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COCC1(C(=O)[O-])C[N@H+](CCC2CC2(Cl)Cl)CCO1	REAL300010106117	1	38	0.0	-59.87	323.08	7.69	-52.18
COCC1(C(=O)[O-])C[N@@H+](CCC2CC2(Cl)Cl)CCO1	REAL300010106117	1	38	0.0	-48.58	321.39	7.55	-41.03
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COCC1(C(=O)[O-])C[N@H+](CCOC2=CC=CC=C2C)CCO1	REAL300010106122	1	45	0.0	-58.87	345.74	7.79	-51.08
COCC1(C(=O)[O-])C[N@@H+](CCOC2=CC=CC=C2C)CCO1	REAL300010106122	1	45	0.0	-50.19	345.73	7.66	-42.53
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COCC1(C(=O)[O-])C[N@@H+](CCOC2=C(C)C=CC=C2C)CCO1	REAL300010106123	1	48	0.0	-55.65	364.14	8.29	-47.36
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COCC1(C(=O)[O-])C[N@@H+](CCCC2=CC=CC(F)=C2)CCO1	REAL300010106132	1	44	0.0	-61.05	346.19	8.79	-52.26
COCC1(C(=O)[O-])C[N@H+](CCOC2=CC(F)=CC(Br)=C2)CCO1	REAL300010106137	1	42	0.0	-52.03	353.33	7.50	-44.53
COCC1(C(=O)[O-])C[N@@H+](CCOC2=CC(F)=CC(Br)=C2)CCO1	REAL300010106137	1	42	0.0	-51.64	353.36	7.60	-44.04
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(C(F)F)C=C2)CCO1	REAL300010106138	1	41	0.0	-47.88	329.95	7.94	-39.94
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(C(F)F)C=C2)CCO1	REAL300010106138	1	41	0.0	-50.73	329.96	8.07	-42.66
COCC1(C(=O)[O-])C[N@H+](CCOC2=CC=CC=C2C(=O)OC)CCO1	REAL300010106140	1	48	0.0	-57.15	378.31	8.41	-48.74
COCC1(C(=O)[O-])C[N@@H+](CCOC2=CC=CC=C2C(=O)OC)CCO1	REAL300010106140	1	48	0.0	-59.39	378.30	8.29	-51.10
COCC1(C(=O)[O-])C[N@H+](CC2(CC(=O)OC)CC2)CCO1	REAL300010106145	1	44	0.0	-58.07	330.75	6.95	-51.12
COCC1(C(=O)[O-])C[N@@H+](CC2(CC(=O)OC)CC2)CCO1	REAL300010106145	1	44	0.0	-58.35	330.76	6.81	-51.54
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(C(=O)OC)C=C2)CCO1	REAL300010106148	1	44	0.0	-51.55	350.57	7.67	-43.88
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(C(=O)OC)C=C2)CCO1	REAL300010106148	1	44	0.0	-53.44	350.62	7.81	-45.63
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(C(=O)OC)C=C2)CCO1	REAL300010106182	1	44	0.0	-51.55	350.57	7.67	-43.88
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(C(=O)OC)C=C2)CCO1	REAL300010106182	1	44	0.0	-53.44	350.62	7.81	-45.63
CCOC(=O)CCCCC[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106183	0	49	0.0	-60.79	378.69	8.36	-52.43
CCOC(=O)CCCCC[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106183	1	49	0.0	-61.13	378.69	8.20	-52.93
CCOC(=O)CCCC[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106184	0	46	0.0	-63.26	357.19	7.56	-55.70
CCOC(=O)CCCC[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106184	1	46	0.0	-63.58	357.19	7.43	-56.15
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COCC1(C(=O)[O-])C[N@@H+](CCC(=O)N(C)CC(=O)OC)CCO1	REAL300010106192	1	47	0.0	-68.66	370.23	5.79	-62.87
COCC1(C(=O)[O-])C[N@H+](CCOC2=CC=C3C(C)=CC(=O)OC3=C2)CCO1	REAL300010106196	1	50	0.0	-66.80	391.45	8.89	-57.91
COCC1(C(=O)[O-])C[N@@H+](CCOC2=CC=C3C(C)=CC(=O)OC3=C2)CCO1	REAL300010106196	1	50	0.0	-67.94	391.48	8.99	-58.95
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C3OC(C(=O)OC)=CC3=C2)CCO1	REAL300010106197	1	47	0.0	-55.19	379.88	8.19	-47.00
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CCCCOC(=O)CC[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106199	1	46	0.0	-45.74	357.16	7.33	-38.41
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COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2C2CC2)CCO1	REAL300010106203	1	45	0.0	-51.48	340.12	9.14	-42.34
COCC1(C(=O)[O-])C[N@H+](CC2=CC(C(C)C)=CC=C2OC)CCO1	REAL300010106205	1	51	0.0	-44.00	384.75	8.43	-35.57
COCC1(C(=O)[O-])C[N@@H+](CC2=CC(C(C)C)=CC=C2OC)CCO1	REAL300010106205	1	51	0.0	-54.01	384.82	8.51	-45.50
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COCC1(C(=O)[O-])C[N@H+](CCSC2=CC=CC(OC)=C2)CCO1	REAL300010106216	1	46	0.0	-47.41	366.52	7.61	-39.80
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COCC1(C(=O)[O-])C[N@H+](CC(CC2=CC=C(F)C=C2)OC)CCO1	REAL300010106253	0	48	0.0	-61.91	373.77	8.02	-53.89
COCC1(C(=O)[O-])C[N@@H+](CC(CC2=CC=C(F)C=C2)OC)CCO1	REAL300010106253	1	48	0.0	-60.64	369.20	7.61	-53.03
COCC1(C(=O)[O-])C[N@H+](CCC2SCCS2)CCO1	REAL300010106258	0	40	0.0	-42.84	324.21	7.26	-35.58
COCC1(C(=O)[O-])C[N@@H+](CCC2SCCS2)CCO1	REAL300010106258	1	40	0.0	-56.66	323.84	7.27	-49.39
COCC1(C(=O)[O-])C[N@H+](CC2CCCCC2(F)F)CCO1	REAL300010106260	0	44	0.0	-42.15	326.93	7.49	-34.66
COCC1(C(=O)[O-])C[N@@H+](CC2CCCCC2(F)F)CCO1	REAL300010106260	1	44	0.0	-53.56	324.81	7.71	-45.85
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(C3CC3)C=C2)CCO1	REAL300010106261	1	45	0.0	-53.83	345.03	9.34	-44.49
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(C3CC3)C=C2)CCO1	REAL300010106261	1	45	0.0	-54.11	345.08	9.21	-44.90
COCC1(C(=O)[O-])C[N@H+](CC(OC)C2CCCCC2)CCO1	REAL300010106262	0	51	0.0	-53.64	365.16	7.25	-46.39
COCC1(C(=O)[O-])C[N@@H+](CC(OC)C2CCCCC2)CCO1	REAL300010106262	1	51	0.0	-54.44	363.12	7.34	-47.10
COCC1(C(=O)[O-])C[N@H+](CC(OC)C2CCCC2)CCO1	REAL300010106263	0	48	0.0	-55.29	348.07	6.85	-48.44
COCC1(C(=O)[O-])C[N@@H+](CC(OC)C2CCCC2)CCO1	REAL300010106263	1	48	0.0	-43.70	347.96	6.57	-37.13
COCC1(C(=O)[O-])C[N@H+](CCOC2=CC=CC=C2OC)CCO1	REAL300010106267	1	46	0.0	-58.10	354.91	6.91	-51.19
COCC1(C(=O)[O-])C[N@@H+](CCOC2=CC=CC=C2OC)CCO1	REAL300010106267	1	46	0.0	-53.42	354.91	6.79	-46.63
COCC1(C(=O)[O-])C[N@H+](CCC2CCC3=CC=CC=C32)CCO1	REAL300010106268	0	48	0.0	-47.43	360.54	9.60	-37.83
COCC1(C(=O)[O-])C[N@@H+](CCC2CCC3=CC=CC=C32)CCO1	REAL300010106268	1	48	0.0	-47.34	358.81	9.62	-37.72
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC(C(C)C)=C2)CCO1	REAL300010106275	1	47	0.0	-53.16	356.03	9.17	-43.99
