1.86	-87.54
O=C(CCC1=NN=N[N-]1)NC1C(=O)NCC12CC[NH2+]CC2	REAL250004704143	1	40	0.0	-85.67	310.73	-1.85	-87.52
C[NH2+]CCS(C)(=O)=NC(=O)CCC1=N[N-]N=N1	REAL250004704145	0	33	0.0	-97.62	287.00	-1.09	-98.71
C[NH2+]CCS(C)(=O)=NC(=O)CCC1=NN=N[N-]1	REAL250004704145	1	33	0.0	-97.64	287.06	-1.08	-98.72
CN1N=CC=C1C1C[NH2+]CCN1C(=O)CCC1=N[N-]N=N1	REAL250004704146	1	39	0.0	-80.09	299.88	1.48	-78.61
CN1N=CC=C1C1C[NH2+]CCN1C(=O)CCC1=NN=N[N-]1	REAL250004704146	1	39	0.0	-80.09	299.94	1.49	-78.60
[NH3+]C1CC2(C1)CCC(NC(=O)CCC1=N[N-]N=N1)CC2	REAL250004704147	0	42	0.0	-75.78	322.90	1.27	-74.51
[NH3+]C1CC2(C1)CCC(NC(=O)CCC1=NN=N[N-]1)CC2	REAL250004704147	1	42	0.0	-75.80	322.96	1.28	-74.52
O=C(CCC1=N[N-]N=N1)N1CC[NH2+]CC1C1=CC=CC=N1	REAL250004704148	1	38	0.0	-70.58	302.35	2.30	-68.28
O=C(CCC1=NN=N[N-]1)N1CC[NH2+]CC1C1=CC=CC=N1	REAL250004704148	1	38	0.0	-70.62	302.41	2.31	-68.31
CC1CCC(C[NH3+])CN1C(=O)CCC1=N[N-]N=N1	REAL250004704149	0	38	0.0	-66.83	287.33	1.43	-65.40
CC1CCC(C[NH3+])CN1C(=O)CCC1=NN=N[N-]1	REAL250004704149	1	38	0.0	-66.87	287.39	1.45	-65.42
O=C(CCC1=N[N-]N=N1)N1CCC2CC[NH2+]CC21	REAL250004704150	0	36	0.0	-61.87	278.12	2.01	-59.86
O=C(CCC1=NN=N[N-]1)N1CCC2CC[NH2+]CC21	REAL250004704150	1	36	0.0	-61.89	278.17	2.02	-59.87
O=C(CCC1=N[N-]N=N1)N1C2CCCC1C[NH2+]C2	REAL250004704151	0	36	0.0	-70.15	270.11	2.58	-67.57
O=C(CCC1=NN=N[N-]1)N1C2CCCC1C[NH2+]C2	REAL250004704151	1	36	0.0	-70.17	270.17	2.60	-67.57
[NH3+]CCN1C=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004704152	0	32	0.0	-79.68	274.76	-1.44	-81.12
[NH3+]CCN1C=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004704152	1	32	0.0	-79.66	274.70	-1.46	-81.12
CCOC(=O)C1C[NH2+]CC1NC(=O)CCC1=N[N-]N=N1	REAL250004704153	0	38	0.0	-68.12	312.37	1.16	-66.96
CCOC(=O)C1C[NH2+]CC1NC(=O)CCC1=NN=N[N-]1	REAL250004704153	1	38	0.0	-68.14	312.42	1.17	-66.97
COC(=O)C1CC[NH2+]CCC1NC(=O)CCC1=N[N-]N=N1	REAL250004704154	0	41	0.0	-72.71	321.37	1.64	-71.07
COC(=O)C1CC[NH2+]CCC1NC(=O)CCC1=NN=N[N-]1	REAL250004704154	1	41	0.0	-72.72	321.43	1.65	-71.07
O=C(CCC1=N[N-]N=N1)NC1C[NH2+]CCC2=CC=CC=C21	REAL250004704155	0	39	0.0	-70.29	303.32	3.94	-66.35
O=C(CCC1=NN=N[N-]1)NC1C[NH2+]CCC2=CC=CC=C21	REAL250004704155	1	39	0.0	-70.33	303.38	3.95	-66.38
O=C(CCC1=N[N-]N=N1)NC1CCC2(CC1)C[NH2+]CCO2	REAL250004704156	0	43	0.0	-72.78	323.71	0.90	-71.88
O=C(CCC1=NN=N[N-]1)NC1CCC2(CC1)C[NH2+]CCO2	REAL250004704156	1	43	0.0	-72.80	323.77	0.92	-71.88
O=C(CCC1=N[N-]N=N1)NC1C[NH2+]CC2=NC=CN2C1	REAL250004704157	1	36	0.0	-75.29	293.90	0.53	-74.76
O=C(CCC1=NN=N[N-]1)NC1C[NH2+]CC2=NC=CN2C1	REAL250004704157	1	36	0.0	-75.32	293.96	0.54	-74.78
O=C(CCC1=N[N-]N=N1)N1CCOCC12C[NH2+]CCOC2	REAL250004704158	0	41	0.0	-52.44	300.94	0.43	-52.01
O=C(CCC1=NN=N[N-]1)N1CCOCC12C[NH2+]CCOC2	REAL250004704158	1	41	0.0	-52.46	301.00	0.44	-52.02
CC1(C)C(C[NH3+])CCN1C(=O)CCC1=N[N-]N=N1	REAL250004704159	0	38	0.0	-80.75	290.28	1.15	-79.60
CC1(C)C(C[NH3+])CCN1C(=O)CCC1=NN=N[N-]1	REAL250004704159	1	38	0.0	-80.73	290.34	1.16	-79.57
O=C(CCC1=N[N-]N=N1)N1CCC2(CC1)COCC[NH2+]2	REAL250004704160	0	40	0.0	-66.63	296.60	1.24	-65.39
O=C(CCC1=NN=N[N-]1)N1CCC2(CC1)COCC[NH2+]2	REAL250004704160	1	40	0.0	-66.65	296.66	1.26	-65.39
CCN(C(=O)CCC1=N[N-]N=N1)C1CCC([NH3+])CC1	REAL250004704161	0	41	0.0	-71.99	286.76	1.97	-70.02
CCN(C(=O)CCC1=NN=N[N-]1)C1CCC([NH3+])CC1	REAL250004704161	1	41	0.0	-72.01	286.82	1.98	-70.03
O=C(CCC1=N[N-]N=N1)NC1(C2CCC[NH2+]2)CC1	REAL250004704162	0	36	0.0	-63.62	282.05	1.59	-62.03
O=C(CCC1=NN=N[N-]1)NC1(C2CCC[NH2+]2)CC1	REAL250004704162	1	36	0.0	-63.63	282.10	1.60	-62.03
CC1(C)CCC(NC(=O)CCC2=N[N-]N=N2)C[NH2+]1	REAL250004704163	0	38	0.0	-63.86	292.09	0.97	-62.89
CC1(C)CCC(NC(=O)CCC2=NN=N[N-]2)C[NH2+]1	REAL250004704163	1	38	0.0	-63.88	292.15	0.98	-62.90
C[NH+](C)CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704343	0	39	0.0	-65.30	313.37	6.36	-58.94
NC1=CC=[NH+]C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704408	0	29	0.0	-58.94	250.19	1.39	-57.55
CC([NH3+])C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1F	REAL250004704454	0	36	0.0	-80.60	298.51	3.33	-77.27
C[NH+](C)CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704555	0	39	0.0	-68.97	313.37	6.37	-62.60
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC(N)=[NH+]1	REAL250004704590	0	32	0.0	-56.97	269.92	2.52	-54.45
[NH3+]CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704675	0	33	0.0	-78.78	275.83	2.50	-76.28
CCCC1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704772	0	40	0.0	-46.87	321.70	6.41	-40.46