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC(C(C)C)=C2)CCO1	REAL300010106275	1	47	0.0	-44.31	356.00	9.06	-35.25
COCC1(C(=O)[O-])CN(CC(O)C[NH+]2CCCC2)CCO1	REAL300010106276	0	47	0.0	-70.39	345.07	2.26	-68.13
COCC1(C(=O)[O-])C[N@H+](CC(OC)C2=CC=CC=C2)CCO1	REAL300010106280	1	45	0.0	-45.87	348.86	7.10	-38.77
COCC1(C(=O)[O-])C[N@@H+](CC(OC)C2=CC=CC=C2)CCO1	REAL300010106280	1	45	0.0	-43.82	348.85	7.26	-36.56
COCC1(C(=O)[O-])C[N@H+](CCOC2CCOCC2)CCO1	REAL300010106290	1	46	0.0	-48.61	344.33	4.53	-44.08
COCC1(C(=O)[O-])C[N@@H+](CCOC2CCOCC2)CCO1	REAL300010106290	1	46	0.0	-57.47	344.43	4.59	-52.88
COCC1(C(=O)[O-])C[N@H+](CC2=C(C)C=C(C)N=C2C)CCO1	REAL300010106295	1	46	0.0	-45.27	339.73	6.58	-38.69
COCC1(C(=O)[O-])C[N@@H+](CC2=C(C)C=C(C)N=C2C)CCO1	REAL300010106295	1	46	0.0	-47.63	339.90	6.78	-40.85
CCC1=CC=C(C(CC(C)C)[N@@H+]2CCOC(COC)(C(=O)[O-])C2)C=C1	REAL300010106297	0	56	0.0	-49.79	410.27	11.13	-38.66
CCC1=CC=C(C(CC(C)C)[N@H+]2CCOC(COC)(C(=O)[O-])C2)C=C1	REAL300010106297	1	56	0.0	-53.21	408.51	11.00	-42.21
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC3=C2CCOC3)CCO1	REAL300010106310	0	46	0.0	-45.71	344.04	7.09	-38.62
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC3=C2CCOC3)CCO1	REAL300010106310	1	46	0.0	-47.66	343.77	7.15	-40.51
COCC1(C(=O)[O-])C[N@H+](CC2CCC(C)(C)CO2)CCO1	REAL300010106316	0	48	0.0	-53.24	347.76	6.63	-46.61
COCC1(C(=O)[O-])C[N@@H+](CC2CCC(C)(C)CO2)CCO1	REAL300010106316	1	48	0.0	-45.87	347.80	6.52	-39.35
COCC1(C(=O)[O-])C[N@H+](CCC2=CC=CC3=C2OC(F)(F)O3)CCO1	REAL300010106317	1	44	0.0	-53.13	357.85	6.94	-46.19
COCC1(C(=O)[O-])C[N@@H+](CCC2=CC=CC3=C2OC(F)(F)O3)CCO1	REAL300010106317	1	44	0.0	-63.85	357.89	7.04	-56.81
COCC1(C(=O)[O-])C[N@H+](CCOC2=CC=C(C=CC(=O)OC)C=C2)CCO1	REAL300010106322	1	52	0.0	-56.38	411.64	8.71	-47.67
COCC1(C(=O)[O-])C[N@@H+](CCOC2=CC=C(C=CC(=O)OC)C=C2)CCO1	REAL300010106322	1	52	0.0	-64.02	411.70	8.77	-55.25
COCC1(C(=O)[O-])C[N@H+](CC2=C(C)N=C(C3=CC=CC=C3)O2)CCO1	REAL300010106326	1	47	0.0	-50.47	367.32	5.97	-44.50
COCC1(C(=O)[O-])C[N@@H+](CC2=C(C)N=C(C3=CC=CC=C3)O2)CCO1	REAL300010106326	1	47	0.0	-55.93	374.78	6.48	-49.45
COCC1(C(=O)[O-])C[N@@H+](C2CCN(C(=O)OC(C)(C)C)C2)CCO1	REAL300010106332	1	52	0.0	-65.48	387.03	6.49	-58.99
COCC1(C(=O)[O-])C[N@H+](C2CCN(C(=O)OC(C)(C)C)C2)CCO1	REAL300010106332	1	52	0.0	-47.70	386.98	6.40	-41.30
COCC1(C(=O)[O-])C[N@H+](CC2CC(C)(C)OC2(C)C)CCO1	REAL300010106333	0	51	0.0	-59.01	361.01	6.76	-52.25
COCC1(C(=O)[O-])C[N@@H+](CC2CC(C)(C)OC2(C)C)CCO1	REAL300010106333	1	51	0.0	-59.57	361.23	6.61	-52.96
COCC1(C(=O)[O-])C[N@H+](CC2=NC3=CC(Cl)=CC=C3C=C2)CCO1	REAL300010106334	1	43	0.0	-54.44	354.36	7.83	-46.61
COCC1(C(=O)[O-])C[N@@H+](CC2=NC3=CC(Cl)=CC=C3C=C2)CCO1	REAL300010106334	1	43	0.0	-56.52	354.41	8.30	-48.22
COCC1(C(=O)[O-])C[N@H+](CCCOC(F)(F)F)CCO1	REAL300010106337	1	38	0.0	-59.97	310.38	4.70	-55.27
COCC1(C(=O)[O-])C[N@@H+](CCCOC(F)(F)F)CCO1	REAL300010106337	1	38	0.0	-60.27	310.38	4.57	-55.70
COCC1(C(=O)[O-])C[N@H+](CC2CCC(C3=CC=CC=C3)O2)CCO1	REAL300010106338	0	49	0.0	-49.78	372.85	8.33	-41.45
COCC1(C(=O)[O-])C[N@@H+](CC2CCC(C3=CC=CC=C3)O2)CCO1	REAL300010106338	1	49	0.0	-51.49	372.88	8.52	-42.97
COCC1(C(=O)[O-])C[N@H+](CCCCS(C)(=O)=O)CCO1	REAL300010106339	1	43	0.0	-71.01	343.51	3.39	-67.62
COCC1(C(=O)[O-])C[N@@H+](CCCCS(C)(=O)=O)CCO1	REAL300010106339	1	43	0.0	-54.94	343.48	3.30	-51.64
COCC1(C(=O)[O-])C[N@H+](CC2CCC3(CCOCC3)O2)CCO1	REAL300010106340	0	50	0.0	-55.61	363.59	5.53	-50.08
COCC1(C(=O)[O-])C[N@@H+](CC2CCC3(CCOCC3)O2)CCO1	REAL300010106340	1	50	0.0	-50.62	365.44	5.56	-45.06
COCC1(C(=O)[O-])C[N@H+](CC2CCCC(C)(C)O2)CCO1	REAL300010106341	0	48	0.0	-46.21	345.68	6.45	-39.76
COCC1(C(=O)[O-])C[N@@H+](CC2CCCC(C)(C)O2)CCO1	REAL300010106341	1	48	0.0	-54.36	345.73	6.54	-47.82
COCC1(C(=O)[O-])C[N@H+](CC2CCCC(C3=CC=CC=C3)O2)CCO1	REAL300010106342	0	52	0.0	-54.70	390.84	9.41	-45.29
COCC1(C(=O)[O-])C[N@@H+](CC2CCCC(C3=CC=CC=C3)O2)CCO1	REAL300010106342	1	52	0.0	-59.09	384.09	8.93	-50.16
COCC1(C(=O)[O-])C[N@H+](CC2CCC3(CCOCC3)CO2)CCO1	REAL300010106343	0	53	0.0	-57.00	373.98	5.90	-51.10
COCC1(C(=O)[O-])C[N@@H+](CC2CCC3(CCOCC3)CO2)CCO1	REAL300010106343	1	53	0.0	-56.77	374.07	5.73	-51.04
COCC1(C(=O)[O-])C[N@H+](CC2CCC3(CCCC3)O2)CCO1	REAL300010106346	0	49	0.0	-49.39	356.20	7.11	-42.28
COCC1(C(=O)[O-])C[N@@H+](CC2CCC3(CCCC3)O2)CCO1	REAL300010106346	1	49	0.0	-55.49	356.07	7.09	-48.40
COCC1(C(=O)[O-])C[N@H+](CCC2CCCC2(F)F)CCO1	REAL300010106347	0	44	0.0	-57.55	330.94	7.73	-49.82
COCC1(C(=O)[O-])C[N@@H+](CCC2CCCC2(F)F)CCO1	REAL300010106347	1	44	0.0	-40.06	330.90	7.63	-32.43
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC3=NC=CC=C23)CCO1	REAL300010106352	0	43	0.0	-57.92	332.95	7.55	-50.37
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC3=NC=CC=C23)CCO1	REAL300010106352	1	43	0.0	-58.52	333.14	7.39	-51.13
COCC1(C(=O)[O-])C[N@H+](CC2=C(C)C=CC3=CC(C)=CC=C32)CCO1	REAL300010106353	0	50	0.0	-51.43	371.74	10.40	-41.03
COCC1(C(=O)[O-])C[N@@H+](CC2=C(C)C=CC3=CC(C)=CC=C32)CCO1	REAL300010106353	1	50	0.0	-51.81	371.28	10.20	-41.61
COCC1(C(=O)[O-])C[N@H+](CC2CC3C(C2)C3(F)F)CCO1	REAL300010106355	0	42	0.0	-61.91	322.76	7.86	-54.05
COCC1(C(=O)[O-])C[N@@H+](CC2CC3C(C2)C3(F)F)CCO1	REAL300010106355	1	42	0.0	-64.02	320.26	7.68	-56.34
COCC1(C(=O)[O-])C[N@H+](CC2=C(C)C=C(C#N)C=C2C)CCO1	REAL300010106356	1	45	0.0	-49.31	345.17	8.27	-41.04
COCC1(C(=O)[O-])C[N@@H+](CC2=C(C)C=C(C#N)C=C2C)CCO1	REAL300010106356	1	45	0.0	-60.05	344.05	8.25	-51.80
COCC1(C(=O)[O-])C[N@H+](CC2=CC(Cl)=CC3=CC=CC=C32)CCO1	REAL300010106357	1	44	0.0	-53.77	354.52	9.95	-43.82