CCCC1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704772	1	40	0.0	-46.86	321.64	6.38	-40.48
CCCC1C[NH+]=C(N[C@@H](CCSC)C2=NN=N[N-]2)N1	REAL250004704773	0	40	0.0	-35.36	331.09	4.77	-30.59
CCCC1C[NH+]=C(N[C@@H](CCSC)C2=N[N-]N=N2)N1	REAL250004704773	1	40	0.0	-35.35	331.04	4.74	-30.61
CCCC1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704774	0	40	0.0	-48.46	303.44	5.41	-43.05
CCCC1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704774	1	40	0.0	-48.45	303.38	5.40	-43.05
CN1C[C@@H]2CCCCN2C1=[N+]1CCC(C2=N[N-]N=N2)CC1	REAL250004704775	0	44	0.0	-42.83	314.39	7.40	-35.43
CN1C[C@@H]2CCCCN2C1=[N+]1CCC(C2=NN=N[N-]2)CC1	REAL250004704775	1	44	0.0	-42.90	314.45	7.41	-35.49
CN1C[C@H]2CCCCN2C1=[N+]1CCC(C2=N[N-]N=N2)CC1	REAL250004704776	0	44	0.0	-43.84	315.67	7.47	-36.37
CN1C[C@H]2CCCCN2C1=[N+]1CCC(C2=NN=N[N-]2)CC1	REAL250004704776	1	44	0.0	-43.90	315.73	7.48	-36.42
CN1CC[NH+]=C1NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704777	0	34	0.0	-46.35	278.35	6.07	-40.28
CN1CC[NH+]=C1NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704777	1	34	0.0	-46.34	278.30	6.04	-40.30
CSCC[C@H](NC1=[NH+]CCN1C)C1=NN=N[N-]1	REAL250004704778	0	34	0.0	-34.49	289.63	4.36	-30.13
CSCC[C@H](NC1=[NH+]CCN1C)C1=N[N-]N=N1	REAL250004704778	1	34	0.0	-34.50	289.57	4.34	-30.16
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]C3CCCCC3N2)=C1	REAL250004704779	0	41	0.0	-43.64	320.09	6.20	-37.44
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]C3CCCCC3N2)=C1	REAL250004704779	1	41	0.0	-43.64	320.03	6.18	-37.46
CSCC[C@H](NC1=[NH+]C2CCCCC2N1)C1=NN=N[N-]1	REAL250004704780	0	41	0.0	-33.31	329.55	4.45	-28.86
CSCC[C@H](NC1=[NH+]C2CCCCC2N1)C1=N[N-]N=N1	REAL250004704780	1	41	0.0	-33.26	329.50	4.42	-28.84
C1CCC2[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)NC2C1	REAL250004704781	0	41	0.0	-45.79	302.19	5.11	-40.68
C1CCC2[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)NC2C1	REAL250004704781	1	41	0.0	-45.71	302.13	5.09	-40.62
CCC1CC[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704782	0	40	0.0	-46.38	316.58	6.74	-39.64
CCC1CC[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704782	1	40	0.0	-46.38	316.53	6.71	-39.67
CCC1CC[NH+]=C(N[C@@H](CCSC)C2=NN=N[N-]2)N1	REAL250004704783	0	40	0.0	-32.93	325.20	4.95	-27.98
CCC1CC[NH+]=C(N[C@@H](CCSC)C2=N[N-]N=N2)N1	REAL250004704783	1	40	0.0	-32.95	325.14	4.92	-28.03
CCC1CC[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704784	0	40	0.0	-47.42	301.07	5.41	-42.01
CCC1CC[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704784	1	40	0.0	-47.40	301.01	5.40	-42.00
CN1CCC[NH+]=C1NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704785	0	37	0.0	-46.63	296.51	6.72	-39.91
CN1CCC[NH+]=C1NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704785	1	37	0.0	-46.57	296.46	6.69	-39.88
CSCC[C@H](NC1=[NH+]CCCN1C)C1=NN=N[N-]1	REAL250004704786	0	37	0.0	-32.78	302.75	5.24	-27.54
CSCC[C@H](NC1=[NH+]CCCN1C)C1=N[N-]N=N1	REAL250004704786	1	37	0.0	-32.78	302.70	5.22	-27.56
CCN1CC[NH+]=C1NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704787	0	37	0.0	-46.09	300.84	7.02	-39.07
CCN1CC[NH+]=C1NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704787	1	37	0.0	-46.07	300.78	6.99	-39.08
CCN1CC[NH+]=C1N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004704788	0	37	0.0	-33.50	310.32	5.36	-28.14
CCN1CC[NH+]=C1N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004704788	1	37	0.0	-33.46	310.26	5.33	-28.13
OCCN1CC[NH+]=C1NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704789	0	38	0.0	-45.91	311.52	3.71	-42.20
OCCN1CC[NH+]=C1NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704789	1	38	0.0	-45.92	311.46	3.69	-42.23
CSCC[C@H](NC1=[NH+]CCN1CCO)C1=NN=N[N-]1	REAL250004704790	0	38	0.0	-33.72	320.98	2.05	-31.67
CSCC[C@H](NC1=[NH+]CCN1CCO)C1=N[N-]N=N1	REAL250004704790	1	38	0.0	-33.75	320.92	2.03	-31.72
OCCN1CC[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704791	0	38	0.0	-46.97	291.93	1.94	-45.03
OCCN1CC[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704791	1	38	0.0	-46.94	291.88	1.92	-45.02
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+][C@@H]3CCCC[C@H]3N2)=C1	REAL250004704792	0	41	0.0	-44.78	320.24	6.18	-38.60
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+][C@@H]3CCCC[C@H]3N2)=C1	REAL250004704792	1	41	0.0	-44.76	320.18	6.16	-38.60
CSCC[C@H](NC1=[NH+][C@@H]2CCCC[C@H]2N1)C1=NN=N[N-]1	REAL250004704793	0	41	0.0	-33.32	329.66	4.44	-28.88
CSCC[C@H](NC1=[NH+][C@@H]2CCCC[C@H]2N1)C1=N[N-]N=N1	REAL250004704793	1	41	0.0	-33.30	329.60	4.42	-28.88