COCC1(C(=O)[O-])C[N@@H+](CC2=CC(Cl)=CC3=CC=CC=C32)CCO1	REAL300010106357	1	44	0.0	-54.27	354.75	9.77	-44.50
COCC1(C(=O)[O-])C[N@H+](CC(C)COCC2=CC=CC=C2)CCO1	REAL300010106359	0	51	0.0	-56.53	390.50	8.88	-47.65
COCC1(C(=O)[O-])C[N@@H+](CC(C)COCC2=CC=CC=C2)CCO1	REAL300010106359	1	51	0.0	-61.91	390.51	8.76	-53.15
COCC1(C(=O)[O-])C[N@H+](CC2CCC3(CCC3)CO2)CCO1	REAL300010106360	0	49	0.0	-53.47	356.78	7.26	-46.21
COCC1(C(=O)[O-])C[N@@H+](CC2CCC3(CCC3)CO2)CCO1	REAL300010106360	1	49	0.0	-46.89	355.86	7.12	-39.77
COCC1(C(=O)[O-])C[N@H+](C[C@H]2[C@H](C3=CC=CC=C3)C2(F)F)CCO1	REAL300010106364	0	45	0.0	-50.22	354.84	9.24	-40.98
COCC1(C(=O)[O-])C[N@@H+](C[C@H]2[C@H](C3=CC=CC=C3)C2(F)F)CCO1	REAL300010106364	1	45	0.0	-59.41	356.67	9.35	-50.06
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC=C2CC(C)C)CCO1	REAL300010106366	0	50	0.0	-42.18	363.59	9.43	-32.75
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2CC(C)C)CCO1	REAL300010106366	1	50	0.0	-43.20	366.67	9.61	-33.59
CCC1=C(C[N@@H+]2CCOC(COC)(C(=O)[O-])C2)C2=CC=CC=C2C=C1	REAL300010106367	0	50	0.0	-50.48	369.53	10.37	-40.11
CCC1=C(C[N@H+]2CCOC(COC)(C(=O)[O-])C2)C2=CC=CC=C2C=C1	REAL300010106367	1	50	0.0	-50.53	368.60	10.30	-40.23
CCSC1=CC=CC=C1C[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106369	1	45	0.0	-45.73	354.09	8.84	-36.89
CCSC1=CC=CC=C1C[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106369	1	45	0.0	-44.60	354.07	8.96	-35.64
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC=C2F)CCO1	REAL300010106372	1	46	0.0	-70.73	364.33	4.77	-65.96
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC=C2F)CCO1	REAL300010106372	1	46	0.0	-60.83	364.30	4.68	-56.15
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC(C)=C2)CCO1	REAL300010106373	1	49	0.0	-51.96	379.47	5.13	-46.83
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC(C)=C2)CCO1	REAL300010106373	1	49	0.0	-51.92	379.56	5.24	-46.68
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC=C2C)CCO1	REAL300010106374	1	49	0.0	-51.60	378.14	5.20	-46.40
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC=C2C)CCO1	REAL300010106374	1	49	0.0	-51.66	378.22	5.31	-46.35
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=C(C)C=CC=C2C)CCO1	REAL300010106375	1	52	0.0	-58.89	399.90	6.21	-52.68
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=C(C)C=CC=C2C)CCO1	REAL300010106375	1	52	0.0	-50.34	399.95	6.09	-44.25
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=C(C#N)C=C2)CCO1	REAL300010106376	1	47	0.0	-71.43	378.92	5.10	-66.33
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=C(C#N)C=C2)CCO1	REAL300010106376	1	47	0.0	-60.66	378.88	5.04	-55.62
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=C(Cl)C=C2Cl)CCO1	REAL300010106377	1	46	0.0	-54.78	390.82	5.52	-49.26
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=C(Cl)C=C2Cl)CCO1	REAL300010106377	1	46	0.0	-59.55	390.83	5.67	-53.88
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC3=CC=CC=C32)CCO1	REAL300010106378	1	52	0.0	-68.17	403.14	7.02	-61.15
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC3=CC=CC=C32)CCO1	REAL300010106378	1	52	0.0	-57.79	403.11	6.93	-50.86
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC([N+](=O)[O-])=C2)CCO1	REAL300010106379	1	48	0.0	-69.04	386.30	5.36	-63.68
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC([N+](=O)[O-])=C2)CCO1	REAL300010106379	1	48	0.0	-61.67	386.36	5.24	-56.43
COCC1(C(=O)[O-])C[N@H+](CC(O)COCC2=CC=CC=C2)CCO1	REAL300010106380	0	49	0.0	-65.50	383.65	5.17	-60.33
COCC1(C(=O)[O-])C[N@@H+](CC(O)COCC2=CC=CC=C2)CCO1	REAL300010106380	1	49	0.0	-51.17	383.70	5.04	-46.13
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=C(C)C=CC(C)=C2C)CCO1	REAL300010106381	1	55	0.0	-64.68	417.61	6.78	-57.90
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=C(C)C=CC(C)=C2C)CCO1	REAL300010106381	1	55	0.0	-59.29	416.99	6.58	-52.71
CCOC1=CC=C(OCC(O)C[N@@H+]2CCOC(COC)(C(=O)[O-])C2)C=C1	REAL300010106382	1	53	0.0	-68.31	409.44	4.91	-63.40
CCOC1=CC=C(OCC(O)C[N@H+]2CCOC(COC)(C(=O)[O-])C2)C=C1	REAL300010106382	1	53	0.0	-57.77	409.42	4.84	-52.93
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC(Cl)=CC=C2Cl)CCO1	REAL300010106383	1	46	0.0	-52.53	390.83	5.53	-47.00
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC(Cl)=CC=C2Cl)CCO1	REAL300010106383	1	46	0.0	-56.78	390.84	5.68	-51.10
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=C(C(C)(C)C)C=C2C)CCO1	REAL300010106384	1	61	0.0	-51.16	454.31	7.53	-43.63
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=C(C(C)(C)C)C=C2C)CCO1	REAL300010106384	1	61	0.0	-55.36	454.32	7.68	-47.68
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2CCCC3=CC=CC=C32)CCO1	REAL300010106385	1	56	0.0	-58.88	422.47	7.00	-51.88
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2CCCC3=CC=CC=C32)CCO1	REAL300010106385	1	56	0.0	-51.13	422.41	6.87	-44.26
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC=C2[N+](=O)[O-])CCO1	REAL300010106386	1	48	0.0	-63.13	384.09	5.85	-57.28
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC=C2[N+](=O)[O-])CCO1	REAL300010106386	1	48	0.0	-69.66	384.10	6.01	-63.65
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC(C)=CC(C)=C2)CCO1	REAL300010106387	1	52	0.0	-59.84	400.91	6.02	-53.82
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC(C)=CC(C)=C2)CCO1	REAL300010106387	1	52	0.0	-51.96	400.97	5.90	-46.06
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=C(F)C=C2)CCO1	REAL300010106388	1	46	0.0	-68.12	364.50	4.77	-63.35
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=C(F)C=C2)CCO1	REAL300010106388	1	46	0.0	-57.61	364.47	4.70	-52.91
COCC1(C(=O)[O-])C[N@H+](CC(O)COCC(C)C)CCO1	REAL300010106389	0	48	0.0	-56.55	365.33	3.61	-52.94
COCC1(C(=O)[O-])C[N@@H+](CC(O)COCC(C)C)CCO1	REAL300010106389	1	48	0.0	-52.93	365.32	3.53	-49.40
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC=C2Cl)CCO1	REAL300010106390	1	46	0.0	-69.07	374.13	5.25	-63.82
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC=C2Cl)CCO1	REAL300010106390	1	46	0.0	-58.93	374.10	5.16	-53.77
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=C(Cl)C=C2)CCO1	REAL300010106391	1	46	0.0	-67.42	374.82	5.22	-62.20
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=C(Cl)C=C2)CCO1	REAL300010106391	1	46	0.0	-56.82	374.79	5.15	-51.67
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC(C)=CC=C2C)CCO1	REAL300010106392	1	52	0.0	-51.59	399.55	5.87	-45.72
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC(C)=CC=C2C)CCO1	REAL300010106392	1	52	0.0	-51.61	399.63	5.98	-45.63
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=C(C)C=C2C)CCO1	REAL300010106393	1	52	0.0	-51.54	399.54	5.87	-45.67
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=C(C)C=C2C)CCO1	REAL300010106393	1	52	0.0	-55.85	399.56	6.02	-49.83
C=CCC1=CC=C(OCC(O)C[N@@H+]2CCOC(COC)(C(=O)[O-])C2)C(OC)=C1	REAL300010106394	1	57	0.0	-53.84	443.01	6.37	-47.47
C=CCC1=CC=C(OCC(O)C[N@H+]2CCOC(COC)(C(=O)[O-])C2)C(OC)=C1	REAL300010106394	1	57	0.0	-58.77	443.03	6.52	-52.25
COCC1(C(=O)[O-])C[N@H+](CC(O)C2=CC=C(F)C=C2)CCO1	REAL300010106395	1	42	0.0	-61.65	331.37	5.12	-56.53
COCC1(C(=O)[O-])C[N@@H+](CC(O)C2=CC=C(F)C=C2)CCO1	REAL300010106395	1	42	0.0	-49.73	331.61	4.99	-44.74
COCC1(C(=O)[O-])C[N@H+](CC(O)CN2C3=C(C=CC=C3)C3=C2C=CC=C3)CCO1	REAL300010106396	0	55	0.0	-71.88	427.12	9.00	-62.88
COCC1(C(=O)[O-])C[N@@H+](CC(O)CN2C3=C(C=CC=C3)C3=C2C=CC=C3)CCO1	REAL300010106396	1	55	0.0	-61.46	427.12	8.91	-52.55
CCCCOCC(O)C[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106397	0	48	0.0	-56.73	366.72	3.70	-53.03
CCCCOCC(O)C[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106397	1	48	0.0	-53.24	366.71	3.61	-49.63
COCC1(C(=O)[O-])C[N@H+](CC(O)CC2=CC=CC=C2)CCO1	REAL300010106398	0	45	0.0	-49.86	348.82	5.47	-44.39
COCC1(C(=O)[O-])C[N@@H+](CC(O)CC2=CC=CC=C2)CCO1	REAL300010106398	1	45	0.0	-64.82	348.87	5.57	-59.25
CCCCCCC(O)C[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106399	0	50	0.0	-49.85	374.99	5.59	-44.26
CCCCCCC(O)C[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106399	1	50	0.0	-55.89	375.10	5.63	-50.26
COCC1(C(=O)[O-])C[N@H+](CC(C)(O)C2=CC=CC=C2)CCO1	REAL300010106400	0	45	0.0	-48.73	337.10	5.65	-43.08
COCC1(C(=O)[O-])C[N@@H+](CC(C)(O)C2=CC=CC=C2)CCO1	REAL300010106400	1	45	0.0	-61.74	337.59	5.72	-56.02
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=C(NC(C)=O)C=C2)CCO1	REAL300010106401	1	53	0.0	-75.13	414.21	3.60	-71.53
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=C(NC(C)=O)C=C2)CCO1	REAL300010106401	1	53	0.0	-64.89	414.17	3.52	-61.37
COCC1(C(=O)[O-])C[N@H+](CC(O)C2=CC=C(C#N)C=C2)CCO1	REAL300010106403	1	43	0.0	-66.40	345.77	5.43	-60.97
COCC1(C(=O)[O-])C[N@@H+](CC(O)C2=CC=C(C#N)C=C2)CCO1	REAL300010106403	1	43	0.0	-55.80	345.77	5.37	-50.43
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC=C2C#N)CCO1	REAL300010106406	1	47	0.0	-59.55	378.29	4.87	-54.68
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC=C2C#N)CCO1	REAL300010106406	1	47	0.0	-65.69	378.25	5.04	-60.65
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC=C2C(F)(F)F)CCO1	REAL300010106407	1	49	0.0	-56.04	395.54	5.54	-50.50
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC=C2C(F)(F)F)CCO1	REAL300010106407	1	49	0.0	-56.11	395.62	5.65	-50.46
COCC1(C(=O)[O-])C[N@H+](CC(O)CN2CCCC2=O)CCO1	REAL300010106408	1	46	0.0	-49.78	352.73	2.80	-46.98
COCC1(C(=O)[O-])C[N@@H+](CC(O)CN2CCCC2=O)CCO1	REAL300010106408	1	46	0.0	-55.76	353.09	2.93	-52.83
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=C(OC)C=CC=C2OC)CCO1	REAL300010106410	1	54	0.0	-58.91	420.50	4.50	-54.41
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=C(OC)C=CC=C2OC)CCO1	REAL300010106410	1	54	0.0	-56.00	420.49	4.42	-51.58
COCC1(C(=O)[O-])C[N@H+](CC(O)C2=CC=C(C)C=C2)CCO1	REAL300010106412	1	45	0.0	-57.19	346.35	5.74	-51.45
COCC1(C(=O)[O-])C[N@@H+](CC(O)C2=CC=C(C)C=C2)CCO1	REAL300010106412	1	45	0.0	-48.41	346.34	5.66	-42.75
COCC1(C(=O)[O-])C[N@H+](CC(O)C2=CC(C)=CC(C)=C2)CCO1	REAL300010106413	1	48	0.0	-57.08	367.77	6.38	-50.70
COCC1(C(=O)[O-])C[N@@H+](CC(O)C2=CC(C)=CC(C)=C2)CCO1	REAL300010106413	1	48	0.0	-46.03	368.03	6.23	-39.80
COCC1(C(=O)[O-])C[N@H+](CC(O)CCC2=CC=CC=C2)CCO1	REAL300010106415	0	48	0.0	-48.12	370.38	6.27	-41.85
COCC1(C(=O)[O-])C[N@@H+](CC(O)CCC2=CC=CC=C2)CCO1	REAL300010106415	1	48	0.0	-58.40	370.51	6.31	-52.09
COCC1(C(=O)[O-])C[N@H+](CC(C)(O)C2=CC=C(S(C)(=O)=O)C=C2)CCO1	REAL300010106416	1	51	0.0	-59.09	396.21	3.17	-55.92
COCC1(C(=O)[O-])C[N@@H+](CC(C)(O)C2=CC=C(S(C)(=O)=O)C=C2)CCO1	REAL300010106416	1	51	0.0	-66.23	398.01	3.24	-62.99
COCC(C)OCC(O)C[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106417	1	49	0.0	-50.89	376.29	2.09	-48.80
COCC(C)OCC(O)C[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106417	1	49	0.0	-50.98	376.37	2.20	-48.78
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2CCOCC2)CCO1	REAL300010106418	1	50	0.0	-58.99	376.83	2.40	-56.59
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2CCOCC2)CCO1	REAL300010106418	1	50	0.0	-55.87	376.82	2.32	-53.55
COCC[N@H+](C)CC(O)CN1CCOC(COC)(C(=O)[O-])C1	REAL300010106419	0	50	0.0	-70.55	366.10	1.56	-68.99
COCC[N@@H+](C)CC(O)CN1CCOC(COC)(C(=O)[O-])C1	REAL300010106419	1	50	0.0	-73.49	375.09	0.88	-72.61