C1CC[C@H]2[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)N[C@@H]2C1	REAL250004704794	0	41	0.0	-45.74	302.20	5.11	-40.63
C1CC[C@H]2[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)N[C@@H]2C1	REAL250004704794	1	41	0.0	-45.72	302.14	5.10	-40.62
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]CCN2C2CC2)=C1	REAL250004704795	0	38	0.0	-43.03	311.77	7.46	-35.57
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]CCN2C2CC2)=C1	REAL250004704795	1	38	0.0	-43.04	311.71	7.43	-35.61
CSCC[C@H](NC1=[NH+]CCN1C1CC1)C1=NN=N[N-]1	REAL250004704796	0	38	0.0	-33.19	319.07	5.92	-27.27
CSCC[C@H](NC1=[NH+]CCN1C1CC1)C1=N[N-]N=N1	REAL250004704796	1	38	0.0	-33.17	319.02	5.90	-27.27
C1CC1N1CC[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704797	0	38	0.0	-46.14	291.23	5.72	-40.42
C1CC1N1CC[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704797	1	38	0.0	-46.17	291.17	5.70	-40.47
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]CC(C3CC3)N2)=C1	REAL250004704798	0	38	0.0	-47.59	310.99	6.37	-41.22
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]CC(C3CC3)N2)=C1	REAL250004704798	1	38	0.0	-47.57	310.93	6.34	-41.23
CSCC[C@H](NC1=[NH+]CC(C2CC2)N1)C1=NN=N[N-]1	REAL250004704799	0	38	0.0	-35.13	320.72	4.71	-30.42
CSCC[C@H](NC1=[NH+]CC(C2CC2)N1)C1=N[N-]N=N1	REAL250004704799	1	38	0.0	-35.11	320.66	4.69	-30.42
C1CC1C1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704800	0	38	0.0	-49.19	290.15	5.76	-43.43
C1CC1C1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704800	1	38	0.0	-49.16	290.10	5.74	-43.42
C1=CC=C(C2C[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)N2)C=C1	REAL250004704801	0	41	0.0	-51.24	320.08	7.03	-44.21
C1=CC=C(C2C[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)N2)C=C1	REAL250004704801	1	41	0.0	-51.18	320.02	7.02	-44.16
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]CC3CCCC3N2)=C1	REAL250004704802	0	41	0.0	-46.10	321.05	6.86	-39.24
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]CC3CCCC3N2)=C1	REAL250004704802	1	41	0.0	-46.10	320.99	6.84	-39.26
CSCC[C@H](NC1=[NH+]CC2CCCC2N1)C1=NN=N[N-]1	REAL250004704803	0	41	0.0	-32.66	329.73	5.05	-27.61
CSCC[C@H](NC1=[NH+]CC2CCCC2N1)C1=N[N-]N=N1	REAL250004704803	1	41	0.0	-32.67	329.67	5.02	-27.65
C1CC2C[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)NC2C1	REAL250004704804	0	41	0.0	-47.11	305.71	5.52	-41.59
C1CC2C[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)NC2C1	REAL250004704804	1	41	0.0	-47.09	305.65	5.50	-41.59
CCC1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704805	0	37	0.0	-47.48	300.10	5.65	-41.83
CCC1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704805	1	37	0.0	-47.50	300.04	5.62	-41.88
CCC1C[NH+]=C(N[C@@H](CCSC)C2=NN=N[N-]2)N1	REAL250004704806	0	37	0.0	-34.97	309.54	3.99	-30.98
CCC1C[NH+]=C(N[C@@H](CCSC)C2=N[N-]N=N2)N1	REAL250004704806	1	37	0.0	-34.96	309.48	3.97	-30.99
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+][C@H]3CCCC[C@@H]3N2)=C1	REAL250004704807	0	41	0.0	-44.86	320.19	6.20	-38.66
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+][C@H]3CCCC[C@@H]3N2)=C1	REAL250004704807	1	41	0.0	-44.88	320.14	6.17	-38.71
CSCC[C@H](NC1=[NH+][C@H]2CCCC[C@@H]2N1)C1=NN=N[N-]1	REAL250004704808	0	41	0.0	-32.71	329.86	4.48	-28.23
CSCC[C@H](NC1=[NH+][C@H]2CCCC[C@@H]2N1)C1=N[N-]N=N1	REAL250004704808	1	41	0.0	-32.69	329.80	4.45	-28.24
C1CC[C@@H]2[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)N[C@H]2C1	REAL250004704809	0	41	0.0	-45.73	302.16	5.12	-40.61
C1CC[C@@H]2[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)N[C@H]2C1	REAL250004704809	1	41	0.0	-45.68	302.11	5.10	-40.58
CC1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1C	REAL250004704810	0	37	0.0	-45.35	299.01	6.80	-38.55
CC1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1C	REAL250004704810	1	37	0.0	-45.34	298.96	6.77	-38.57
CSCC[C@H](NC1=[NH+]CC(C)N1C)C1=NN=N[N-]1	REAL250004704811	0	37	0.0	-33.03	308.35	5.11	-27.92
CSCC[C@H](NC1=[NH+]CC(C)N1C)C1=N[N-]N=N1	REAL250004704811	1	37	0.0	-33.04	308.29	5.09	-27.95
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+][C@@H]3CCCC[C@@H]3N2)=C1	REAL250004704812	0	41	0.0	-44.56	320.30	6.59	-37.97
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+][C@@H]3CCCC[C@@H]3N2)=C1	REAL250004704812	1	41	0.0	-44.55	320.24	6.57	-37.98
CSCC[C@H](NC1=[NH+][C@H]2CCCC[C@H]2N1)C1=NN=N[N-]1	REAL250004704813	0	41	0.0	-33.51	330.20	4.93	-28.58
CSCC[C@H](NC1=[NH+][C@H]2CCCC[C@H]2N1)C1=N[N-]N=N1	REAL250004704813	1	41	0.0	-33.52	330.14	4.90	-28.62
C1CC[C@@H]2[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)N[C@@H]2C1	REAL250004704814	0	41	0.0	-47.78	302.40	5.56	-42.22
C1CC[C@@H]2[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)N[C@@H]2C1	REAL250004704814	1	41	0.0	-47.82	302.34	5.54	-42.28
C1CCC2NC(N3CCC(C4=NN=N[N-]4)CC3)=[NH+]CC2C1	REAL250004704815	0	44	0.0	-47.06	322.88	6.26	-40.80
C1CCC2NC(N3CCC(C4=N[N-]N=N4)CC3)=[NH+]CC2C1	REAL250004704815	1	44	0.0	-47.06	322.82	6.25	-40.81
CC(C)C1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704816	0	40	0.0	-48.29	314.73	6.40	-41.89
CC(C)C1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704816	1	40	0.0	-48.32	314.67	6.38	-41.94
CSCC[C@H](NC1=[NH+]CC(C(C)C)N1)C1=NN=N[N-]1	REAL250004704817	0	40	0.0	-33.52	324.58	4.75	-28.77
CSCC[C@H](NC1=[NH+]CC(C(C)C)N1)C1=N[N-]N=N1	REAL250004704817	1	40	0.0	-33.50	324.53	4.72	-28.78
CC(C)C1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704818	0	40	0.0	-47.73	299.01	5.10	-42.63
CC(C)C1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704818	1	40	0.0	-47.73	298.95	5.09	-42.64
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+][C@@H]3COC[C@@H]3N2)=C1	REAL250004704819	0	36	0.0	-48.58	293.90	3.73	-44.85
CSCC[C@H](NC1=[NH+][C@H]2COC[C@H]2N1)C1=NN=N[N-]1	REAL250004704820	0	36	0.0	-35.85	303.24	2.07	-33.78
CSCC[C@H](NC1=[NH+][C@H]2COC[C@H]2N1)C1=N[N-]N=N1	REAL250004704820	1	36	0.0	-35.80	303.18	2.05	-33.75
C1OC[C@H]2NC(N3CCC(C4=NN=N[N-]4)CC3)=[NH+][C@@H]12	REAL250004704821	0	36	0.0	-52.45	275.67	2.66	-49.79
C1OC[C@H]2NC(N3CCC(C4=N[N-]N=N4)CC3)=[NH+][C@@H]12	REAL250004704821	1	36	0.0	-52.42	275.60	2.64	-49.78
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]C[C@H]3CCCN23)=C1	REAL250004704822	0	38	0.0	-45.14	303.88	6.79	-38.35
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]C[C@H]3CCCN23)=C1	REAL250004704822	1	38	0.0	-45.17	303.82	6.77	-38.40
CSCC[C@H](NC1=[NH+]C[C@H]2CCCN12)C1=NN=N[N-]1	REAL250004704823	0	38	0.0	-33.61	313.29	5.10	-28.51
CSCC[C@H](NC1=[NH+]C[C@H]2CCCN12)C1=N[N-]N=N1	REAL250004704823	1	38	0.0	-33.57	313.23	5.07	-28.50
C1C[C@@H]2C[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)N2C1	REAL250004704824	0	38	0.0	-45.91	283.74	5.62	-40.29
C1C[C@@H]2C[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)N2C1	REAL250004704824	1	38	0.0	-45.92	283.68	5.60	-40.32
COC1CNC(NC2=CC=CC(CC3=NN=N[N-]3)=C2)=[NH+]C1	REAL250004704825	0	38	0.0	-44.59	309.42	4.13	-40.46
COC1CNC(NC2=CC=CC(CC3=N[N-]N=N3)=C2)=[NH+]C1	REAL250004704825	1	38	0.0	-44.59	309.36	4.10	-40.49
COC1CNC(N[C@@H](CCSC)C2=NN=N[N-]2)=[NH+]C1	REAL250004704826	0	38	0.0	-33.61	317.63	2.44	-31.17
COC1CNC(N[C@@H](CCSC)C2=N[N-]N=N2)=[NH+]C1	REAL250004704826	1	38	0.0	-33.59	317.57	2.42	-31.17
COC1CNC(N2CCC(C3=NN=N[N-]3)CC2)=[NH+]C1	REAL250004704827	0	38	0.0	-47.92	293.12	2.87	-45.05
COC1CNC(N2CCC(C3=N[N-]N=N3)CC2)=[NH+]C1	REAL250004704827	1	38	0.0	-47.95	293.06	2.85	-45.10
COCC1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704828	0	38	0.0	-48.97	313.43	3.88	-45.09
COCC1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704828	1	38	0.0	-48.95	313.37	3.86	-45.09
COCC1C[NH+]=C(N[C@@H](CCSC)C2=NN=N[N-]2)N1	REAL250004704829	0	38	0.0	-34.76	322.75	2.24	-32.52
COCC1C[NH+]=C(N[C@@H](CCSC)C2=N[N-]N=N2)N1	REAL250004704829	1	38	0.0	-34.72	322.69	2.22	-32.50
COCC1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704830	0	38	0.0	-49.34	295.07	2.86	-46.48
COCC1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704830	1	38	0.0	-49.27	295.02	2.85	-46.42
C=C1CNC(NC2=CC=CC(CC3=NN=N[N-]3)=C2)=[NH+]C1	REAL250004704831	0	35	0.0	-39.65	288.91	5.60	-34.05
C=C1CNC(NC2=CC=CC(CC3=N[N-]N=N3)=C2)=[NH+]C1	REAL250004704831	1	35	0.0	-39.59	288.85	5.57	-34.02
C=C1CNC(N[C@@H](CCSC)C2=NN=N[N-]2)=[NH+]C1	REAL250004704832	0	35	0.0	-34.12	297.13	3.90	-30.22
C=C1CNC(N[C@@H](CCSC)C2=N[N-]N=N2)=[NH+]C1	REAL250004704832	1	35	0.0	-34.13	297.07	3.88	-30.25
C1CCC2(C1)CNC(N1CCC(C3=NN=N[N-]3)CC1)=[NH+]C2	REAL250004704833	0	44	0.0	-47.68	321.93	5.99	-41.69
C1CCC2(C1)CNC(N1CCC(C3=N[N-]N=N3)CC1)=[NH+]C2	REAL250004704833	1	44	0.0	-47.63	321.87	5.98	-41.65
CN1CC(C)(C)C[NH+]=C1NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704834	0	43	0.0	-44.43	335.55	7.66	-36.77
CN1CC(C)(C)C[NH+]=C1NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704834	1	43	0.0	-44.44	335.49	7.63	-36.81
CSCC[C@H](NC1=[NH+]CC(C)(C)CN1C)C1=NN=N[N-]1	REAL250004704835	0	43	0.0	-33.12	341.23	6.16	-26.96
CSCC[C@H](NC1=[NH+]CC(C)(C)CN1C)C1=N[N-]N=N1	REAL250004704835	1	43	0.0	-33.12	341.17	6.15	-26.97
CN1CC(C)(C)C[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704836	0	43	0.0	-44.62	314.63	6.03	-38.59