COCCOCC(O)C[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106420	0	46	0.0	-64.88	357.37	1.49	-63.39
COCCOCC(O)C[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106420	1	46	0.0	-55.12	357.34	1.39	-53.73
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC(C)=CC=C2Cl)CCO1	REAL300010106421	1	49	0.0	-53.72	395.50	5.68	-48.04
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC(C)=CC=C2Cl)CCO1	REAL300010106421	1	49	0.0	-58.65	395.51	5.83	-52.82
COCC1(C(=O)[O-])C[N@H+](CC(O)CC2=CC=C(C(F)(F)F)C=C2)CCO1	REAL300010106424	0	48	0.0	-57.45	387.56	6.48	-50.97
COCC1(C(=O)[O-])C[N@@H+](CC(O)CC2=CC=C(C(F)(F)F)C=C2)CCO1	REAL300010106424	1	48	0.0	-68.80	387.61	6.58	-62.22
COCC1(C(=O)[O-])C[N@H+](CC(O)CC2CCCC2)CCO1	REAL300010106425	0	48	0.0	-50.31	352.92	5.08	-45.23
COCC1(C(=O)[O-])C[N@@H+](CC(O)CC2CCCC2)CCO1	REAL300010106425	1	48	0.0	-46.81	353.35	5.19	-41.62
COCC1(C(=O)[O-])C[N@H+](CC(O)CC2=CC3=CC=CC=C3C=C2)CCO1	REAL300010106426	0	51	0.0	-67.01	394.97	7.95	-59.06
COCC1(C(=O)[O-])C[N@@H+](CC(O)CC2=CC3=CC=CC=C3C=C2)CCO1	REAL300010106426	1	51	0.0	-67.40	394.97	7.83	-59.57
COCC1(C(=O)[O-])C[N@H+](CC(O)CCOC(C)C)CCO1	REAL300010106427	0	48	0.0	-47.45	364.77	3.24	-44.21
COCC1(C(=O)[O-])C[N@@H+](CC(O)CCOC(C)C)CCO1	REAL300010106427	1	48	0.0	-61.41	364.83	3.35	-58.06
COCC1(C(=O)[O-])C[N@H+](CC(O)CC(C)(O)C2CC2)CCO1	REAL300010106429	1	49	0.0	-58.80	361.09	3.88	-54.92
COCC1(C(=O)[O-])C[N@@H+](CC(O)CC(C)(O)C2CC2)CCO1	REAL300010106429	1	49	0.0	-51.45	361.03	3.79	-47.66
COCC1(C(=O)[O-])C[N@H+](CCOCCN2C(=O)C3=CC=CC=C3C2=O)CCO1	REAL300010106431	1	52	0.0	-53.95	416.90	6.92	-47.03
COCC1(C(=O)[O-])C[N@@H+](CCOCCN2C(=O)C3=CC=CC=C3C2=O)CCO1	REAL300010106431	1	52	0.0	-55.66	416.92	7.03	-48.63
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(N3CCOCC3)C=C2)CCO1	REAL300010106437	0	51	0.0	-55.92	379.81	6.07	-49.85
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(N3CCOCC3)C=C2)CCO1	REAL300010106437	1	51	0.0	-56.39	379.86	5.93	-50.46
COCC1(C(=O)[O-])C[N@H+](CC2CC3COCC3O2)CCO1	REAL300010106438	1	44	0.0	-55.34	327.48	4.06	-51.28
COCC1(C(=O)[O-])C[N@@H+](CC2CC3COCC3O2)CCO1	REAL300010106438	1	44	0.0	-59.53	325.82	3.80	-55.73
COCC1(C(=O)[O-])C[N@H+](CCCCC2(C#N)CCC2)CCO1	REAL300010106440	0	48	0.0	-64.37	367.23	8.67	-55.70
COCC1(C(=O)[O-])C[N@@H+](CCCCC2(C#N)CCC2)CCO1	REAL300010106440	1	48	0.0	-46.64	367.19	8.58	-38.06
CCOC1=CC=CC=C1OCC[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106441	1	49	0.0	-57.75	376.77	7.83	-49.92
CCOC1=CC=CC=C1OCC[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106441	1	49	0.0	-53.43	376.76	7.71	-45.72
COCC1(C(=O)[O-])C[N@H+](CCOC2=CC=C(F)C(Cl)=C2)CCO1	REAL300010106443	1	42	0.0	-55.45	348.21	7.38	-48.07
COCC1(C(=O)[O-])C[N@@H+](CCOC2=CC=C(F)C(Cl)=C2)CCO1	REAL300010106443	1	42	0.0	-51.29	348.24	7.48	-43.81
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC=C2C(C)C)CCO1	REAL300010106448	0	47	0.0	-43.76	351.21	8.89	-34.87
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2C(C)C)CCO1	REAL300010106448	1	47	0.0	-43.51	350.62	8.96	-34.55
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(C(=O)OC)C3=CC=CN=C23)CCO1	REAL300010106449	1	49	0.0	-45.70	380.83	8.51	-37.19
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(C(=O)OC)C3=CC=CN=C23)CCO1	REAL300010106449	1	49	0.0	-58.32	386.57	8.18	-50.14
COCC1(C(=O)[O-])C[N@H+](CCC2C3CC4CC(C3)CC2C4)CCO1	REAL300010106451	0	55	0.0	-44.22	372.96	9.49	-34.73
COCC1(C(=O)[O-])C[N@@H+](CCC2C3CC4CC(C3)CC2C4)CCO1	REAL300010106451	1	55	0.0	-58.41	373.00	9.59	-48.82
COCC1(C(=O)[O-])C[N@H+](C[C@@H]2CC3=CC=CC=C3O[C@H]2C(F)(F)F)CCO1	REAL300010106456	1	49	0.0	-61.02	380.64	8.84	-52.18
COCC1(C(=O)[O-])C[N@@H+](C[C@@H]2CC3=CC=CC=C3O[C@H]2C(F)(F)F)CCO1	REAL300010106456	1	49	0.0	-63.27	377.54	8.50	-54.77
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(N(C)C)C(C)=C2)CCO1	REAL300010106457	0	49	0.0	-54.36	370.40	7.89	-46.47
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(N(C)C)C(C)=C2)CCO1	REAL300010106457	1	49	0.0	-45.48	370.45	7.80	-37.68
COCC1(C(=O)[O-])C[N@H+](CC2COC3=CC=CC=C32)CCO1	REAL300010106461	0	43	0.0	-62.17	330.40	7.10	-55.07
COCC1(C(=O)[O-])C[N@@H+](CC2COC3=CC=CC=C32)CCO1	REAL300010106461	1	43	0.0	-45.54	329.44	7.05	-38.49
COCC1(C(=O)[O-])C[N@H+](CCCCCCCCCC2CC2)CCO1	REAL300010106464	0	59	0.0	-55.89	440.48	12.10	-43.79
COCC1(C(=O)[O-])C[N@@H+](CCCCCCCCCC2CC2)CCO1	REAL300010106464	1	59	0.0	-56.24	440.48	11.96	-44.28
COCC1(C(=O)[O-])C[N@H+](CCC2=CC=C3OCCC3=C2)CCO1	REAL300010106467	0	46	0.0	-48.31	354.15	7.69	-40.62
COCC1(C(=O)[O-])C[N@@H+](CCC2=CC=C3OCCC3=C2)CCO1	REAL300010106467	1	46	0.0	-63.44	354.17	7.79	-55.65
C=CCC1=CC(C)=C(OCCC[N@@H+]2CCOC(COC)(C(=O)[O-])C2)C=C1C	REAL300010106468	0	58	0.0	-59.43	441.17	10.93	-48.50
C=CCC1=CC(C)=C(OCCC[N@H+]2CCOC(COC)(C(=O)[O-])C2)C=C1C	REAL300010106468	1	58	0.0	-47.85	441.13	10.83	-37.02
COCC1(C(=O)[O-])C[N@@H+](C(C)C2=CC=CC(OC(F)(F)F)=C2)CCO1	REAL300010106473	1	45	0.0	-60.03	356.74	7.52	-52.51
COCC1(C(=O)[O-])C[N@H+](C(C)C2=CC=CC(OC(F)(F)F)=C2)CCO1	REAL300010106473	1	45	0.0	-45.11	356.66	7.44	-37.67
COCC1(C(=O)[O-])C[N@H+](CCC2CCCC2(F)F)CCO1	REAL300010106475	0	44	0.0	-57.55	330.94	7.73	-49.82
COCC1(C(=O)[O-])C[N@@H+](CCC2CCCC2(F)F)CCO1	REAL300010106475	1	44	0.0	-40.06	330.90	7.63	-32.43
CCC(C1=CC=C(C(F)(F)F)C=C1)[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106476	0	47	0.0	-45.39	368.11	9.24	-36.15
CCC(C1=CC=C(C(F)(F)F)C=C1)[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106476	1	47	0.0	-44.40	357.08	8.91	-35.49
CCOC(=O)[C@@H]1C[C@H]1C[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106479	1	44	0.0	-48.14	345.84	7.27	-40.87