CN1CC(C)(C)C[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704836	1	43	0.0	-44.57	314.57	6.02	-38.55
CSCC[C@H]1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704837	0	41	0.0	-51.00	326.14	5.90	-45.10
CSCC[C@H]1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704837	1	41	0.0	-51.04	326.08	5.89	-45.15
C1[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N2CCSCC12	REAL250004704838	0	39	0.0	-49.03	301.44	5.88	-43.15
C1[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N2CCSCC12	REAL250004704838	1	39	0.0	-49.04	301.38	5.86	-43.18
CN1CC(O)C[NH+]=C1NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704839	0	38	0.0	-47.91	308.28	3.36	-44.55
CN1CC(O)C[NH+]=C1NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704839	1	38	0.0	-47.88	308.23	3.34	-44.54
CSCC[C@H](NC1=[NH+]CC(O)CN1C)C1=NN=N[N-]1	REAL250004704840	0	38	0.0	-36.27	313.75	2.07	-34.20
CSCC[C@H](NC1=[NH+]CC(O)CN1C)C1=N[N-]N=N1	REAL250004704840	1	38	0.0	-36.21	313.69	2.04	-34.17
CN1CC(O)C[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704841	0	38	0.0	-47.23	286.61	2.02	-45.21
CN1CC(O)C[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704841	1	38	0.0	-47.17	286.55	2.01	-45.16
CC(O)C1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704842	0	38	0.0	-49.81	309.75	2.37	-47.44
CC(O)C1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704842	1	38	0.0	-49.78	309.70	2.34	-47.44
CSCC[C@H](NC1=[NH+]CC(C(C)O)N1)C1=NN=N[N-]1	REAL250004704843	0	38	0.0	-35.33	319.37	0.72	-34.61
CSCC[C@H](NC1=[NH+]CC(C(C)O)N1)C1=N[N-]N=N1	REAL250004704843	1	38	0.0	-35.28	319.31	0.69	-34.59
CC(O)C1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704844	0	38	0.0	-48.46	291.75	1.36	-47.10
CC(O)C1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704844	1	38	0.0	-48.43	291.69	1.35	-47.08
CC1CC[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704845	0	37	0.0	-46.09	294.99	5.61	-40.48
CC1CC[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704845	1	37	0.0	-46.09	294.94	5.58	-40.51
CSCC[C@H](NC1=[NH+]CCC(C)N1)C1=NN=N[N-]1	REAL250004704846	0	37	0.0	-33.38	306.17	4.12	-29.26
CSCC[C@H](NC1=[NH+]CCC(C)N1)C1=N[N-]N=N1	REAL250004704846	1	37	0.0	-33.33	306.11	4.11	-29.22
FC(F)(F)C1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704847	0	34	0.0	-54.40	279.94	4.21	-50.19
FC(F)(F)C1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704847	1	34	0.0	-54.39	279.88	4.19	-50.20
CCOC1CNC(N[C@@H](CCSC)C2=NN=N[N-]2)=[NH+]C1	REAL250004704848	0	41	0.0	-33.38	339.51	3.40	-29.98
CCOC1CNC(N[C@@H](CCSC)C2=N[N-]N=N2)=[NH+]C1	REAL250004704848	1	41	0.0	-33.32	339.45	3.39	-29.93
CCOC1CNC(N2CCC(C3=NN=N[N-]3)CC2)=[NH+]C1	REAL250004704849	0	41	0.0	-47.98	314.94	3.83	-44.15
CCOC1CNC(N2CCC(C3=N[N-]N=N3)CC2)=[NH+]C1	REAL250004704849	1	41	0.0	-47.97	314.88	3.82	-44.15
CCC(CC)N1CC[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704850	0	46	0.0	-45.69	336.48	7.70	-37.99
CCC(CC)N1CC[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704850	1	46	0.0	-45.66	336.41	7.69	-37.97
CC(C)CC1CN(C)C(N2CCC(C3=NN=N[N-]3)CC2)=[NH+]1	REAL250004704851	0	46	0.0	-46.42	339.27	6.88	-39.54
CC(C)CC1CN(C)C(N2CCC(C3=N[N-]N=N3)CC2)=[NH+]1	REAL250004704851	1	46	0.0	-46.39	339.22	6.86	-39.53
CC(C)C1CN(C)C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)=[NH+]1	REAL250004704852	0	43	0.0	-44.36	336.72	8.04	-36.32
CC(C)C1CN(C)C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)=[NH+]1	REAL250004704852	1	43	0.0	-44.35	336.67	8.01	-36.34
CSCC[C@H](NC1=[NH+]C(C(C)C)CN1C)C1=NN=N[N-]1	REAL250004704853	0	43	0.0	-32.80	346.04	6.40	-26.40
CSCC[C@H](NC1=[NH+]C(C(C)C)CN1C)C1=N[N-]N=N1	REAL250004704853	1	43	0.0	-32.80	345.98	6.37	-26.43
CC(C)C1CN(C)C(N2CCC(C3=NN=N[N-]3)CC2)=[NH+]1	REAL250004704854	0	43	0.0	-45.98	317.04	6.44	-39.54
CC(C)C1CN(C)C(N2CCC(C3=N[N-]N=N3)CC2)=[NH+]1	REAL250004704854	1	43	0.0	-45.93	316.95	6.43	-39.50
CCCCC1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704855	0	43	0.0	-47.16	343.20	7.19	-39.97
CCCCC1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704855	1	43	0.0	-47.16	343.14	7.16	-40.00
CCCCC1C[NH+]=C(N[C@@H](CCSC)C2=NN=N[N-]2)N1	REAL250004704856	0	43	0.0	-34.25	352.59	5.55	-28.70
CCCCC1C[NH+]=C(N[C@@H](CCSC)C2=N[N-]N=N2)N1	REAL250004704856	1	43	0.0	-34.31	352.53	5.53	-28.78
CCCCC1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704857	0	43	0.0	-48.73	324.93	6.20	-42.53
CCCCC1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704857	1	43	0.0	-48.70	324.87	6.18	-42.52
COCCN1CCC[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704858	0	44	0.0	-45.19	331.37	5.10	-40.09
COCCN1CCC[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704858	1	44	0.0	-45.15	331.32	5.09	-40.06
C1CCC(C2C[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)N2)C1	REAL250004704859	0	44	0.0	-48.52	321.12	6.12	-42.40
C1CCC(C2C[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)N2)C1	REAL250004704859	1	44	0.0	-48.51	321.07	6.11	-42.40
CC1CN(C)C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)=[NH+]1	REAL250004704860	0	37	0.0	-44.28	299.30	6.77	-37.51
CC1CN(C)C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)=[NH+]1	REAL250004704860	1	37	0.0	-44.26	299.24	6.75	-37.51
CSCC[C@H](NC1=[NH+]C(C)CN1C)C1=NN=N[N-]1	REAL250004704861	0	37	0.0	-34.39	308.63	5.11	-29.28
CSCC[C@H](NC1=[NH+]C(C)CN1C)C1=N[N-]N=N1	REAL250004704861	1	37	0.0	-34.35	308.57	5.09	-29.26
OC1CC2C[NH+]=C(NC3=CC=CC(CC4=NN=N[N-]4)=C3)N2C1	REAL250004704862	0	39	0.0	-46.66	314.95	3.42	-43.24
OC1CC2C[NH+]=C(NC3=CC=CC(CC4=N[N-]N=N4)=C3)N2C1	REAL250004704862	1	39	0.0	-46.69	314.90	3.39	-43.30
CSCC[C@H](NC1=[NH+]CC2CC(O)CN12)C1=NN=N[N-]1	REAL250004704863	0	39	0.0	-34.19	324.22	1.76	-32.43
CSCC[C@H](NC1=[NH+]CC2CC(O)CN12)C1=N[N-]N=N1	REAL250004704863	1	39	0.0	-34.18	324.16	1.73	-32.45
OC1CC2C[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)N2C1	REAL250004704864	0	39	0.0	-47.39	294.28	2.19	-45.20
OC1CC2C[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)N2C1	REAL250004704864	1	39	0.0	-47.34	294.22	2.18	-45.16
CC1NC(NC2=CC=CC(CC3=NN=N[N-]3)=C2)=[NH+]C1C	REAL250004704865	0	37	0.0	-44.73	300.42	5.53	-39.20
CC1NC(NC2=CC=CC(CC3=N[N-]N=N3)=C2)=[NH+]C1C	REAL250004704865	1	37	0.0	-44.68	300.36	5.50	-39.18
CSCC[C@H](NC1=[NH+]C(C)C(C)N1)C1=NN=N[N-]1	REAL250004704866	0	37	0.0	-35.51	304.18	3.77	-31.74
CSCC[C@H](NC1=[NH+]C(C)C(C)N1)C1=N[N-]N=N1	REAL250004704866	1	37	0.0	-35.48	304.12	3.75	-31.73
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]C3CCCC3N2)=C1	REAL250004704867	0	38	0.0	-45.82	302.89	6.27	-39.55
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]C3CCCC3N2)=C1	REAL250004704867	1	38	0.0	-45.80	302.83	6.24	-39.56
CSCC[C@H](NC1=[NH+]C2CCCC2N1)C1=NN=N[N-]1	REAL250004704868	0	38	0.0	-33.42	312.52	4.58	-28.84
CSCC[C@H](NC1=[NH+]C2CCCC2N1)C1=N[N-]N=N1	REAL250004704868	1	38	0.0	-33.39	312.47	4.55	-28.84
C1CC2NC(N3CCC(C4=NN=N[N-]4)CC3)=[NH+]C2C1	REAL250004704869	0	38	0.0	-46.71	284.60	5.22	-41.49
C1CC2NC(N3CCC(C4=N[N-]N=N4)CC3)=[NH+]C2C1	REAL250004704869	1	38	0.0	-46.66	284.55	5.21	-41.45
OC[C@@H]1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704870	0	35	0.0	-38.62	291.08	1.51	-37.11
OC[C@@H]1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704870	1	35	0.0	-38.63	291.02	1.48	-37.15
CSCC[C@H](NC1=[NH+]C[C@@H](CO)N1)C1=NN=N[N-]1	REAL250004704871	0	35	0.0	-35.38	300.47	-0.16	-35.54
CSCC[C@H](NC1=[NH+]C[C@@H](CO)N1)C1=N[N-]N=N1	REAL250004704871	1	35	0.0	-35.34	300.41	-0.18	-35.52
OC[C@@H]1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704872	0	35	0.0	-49.72	272.86	0.47	-49.25
OC[C@@H]1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704872	1	35	0.0	-49.74	272.80	0.45	-49.29
CC1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1C	REAL250004704873	0	37	0.0	-45.35	299.01	6.80	-38.55
CC1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1C	REAL250004704873	1	37	0.0	-45.34	298.96	6.77	-38.57
CSCC[C@H](NC1=[NH+]CC(C)N1C)C1=NN=N[N-]1	REAL250004704874	0	37	0.0	-33.03	308.35	5.11	-27.92
CSCC[C@H](NC1=[NH+]CC(C)N1C)C1=N[N-]N=N1	REAL250004704874	1	37	0.0	-33.04	308.29	5.09	-27.95
C[C@H]1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1CC(F)F	REAL250004704875	0	40	0.0	-48.10	312.92	6.12	-41.98
C[C@H]1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1CC(F)F	REAL250004704875	1	40	0.0	-48.02	312.86	6.11	-41.91
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]C[C@H]3CCCCN23)=C1	REAL250004704876	0	41	0.0	-45.01	319.87	7.91	-37.10
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]C[C@H]3CCCCN23)=C1	REAL250004704876	1	41	0.0	-44.94	319.81	7.88	-37.06
CSCC[C@H](NC1=[NH+]C[C@H]2CCCCN12)C1=NN=N[N-]1	REAL250004704877	0	41	0.0	-34.01	329.18	6.27	-27.74
CSCC[C@H](NC1=[NH+]C[C@H]2CCCCN12)C1=N[N-]N=N1	REAL250004704877	1	41	0.0	-33.99	329.13	6.24	-27.75
C1[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N2CCCC[C@H]12	REAL250004704878	0	41	0.0	-45.65	302.24	6.17	-39.48
C1[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N2CCCC[C@H]12	REAL250004704878	1	41	0.0	-45.57	302.19	6.15	-39.42
CC(C)(C)C1C[NH+]=C(NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004704879	0	43	0.0	-46.94	332.80	6.80	-40.14