CCOC(=O)[C@@H]1C[C@H]1C[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106479	1	44	0.0	-59.98	347.68	7.39	-52.59
COCC1(C(=O)[O-])C[N@H+](CCOC2CCSCC2)CCO1	REAL300010106480	1	46	0.0	-48.66	352.91	6.61	-42.05
COCC1(C(=O)[O-])C[N@@H+](CCOC2CCSCC2)CCO1	REAL300010106480	1	46	0.0	-58.44	352.88	6.67	-51.77
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC(Cl)=C2)CCO1	REAL300010106493	1	46	0.0	-51.18	374.80	4.97	-46.21
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC(Cl)=C2)CCO1	REAL300010106493	1	46	0.0	-53.93	374.88	5.09	-48.84
COCC1(C(=O)[O-])C[N@H+](CCC(=O)NC2=CC=CC=N2)CCO1	REAL300010106494	0	44	0.0	-51.59	348.01	5.78	-45.81
COCC1(C(=O)[O-])C[N@@H+](CCC(=O)NC2=CC=CC=N2)CCO1	REAL300010106494	1	44	0.0	-70.86	348.06	5.88	-64.98
COCC1(C(=O)[O-])C[N@H+](CCOC2CCS(=O)(=O)CC2)CCO1	REAL300010106495	1	48	0.0	-58.28	371.61	2.95	-55.33
COCC1(C(=O)[O-])C[N@@H+](CCOC2CCS(=O)(=O)CC2)CCO1	REAL300010106495	1	48	0.0	-70.89	371.59	3.02	-67.87
COCC1(C(=O)[O-])C[N@@H+](C(C)C2=CC=C(C)C(C)=C2)CCO1	REAL300010106496	0	47	0.0	-41.39	349.08	9.00	-32.39
COCC1(C(=O)[O-])C[N@H+](C(C)C2=CC=C(C)C(C)=C2)CCO1	REAL300010106496	1	47	0.0	-44.63	349.83	8.87	-35.76
COCC1(C(=O)[O-])C[N@H+](CC(O)CSC2=CC=CC=C2)CCO1	REAL300010106501	1	46	0.0	-66.44	367.92	6.16	-60.28
COCC1(C(=O)[O-])C[N@@H+](CC(O)CSC2=CC=CC=C2)CCO1	REAL300010106501	1	46	0.0	-55.92	368.12	6.06	-49.86
COCC1(C(=O)[O-])C[N@H+](CC2OCC3CCOC32)CCO1	REAL300010106502	0	44	0.0	-52.92	324.48	4.17	-48.75
COCC1(C(=O)[O-])C[N@@H+](CC2OCC3CCOC32)CCO1	REAL300010106502	1	44	0.0	-51.76	324.41	4.04	-47.72
COCC1(C(=O)[O-])C[N@H+](C[C@@H]2C[C@H]2C2=CC=CC=C2)CCO1	REAL300010106505	0	45	0.0	-56.70	345.75	9.44	-47.26
COCC1(C(=O)[O-])C[N@@H+](C[C@@H]2C[C@H]2C2=CC=CC=C2)CCO1	REAL300010106505	1	45	0.0	-57.40	347.57	9.32	-48.08
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC=C2CC(C)C)CCO1	REAL300010106507	0	50	0.0	-42.18	363.59	9.43	-32.75
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2CC(C)C)CCO1	REAL300010106507	1	50	0.0	-43.20	366.67	9.61	-33.59
COCC1(C(=O)[O-])C[N@H+](CCCC2=C(C)N=CS2)CCO1	REAL300010106508	1	43	0.0	-61.45	343.74	6.61	-54.84
COCC1(C(=O)[O-])C[N@@H+](CCCC2=C(C)N=CS2)CCO1	REAL300010106508	1	43	0.0	-61.71	343.69	6.46	-55.25
COCC1(C(=O)[O-])C[N@H+](CCCCOC2=CC=C3CCC(=O)NC3=C2)CCO1	REAL300010106512	0	56	0.0	-52.42	429.55	7.40	-45.02
COCC1(C(=O)[O-])C[N@@H+](CCCCOC2=CC=C3CCC(=O)NC3=C2)CCO1	REAL300010106512	1	56	0.0	-52.20	429.53	7.54	-44.66
COCC1(C(=O)[O-])C[N@H+](CC(O)CN2C=NC3=CC(C)=C(C)C=C32)CCO1	REAL300010106513	0	54	0.0	-68.88	415.22	7.67	-61.21
COCC1(C(=O)[O-])C[N@@H+](CC(O)CN2C=NC3=CC(C)=C(C)C=C32)CCO1	REAL300010106513	1	54	0.0	-66.30	415.20	7.59	-58.71
COCC1(C(=O)[O-])CN(CC(O)C[N@H+](C)CC2=CC=CC=C2)CCO1	REAL300010106514	0	53	0.0	-73.90	401.40	4.63	-69.27
COCC1(C(=O)[O-])CN(CC(O)C[N@@H+](C)CC2=CC=CC=C2)CCO1	REAL300010106514	1	53	0.0	-71.97	400.61	4.40	-67.57
COCC1(C(=O)[O-])CN(CC(O)C[N@H+](C)C(C)C)CCO1	REAL300010106515	0	49	0.0	-67.24	357.09	2.37	-64.87
COCC1(C(=O)[O-])CN(CC(O)C[N@@H+](C)C(C)C)CCO1	REAL300010106515	1	49	0.0	-66.19	356.28	2.28	-63.91
COCC1(C(=O)[O-])CN(CC(O)C[N@H+](C)C2CC2)CCO1	REAL300010106516	0	47	0.0	-68.35	355.31	2.44	-65.91
COCC1(C(=O)[O-])CN(CC(O)C[N@@H+](C)C2CC2)CCO1	REAL300010106516	1	47	0.0	-66.35	354.11	2.40	-63.95
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(C(=O)OC)C(C)=C2)CCO1	REAL300010106519	1	47	0.0	-61.18	366.61	8.44	-52.74
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(C(=O)OC)C(C)=C2)CCO1	REAL300010106519	1	47	0.0	-50.84	366.55	8.35	-42.49
COCC1(C(=O)[O-])C[N@H+](CC2CC3COCCC3O2)CCO1	REAL300010106521	1	47	0.0	-56.69	345.88	4.80	-51.89
COCC1(C(=O)[O-])C[N@@H+](CC2CC3COCCC3O2)CCO1	REAL300010106521	1	47	0.0	-49.31	345.97	4.68	-44.63
COCC1(C(=O)[O-])C[N@H+](C[C@@H]2C[C@H]3COC[C@H]3O2)CCO1	REAL300010106522	1	44	0.0	-60.20	326.72	4.11	-56.09
COCC1(C(=O)[O-])C[N@@H+](C[C@@H]2C[C@H]3COC[C@H]3O2)CCO1	REAL300010106522	1	44	0.0	-56.79	325.87	3.91	-52.88
COCC1(C(=O)[O-])C[N@H+](CC2CC3(CO2)CCCCC3)CCO1	REAL300010106524	0	52	0.0	-55.53	368.79	7.53	-48.00
COCC1(C(=O)[O-])C[N@@H+](CC2CC3(CO2)CCCCC3)CCO1	REAL300010106524	1	52	0.0	-53.57	369.90	7.40	-46.17
COCC1(C(=O)[O-])C[N@H+](CCC(C)(C)C(F)(F)F)CCO1	REAL300010106525	0	43	0.0	-59.35	328.55	7.00	-52.35
COCC1(C(=O)[O-])C[N@@H+](CCC(C)(C)C(F)(F)F)CCO1	REAL300010106525	1	43	0.0	-48.13	328.51	6.91	-41.22
COCC1(C(=O)[O-])C[N@H+](CCSC2CCCCC2)CCO1	REAL300010106526	0	48	0.0	-42.24	362.93	8.73	-33.51
COCC1(C(=O)[O-])C[N@@H+](CCSC2CCCCC2)CCO1	REAL300010106526	1	48	0.0	-42.22	362.92	8.86	-33.36
COCC1(C(=O)[O-])C[N@H+](CC2CCCC2C(F)(F)F)CCO1	REAL300010106527	0	44	0.0	-41.41	328.36	7.35	-34.06
COCC1(C(=O)[O-])C[N@@H+](CC2CCCC2C(F)(F)F)CCO1	REAL300010106527	1	44	0.0	-57.55	336.72	7.80	-49.75
COCC1(C(=O)[O-])C[N@H+](CC2CCC(F)(F)CO2)CCO1	REAL300010106530	1	42	0.0	-59.83	323.09	5.69	-54.14
COCC1(C(=O)[O-])C[N@@H+](CC2CCC(F)(F)CO2)CCO1	REAL300010106530	1	42	0.0	-50.90	323.07	5.61	-45.29
COCC1(C(=O)[O-])C[N@H+](CC(OC)C2CCCOC2)CCO1	REAL300010106531	0	49	0.0	-45.39	355.81	4.93	-40.46
COCC1(C(=O)[O-])C[N@@H+](CC(OC)C2CCCOC2)CCO1	REAL300010106531	1	49	0.0	-46.58	356.35	4.83	-41.75
COCC1(C(=O)[O-])C[N@H+](CCSC2CCOC2)CCO1	REAL300010106532	0	43	0.0	-59.34	336.62	5.78	-53.56
COCC1(C(=O)[O-])C[N@@H+](CCSC2CCOC2)CCO1	REAL300010106532	1	43	0.0	-44.32	336.63	5.68	-38.64
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(C3(C(=O)OC)CC3)C=C2)CCO1	REAL300010106533	1	51	0.0	-59.33	394.14	9.86	-49.47
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(C3(C(=O)OC)CC3)C=C2)CCO1	REAL300010106533	1	51	0.0	-60.26	394.20	9.73	-50.53
COCC1(C(=O)[O-])C[N@H+](CCOC2(C#N)CCOCC2)CCO1	REAL300010106534	1	47	0.0	-68.04	356.01	4.50	-63.54
COCC1(C(=O)[O-])C[N@@H+](CCOC2(C#N)CCOCC2)CCO1	REAL300010106534	1	47	0.0	-50.61	355.98	4.38	-46.23
COCC1(C(=O)[O-])C[N@H+](CC2CCCC23CCOCC3)CCO1	REAL300010106535	0	52	0.0	-45.88	362.11	6.90	-38.98
COCC1(C(=O)[O-])C[N@@H+](CC2CCCC23CCOCC3)CCO1	REAL300010106535	1	52	0.0	-44.07	362.20	7.00	-37.07
COCC1(C(=O)[O-])C[N@H+](CC2=CC3=NC=CC=C3C=C2)CCO1	REAL300010106536	1	43	0.0	-57.82	336.84	7.61	-50.21
COCC1(C(=O)[O-])C[N@@H+](CC2=CC3=NC=CC=C3C=C2)CCO1	REAL300010106536	1	43	0.0	-57.55	336.87	7.48	-50.07
COCC1(C(=O)[O-])C[N@H+](CC2(O)CCSCC2)CCO1	REAL300010106539	0	43	0.0	-43.66	317.17	4.86	-38.80
COCC1(C(=O)[O-])C[N@@H+](CC2(O)CCSCC2)CCO1	REAL300010106539	1	43	0.0	-45.61	317.15	4.99	-40.62
CCCC(O)(CCC)C[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106540	0	50	0.0	-41.23	358.24	5.63	-35.60
CCCC(O)(CCC)C[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106540	1	50	0.0	-56.60	357.42	5.38	-51.22
COCC1(C(=O)[O-])C[N@H+](CC2(O)CCC(C)CC2)CCO1	REAL300010106541	0	48	0.0	-51.70	332.57	5.59	-46.11
COCC1(C(=O)[O-])C[N@@H+](CC2(O)CCC(C)CC2)CCO1	REAL300010106541	1	48	0.0	-40.83	332.55	5.50	-35.33
COCC1(C(=O)[O-])C[N@H+](CC(O)COC2=CC=CC=C2OC)CCO1	REAL300010106542	1	50	0.0	-54.33	387.31	4.39	-49.94
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC2=CC=CC=C2OC)CCO1	REAL300010106542	1	50	0.0	-59.29	387.32	4.53	-54.76
COCC1(C(=O)[O-])C[N@H+](CC(C)(O)C2=CC=C(F)C=C2)CCO1	REAL300010106544	1	45	0.0	-47.67	341.95	5.72	-41.95
COCC1(C(=O)[O-])C[N@@H+](CC(C)(O)C2=CC=C(F)C=C2)CCO1	REAL300010106544	1	45	0.0	-65.22	343.99	5.78	-59.44
COCC1(C(=O)[O-])CN(CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)CCO1	REAL300010106546	0	54	0.0	-70.63	399.02	5.25	-65.38
COCC1(C(=O)[O-])CN(CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)CCO1	REAL300010106546	1	54	0.0	-77.17	402.62	5.11	-72.06
COCC1(C(=O)[O-])C[N@H+](CCCC2=CC=CC(OC(F)(F)F)=C2)CCO1	REAL300010106548	0	48	0.0	-48.43	385.75	8.42	-40.01
COCC1(C(=O)[O-])C[N@@H+](CCCC2=CC=CC(OC(F)(F)F)=C2)CCO1	REAL300010106548	1	48	0.0	-61.44	385.78	8.52	-52.92
COCC1(C(=O)[O-])C[N@H+](CC2CCCC3(CCOC3)O2)CCO1	REAL300010106549	0	50	0.0	-49.15	361.00	5.13	-44.02
COCC1(C(=O)[O-])C[N@@H+](CC2CCCC3(CCOC3)O2)CCO1	REAL300010106549	1	50	0.0	-49.96	360.88	5.30	-44.66
COCC1(C(=O)[O-])C[N@H+](CCOC2=CC=C3OCOC3=C2)CCO1	REAL300010106553	1	45	0.0	-56.80	351.69	5.45	-51.35
COCC1(C(=O)[O-])C[N@@H+](CCOC2=CC=C3OCOC3=C2)CCO1	REAL300010106553	1	45	0.0	-56.74	351.72	5.56	-51.18
COCC1(C(=O)[O-])C[N@H+](CC(O)CCC2=CC=NC3=CC=CC=C23)CCO1	REAL300010106559	0	53	0.0	-53.62	408.32	6.50	-47.12
COCC1(C(=O)[O-])C[N@@H+](CC(O)CCC2=CC=NC3=CC=CC=C23)CCO1	REAL300010106559	1	53	0.0	-67.63	408.34	6.61	-61.02
COCC1(C(=O)[O-])C[N@H+](CCC2=CC=CC=C2CO)CCO1	REAL300010106560	0	45	0.0	-47.23	343.22	5.14	-42.09
COCC1(C(=O)[O-])C[N@@H+](CCC2=CC=CC=C2CO)CCO1	REAL300010106560	1	45	0.0	-63.49	343.22	5.25	-58.24
COCC1(C(=O)[O-])C[N@H+](CC2=CC3=CC=C(F)C=C3NC2=O)CCO1	REAL300010106565	1	44	0.0	-61.01	353.16	6.17	-54.84
COCC1(C(=O)[O-])C[N@@H+](CC2=CC3=CC=C(F)C=C3NC2=O)CCO1	REAL300010106565	1	44	0.0	-42.88	349.24	6.23	-36.65
COCC1(C(=O)[O-])C[N@H+](CC2CCC3(CCOC3)O2)CCO1	REAL300010106566	1	47	0.0	-56.05	347.22	4.70	-51.35
COCC1(C(=O)[O-])C[N@@H+](CC2CCC3(CCOC3)O2)CCO1	REAL300010106566	1	47	0.0	-56.77	347.49	4.59	-52.18
COCC1(C(=O)[O-])C[N@H+](CC2CC3(CCCC3)CO2)CCO1	REAL300010106567	0	49	0.0	-48.66	353.77	6.74	-41.92
COCC1(C(=O)[O-])C[N@@H+](CC2CC3(CCCC3)CO2)CCO1	REAL300010106567	1	49	0.0	-55.36	354.95	6.88	-48.48
COCC1(C(=O)[O-])C[N@H+](CC(O)C2=CC=C(C3=CC=CC=C3)C=C2)CCO1	REAL300010106568	1	52	0.0	-59.98	399.14	8.46	-51.52
COCC1(C(=O)[O-])C[N@@H+](CC(O)C2=CC=C(C3=CC=CC=C3)C=C2)CCO1	REAL300010106568	1	52	0.0	-48.68	399.39	8.32	-40.36
COCC1(C(=O)[O-])C[N@H+](CCOC2(C#N)CCOC2)CCO1	REAL300010106570	1	44	0.0	-47.80	342.48	3.73	-44.07
COCC1(C(=O)[O-])C[N@@H+](CCOC2(C#N)CCOC2)CCO1	REAL300010106570	1	44	0.0	-64.19	343.14	3.83	-60.36
COCC1(C(=O)[O-])C[N@H+](CC23CCC(CC2)C3(C)C)CCO1	REAL300010106571	0	51	0.0	-52.43	348.66	8.47	-43.96
COCC1(C(=O)[O-])C[N@@H+](CC23CCC(CC2)C3(C)C)CCO1	REAL300010106571	1	51	0.0	-52.71	348.93	8.36	-44.35
COCC1(C(=O)[O-])C[N@H+](CC2CCCC(C3CC3)O2)CCO1	REAL300010106572	0	49	0.0	-46.44	363.67	7.62	-38.82
COCC1(C(=O)[O-])C[N@@H+](CC2CCCC(C3CC3)O2)CCO1	REAL300010106572	1	49	0.0	-46.02	361.67	7.92	-38.10
COCC1(C(=O)[O-])C[N@H+](CC2CC3(CO2)CCOCC3)CCO1	REAL300010106573	0	50	0.0	-57.98	360.32	5.15	-52.83
COCC1(C(=O)[O-])C[N@@H+](CC2CC3(CO2)CCOCC3)CCO1	REAL300010106573	1	50	0.0	-57.78	361.66	5.03	-52.75
COCC1(C(=O)[O-])C[N@H+](CCC2=CC=C(Cl)N=C2)CCO1	REAL300010106576	1	40	0.0	-51.74	329.95	6.48	-45.26
COCC1(C(=O)[O-])C[N@@H+](CCC2=CC=C(Cl)N=C2)CCO1	REAL300010106576	1	40	0.0	-67.26	330.00	6.60	-60.66
COCC1(C(=O)[O-])C[N@H+](CC(O)COCC2=CC=CC=C2F)CCO1	REAL300010106578	0	49	0.0	-59.23	387.36	5.37	-53.86
COCC1(C(=O)[O-])C[N@@H+](CC(O)COCC2=CC=CC=C2F)CCO1	REAL300010106578	1	49	0.0	-50.37	387.41	5.25	-45.12
COCC1(C(=O)[O-])C[N@H+](CC(O)COCC2=CC=CC=C2Cl)CCO1	REAL300010106579	0	49	0.0	-58.64	396.81	5.79	-52.85
COCC1(C(=O)[O-])C[N@@H+](CC(O)COCC2=CC=CC=C2Cl)CCO1	REAL300010106579	1	49	0.0	-49.99	396.86	5.68	-44.31
COCC1(C(=O)[O-])C[N@H+](CC(O)COC(C)C2=CC=C(Cl)C=C2)CCO1	REAL300010106580	1	52	0.0	-55.95	419.60	6.24	-49.71
COCC1(C(=O)[O-])C[N@@H+](CC(O)COC(C)C2=CC=C(Cl)C=C2)CCO1	REAL300010106580	1	52	0.0	-55.75	419.42	6.40	-49.35
COCC1(C(=O)[O-])C[N@H+](C[C@@H](O)COCC2=CC=CC=C2)CCO1	REAL300010106581	0	49	0.0	-55.64	383.62	4.95	-50.69