CC(C)(C)C1C[NH+]=C(NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004704879	1	43	0.0	-46.93	332.74	6.77	-40.16
CSCC[C@H](NC1=[NH+]CC(C(C)(C)C)N1)C1=NN=N[N-]1	REAL250004704880	0	43	0.0	-33.12	342.18	5.11	-28.01
CSCC[C@H](NC1=[NH+]CC(C(C)(C)C)N1)C1=N[N-]N=N1	REAL250004704880	1	43	0.0	-33.06	342.13	5.09	-27.97
CC(C)(C)C1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704881	0	43	0.0	-48.51	314.50	5.74	-42.77
CC(C)(C)C1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704881	1	43	0.0	-48.53	314.45	5.72	-42.81
CC(C)(C)CC1C[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004704882	0	46	0.0	-48.11	333.07	6.72	-41.39
CC(C)(C)CC1C[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004704882	1	46	0.0	-48.08	333.02	6.71	-41.37
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+][C@@H]3CCCC[C@H]3N2)=C1	REAL250004704883	0	41	0.0	-44.78	320.24	6.18	-38.60
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+][C@@H]3CCCC[C@H]3N2)=C1	REAL250004704883	1	41	0.0	-44.76	320.18	6.16	-38.60
CSCC[C@H](NC1=[NH+][C@@H]2CCCC[C@H]2N1)C1=NN=N[N-]1	REAL250004704884	0	41	0.0	-33.32	329.66	4.44	-28.88
CSCC[C@H](NC1=[NH+][C@@H]2CCCC[C@H]2N1)C1=N[N-]N=N1	REAL250004704884	1	41	0.0	-33.30	329.60	4.42	-28.88
C1CC[C@H]2[NH+]=C(N3CCC(C4=NN=N[N-]4)CC3)N[C@@H]2C1	REAL250004704885	0	41	0.0	-45.74	302.20	5.11	-40.63
C1CC[C@H]2[NH+]=C(N3CCC(C4=N[N-]N=N4)CC3)N[C@@H]2C1	REAL250004704885	1	41	0.0	-45.72	302.14	5.10	-40.62
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]C[C@@H]3CCCCN23)=C1	REAL250004704886	0	41	0.0	-45.02	319.60	7.94	-37.08
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]C[C@@H]3CCCCN23)=C1	REAL250004704886	1	41	0.0	-44.98	319.55	7.92	-37.06
CSCC[C@H](NC1=[NH+]C[C@@H]2CCCCN12)C1=NN=N[N-]1	REAL250004704887	0	41	0.0	-32.41	329.16	6.25	-26.16
CSCC[C@H](NC1=[NH+]C[C@@H]2CCCCN12)C1=N[N-]N=N1	REAL250004704887	1	41	0.0	-32.39	329.10	6.22	-26.17
C1[NH+]=C(N2CCC(C3=NN=N[N-]3)CC2)N2CCCC[C@@H]12	REAL250004704888	0	41	0.0	-45.59	302.36	6.16	-39.43
C1[NH+]=C(N2CCC(C3=N[N-]N=N3)CC2)N2CCCC[C@@H]12	REAL250004704888	1	41	0.0	-45.57	302.30	6.15	-39.42
CC1CNC(NC2=CC=CC(CC3=NN=N[N-]3)=C2)=[NH+]C1	REAL250004704889	0	37	0.0	-44.24	297.29	5.69	-38.55
CC1CNC(NC2=CC=CC(CC3=N[N-]N=N3)=C2)=[NH+]C1	REAL250004704889	1	37	0.0	-44.25	297.23	5.67	-38.58
CSCC[C@H](NC1=[NH+]CC(C)CN1)C1=NN=N[N-]1	REAL250004704890	0	37	0.0	-34.23	305.47	4.00	-30.23
CSCC[C@H](NC1=[NH+]CC(C)CN1)C1=N[N-]N=N1	REAL250004704890	1	37	0.0	-34.19	305.42	3.99	-30.20
O[C@H]1C[C@H]2[NH+]=C(NC3=CC=CC(CC4=NN=N[N-]4)=C3)N[C@H]2C1	REAL250004704891	0	39	0.0	-49.21	314.51	2.86	-46.35
O[C@H]1C[C@H]2[NH+]=C(NC3=CC=CC(CC4=N[N-]N=N4)=C3)N[C@H]2C1	REAL250004704891	1	39	0.0	-49.14	314.45	2.83	-46.31
CSCC[C@H](NC1=[NH+][C@H]2C[C@@H](O)C[C@H]2N1)C1=NN=N[N-]1	REAL250004704892	0	39	0.0	-41.13	323.75	1.27	-39.86
CSCC[C@H](NC1=[NH+][C@H]2C[C@@H](O)C[C@H]2N1)C1=N[N-]N=N1	REAL250004704892	1	39	0.0	-41.10	323.69	1.24	-39.86
O[C@H]1C[C@H]2NC(N3CCC(C4=NN=N[N-]4)CC3)=[NH+][C@H]2C1	REAL250004704893	0	39	0.0	-49.60	296.30	1.89	-47.71
O[C@H]1C[C@H]2NC(N3CCC(C4=N[N-]N=N4)CC3)=[NH+][C@H]2C1	REAL250004704893	1	39	0.0	-49.62	296.24	1.87	-47.75
C1CN(C2=[NH+][C@H]3CCCCC[C@H]3N2)CCC1C1=NN=N[N-]1	REAL250004704894	0	44	0.0	-47.24	315.58	5.99	-41.25
C1CN(C2=[NH+][C@H]3CCCCC[C@H]3N2)CCC1C1=N[N-]N=N1	REAL250004704894	1	44	0.0	-47.21	315.52	5.97	-41.24
COCCN1CC[NH+]=C1N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004704895	0	41	0.0	-32.95	343.24	4.45	-28.50
COCCN1CC[NH+]=C1N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004704895	1	41	0.0	-32.90	343.18	4.43	-28.47
COCCN1CC[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704896	0	41	0.0	-46.88	315.93	4.27	-42.61
COCCN1CC[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704896	1	41	0.0	-46.83	315.88	4.26	-42.57
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]CCN2CC2CC2)=C1	REAL250004704897	0	41	0.0	-45.28	332.75	8.56	-36.72
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]CCN2CC2CC2)=C1	REAL250004704897	1	41	0.0	-45.29	332.69	8.54	-36.75
CSCC[C@H](NC1=[NH+]CCN1CC1CC1)C1=NN=N[N-]1	REAL250004704898	0	41	0.0	-33.07	341.97	6.92	-26.15
CSCC[C@H](NC1=[NH+]CCN1CC1CC1)C1=N[N-]N=N1	REAL250004704898	1	41	0.0	-33.03	341.92	6.90	-26.13
C(C1CC1)N1CC[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704899	0	41	0.0	-46.69	313.06	6.72	-39.97
C(C1CC1)N1CC[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704899	1	41	0.0	-46.66	312.98	6.70	-39.96
CN1CCCN(C)C1=[NH+]C1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704900	0	40	0.0	-41.97	314.36	7.86	-34.11
CN1CCCN(C)C1=[NH+]C1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704900	1	40	0.0	-41.97	314.31	7.84	-34.13
CSCC[C@H]([NH+]=C1N(C)CCCN1C)C1=NN=N[N-]1	REAL250004704901	0	40	0.0	-31.67	318.73	5.77	-25.90
CSCC[C@H]([NH+]=C1N(C)CCCN1C)C1=N[N-]N=N1	REAL250004704901	1	40	0.0	-31.60	318.67	5.76	-25.84
CN1CCCN(C)C1=[N+]1CCC(C2=N[N-]N=N2)CC1	REAL250004704902	0	40	0.0	-42.57	292.62	6.27	-36.30
CN1CCCN(C)C1=[N+]1CCC(C2=NN=N[N-]2)CC1	REAL250004704902	1	40	0.0	-42.55	292.67	6.29	-36.26
CN1CCN(C)C1=[NH+]C1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704903	0	37	0.0	-45.72	307.37	6.50	-39.22
CN1CCN(C)C1=[NH+]C1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704903	1	37	0.0	-45.68	307.32	6.48	-39.20
CSCC[C@H]([NH+]=C1N(C)CCN1C)C1=NN=N[N-]1	REAL250004704904	0	37	0.0	-32.60	297.98	5.47	-27.13
CSCC[C@H]([NH+]=C1N(C)CCN1C)C1=N[N-]N=N1	REAL250004704904	1	37	0.0	-32.60	297.92	5.45	-27.15
CN1CCN(C)C1=[N+]1CCC(C2=N[N-]N=N2)CC1	REAL250004704905	0	37	0.0	-44.55	277.22	5.65	-38.90
CN1CCN(C)C1=[N+]1CCC(C2=NN=N[N-]2)CC1	REAL250004704905	1	37	0.0	-44.61	277.28	5.66	-38.95
CON1CC[NH+]=C1N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004704907	0	35	0.0	-35.71	303.50	4.21	-31.50
CON1CC[NH+]=C1N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004704907	1	35	0.0	-35.69	303.44	4.18	-31.51
CON1CC[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704908	0	35	0.0	-48.04	277.21	4.43	-43.61
CON1CC[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704908	1	35	0.0	-48.07	277.15	4.41	-43.66
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+][C@@H]3CCC[C@@H]3N2)=C1	REAL250004704909	0	38	0.0	-45.46	303.12	6.27	-39.19
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+][C@@H]3CCC[C@@H]3N2)=C1	REAL250004704909	1	38	0.0	-45.47	303.06	6.25	-39.22
CSCC[C@H](NC1=[NH+][C@H]2CCC[C@H]2N1)C1=NN=N[N-]1	REAL250004704910	0	38	0.0	-33.78	312.67	4.62	-29.16
CSCC[C@H](NC1=[NH+][C@H]2CCC[C@H]2N1)C1=N[N-]N=N1	REAL250004704910	1	38	0.0	-33.76	312.61	4.59	-29.17
C1C[C@H]2NC(N3CCC(C4=NN=N[N-]4)CC3)=[NH+][C@H]2C1	REAL250004704911	0	38	0.0	-46.96	285.08	5.21	-41.75
C1C[C@H]2NC(N3CCC(C4=N[N-]N=N4)CC3)=[NH+][C@H]2C1	REAL250004704911	1	38	0.0	-46.97	285.02	5.20	-41.77
C1=CC(CC2=NN=N[N-]2)=CC(NC2=[NH+]CCCCN2)=C1	REAL250004704912	0	37	0.0	-46.49	291.02	5.66	-40.83
C1=CC(CC2=N[N-]N=N2)=CC(NC2=[NH+]CCCCN2)=C1	REAL250004704912	1	37	0.0	-46.49	290.96	5.64	-40.85
CSCC[C@H](NC1=[NH+]CCCCN1)C1=NN=N[N-]1	REAL250004704913	0	37	0.0	-32.91	298.94	3.84	-29.07
CSCC[C@H](NC1=[NH+]CCCCN1)C1=N[N-]N=N1	REAL250004704913	1	37	0.0	-32.84	298.89	3.81	-29.03
CN1CCCC[NH+]=C1NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704914	0	40	0.0	-45.70	312.71	7.35	-38.35
CN1CCCC[NH+]=C1NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704914	1	40	0.0	-45.69	312.65	7.33	-38.36
CSCC[C@H](NC1=[NH+]CCCCN1C)C1=NN=N[N-]1	REAL250004704915	0	40	0.0	-32.38	325.55	5.61	-26.77
CSCC[C@H](NC1=[NH+]CCCCN1C)C1=N[N-]N=N1	REAL250004704915	1	40	0.0	-32.38	325.50	5.60	-26.78
CN1CCCC[NH+]=C1N1CCC(C2=NN=N[N-]2)CC1	REAL250004704916	0	40	0.0	-45.62	300.97	6.34	-39.28
CN1CCCC[NH+]=C1N1CCC(C2=N[N-]N=N2)CC1	REAL250004704916	1	40	0.0	-45.60	300.91	6.33	-39.27
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC[NH+](C2CC2)CC1	REAL250004705079	1	40	0.0	-61.30	314.12	5.94	-55.36
CC[N@@H+]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1C	REAL250004705239	0	42	0.0	-64.67	320.32	5.69	-58.98
CC[N@H+]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1C	REAL250004705239	1	42	0.0	-65.94	311.42	5.31	-60.63
CC[N@@H+]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1C	REAL250004705239	1	42	0.0	-64.64	320.38	5.71	-58.93
CC[N@H+]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1C	REAL250004705239	1	42	0.0	-65.97	311.48	5.34	-60.63
CC(C)[NH+]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705253	0	42	0.0	-64.77	320.29	5.73	-59.04
CC(C)[NH+]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705253	1	42	0.0	-64.81	320.35	5.76	-59.05
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC[N@H+](C)C(C)(C)C1	REAL250004705412	0	42	0.0	-66.33	313.76	5.64	-60.69
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC[N@@H+](C)C(C)(C)C1	REAL250004705412	1	42	0.0	-61.92	312.83	5.62	-56.30
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC[N@H+](C)C(C)(C)C1	REAL250004705412	1	42	0.0	-66.31	313.70	5.62	-60.69
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC[N@@H+](C)C(C)(C)C1	REAL250004705412	1	42	0.0	-61.88	312.77	5.59	-56.29