COCC1(C(=O)[O-])C[N@@H+](C[C@@H](O)COCC2=CC=CC=C2)CCO1	REAL300010106581	1	49	0.0	-59.07	383.73	5.00	-54.07
COCC1(C(=O)[O-])C[N@H+](C[C@H](O)COCC2=CC=CC=C2)CCO1	REAL300010106582	0	49	0.0	-58.67	383.64	5.16	-53.51
COCC1(C(=O)[O-])C[N@@H+](C[C@H](O)COCC2=CC=CC=C2)CCO1	REAL300010106582	1	49	0.0	-65.84	383.65	5.04	-60.80
COCC1(C(=O)[O-])C[N@H+](CCC2CCCC(=O)O2)CCO1	REAL300010106593	0	44	0.0	-46.64	335.41	6.84	-39.80
COCC1(C(=O)[O-])C[N@@H+](CCC2CCCC(=O)O2)CCO1	REAL300010106593	1	44	0.0	-66.40	335.45	6.94	-59.46
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC(C3CC3)=C2)CCO1	REAL300010106594	1	45	0.0	-53.54	345.02	9.34	-44.20
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC(C3CC3)=C2)CCO1	REAL300010106594	1	45	0.0	-53.95	345.07	9.20	-44.75
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC(C3CC3)=C2)CCO1	REAL300010106595	1	45	0.0	-53.54	345.02	9.34	-44.20
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC(C3CC3)=C2)CCO1	REAL300010106595	1	45	0.0	-53.95	345.07	9.20	-44.75
COCC1(C(=O)[O-])C[N@H+](CCC2=CC=CC(Cl)=C2)CCO1	REAL300010106597	1	41	0.0	-45.20	334.97	8.35	-36.85
COCC1(C(=O)[O-])C[N@@H+](CCC2=CC=CC(Cl)=C2)CCO1	REAL300010106597	1	41	0.0	-61.65	335.02	8.46	-53.19
CCC(C[N@@H+]1CCOC(COC)(C(=O)[O-])C1)CC(F)(F)F	REAL300010106601	0	43	0.0	-58.51	327.77	7.34	-51.17
CCC(C[N@H+]1CCOC(COC)(C(=O)[O-])C1)CC(F)(F)F	REAL300010106601	1	43	0.0	-46.39	327.43	7.27	-39.12
COCC1(C(=O)[O-])C[N@H+](CCC2CC(C)(C)NC2=O)CCO1	REAL300010106603	0	48	0.0	-60.80	357.94	4.83	-55.97
COCC1(C(=O)[O-])C[N@@H+](CCC2CC(C)(C)NC2=O)CCO1	REAL300010106603	1	48	0.0	-63.51	354.38	4.48	-59.03
COCC1(C(=O)[O-])C[N@@H+](C2CCC3=CC(Cl)=CC=C32)CCO1	REAL300010106606	1	42	0.0	-45.02	331.60	8.57	-36.45
COCC1(C(=O)[O-])C[N@H+](C2CCC3=CC(Cl)=CC=C32)CCO1	REAL300010106606	1	42	0.0	-45.15	331.57	8.44	-36.71
COCC1(C(=O)[O-])C[N@H+](CCC2=CC=CC(C(F)(F)F)=C2)CCO1	REAL300010106609	0	44	0.0	-46.52	357.30	8.86	-37.66
COCC1(C(=O)[O-])C[N@@H+](CCC2=CC=CC(C(F)(F)F)=C2)CCO1	REAL300010106609	1	44	0.0	-63.66	357.34	8.97	-54.69
COCC1(C(=O)[O-])C[N@H+](CCC2=CC=CC(C(F)(F)F)=C2)CCO1	REAL300010106610	0	44	0.0	-46.52	357.30	8.86	-37.66
COCC1(C(=O)[O-])C[N@@H+](CCC2=CC=CC(C(F)(F)F)=C2)CCO1	REAL300010106610	1	44	0.0	-63.66	357.34	8.97	-54.69
COCC1(C(=O)[O-])C[N@H+](C[C@H](O)C2=CC=CC=C2OC)CCO1	REAL300010106611	1	46	0.0	-54.46	352.98	4.45	-50.01
COCC1(C(=O)[O-])C[N@@H+](C[C@H](O)C2=CC=CC=C2OC)CCO1	REAL300010106611	1	46	0.0	-46.71	352.96	4.36	-42.35
COCC1(C(=O)[O-])C[N@H+](CC2CCC3C(C2)C3(F)F)CCO1	REAL300010106615	0	45	0.0	-49.26	334.09	8.14	-41.12
COCC1(C(=O)[O-])C[N@@H+](CC2CCC3C(C2)C3(F)F)CCO1	REAL300010106615	1	45	0.0	-60.72	333.92	8.23	-52.49
COCC1(C(=O)[O-])C[N@H+](CC2CC3(CC3(F)F)C2)CCO1	REAL300010106618	0	42	0.0	-59.86	330.73	7.95	-51.91
COCC1(C(=O)[O-])C[N@@H+](CC2CC3(CC3(F)F)C2)CCO1	REAL300010106618	1	42	0.0	-60.15	328.31	7.68	-52.47
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(C#N)C3=CC=CC=C23)CCO1	REAL300010106619	0	45	0.0	-63.55	357.22	9.70	-53.85
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(C#N)C3=CC=CC=C23)CCO1	REAL300010106619	1	45	0.0	-64.08	357.40	9.54	-54.54
COCC1(C(=O)[O-])C[N@H+](CC2CN3CC(CCC3=O)O2)CCO1	REAL300010106620	1	47	0.0	-45.85	332.29	4.61	-41.24
COCC1(C(=O)[O-])C[N@@H+](CC2CN3CC(CCC3=O)O2)CCO1	REAL300010106620	1	47	0.0	-66.72	345.66	4.95	-61.77
COCC1(C(=O)[O-])C[N@H+](CC2CC3=CC=CC=C3O2)CCO1	REAL300010106621	1	43	0.0	-58.83	331.51	7.36	-51.47
COCC1(C(=O)[O-])C[N@@H+](CC2CC3=CC=CC=C3O2)CCO1	REAL300010106621	1	43	0.0	-51.45	331.61	7.24	-44.21
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC(Cl)=C2C)CCO1	REAL300010106632	1	41	0.0	-48.28	325.82	8.07	-40.21
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC(Cl)=C2C)CCO1	REAL300010106632	1	41	0.0	-47.78	325.91	8.24	-39.54
COCC1(C(=O)[O-])C[N@H+](CC2=CC=CC=C2CC(=O)OC)CCO1	REAL300010106633	1	47	0.0	-48.36	364.50	8.36	-40.00
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=CC=C2CC(=O)OC)CCO1	REAL300010106633	1	47	0.0	-44.27	366.17	8.53	-35.74
COCC1(C(=O)[O-])C[N@H+](CCC(=O)N2CCCC2)CCO1	REAL300010106635	0	45	0.0	-46.09	342.02	5.61	-40.48
COCC1(C(=O)[O-])C[N@@H+](CCC(=O)N2CCCC2)CCO1	REAL300010106635	1	45	0.0	-65.26	341.27	5.67	-59.59
CCN(CC)C(=O)CC[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106636	0	47	0.0	-45.51	355.99	6.24	-39.27
CCN(CC)C(=O)CC[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106636	1	47	0.0	-45.69	355.98	6.38	-39.31
COCC1(C(=O)[O-])C[N@H+](CCC(=O)N2CCCCCC2)CCO1	REAL300010106637	0	51	0.0	-46.02	369.31	7.32	-38.70
COCC1(C(=O)[O-])C[N@@H+](CCC(=O)N2CCCCCC2)CCO1	REAL300010106637	1	51	0.0	-45.27	369.33	7.45	-37.82
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(C3CC(=O)C3)C=C2)CCO1	REAL300010106645	1	47	0.0	-59.72	364.29	8.93	-50.79
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(C3CC(=O)C3)C=C2)CCO1	REAL300010106645	1	47	0.0	-49.68	364.27	8.83	-40.85
COCC1(C(=O)[O-])C[N@H+](CCC2(C(F)(F)F)CCC2)CCO1	REAL300010106646	0	44	0.0	-59.62	336.29	7.68	-51.94
COCC1(C(=O)[O-])C[N@@H+](CCC2(C(F)(F)F)CCC2)CCO1	REAL300010106646	1	44	0.0	-41.18	336.26	7.58	-33.60
COCC1(C(=O)[O-])C[N@H+](CCCCS(N)(=O)=O)CCO1	REAL300010106647	1	42	0.0	-72.52	336.59	0.86	-71.66
COCC1(C(=O)[O-])C[N@@H+](CCCCS(N)(=O)=O)CCO1	REAL300010106647	1	42	0.0	-72.81	336.59	0.72	-72.09
COCC1(C(=O)[O-])C[N@H+](CC2CC(C(F)(F)F)C2)CCO1	REAL300010106648	0	41	0.0	-49.11	322.15	7.07	-42.04
COCC1(C(=O)[O-])C[N@@H+](CC2CC(C(F)(F)F)C2)CCO1	REAL300010106648	1	41	0.0	-48.11	323.17	7.26	-40.85
C=CCC1=CC=CC=C1C[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106649	0	45	0.0	-43.07	340.88	8.81	-34.26
C=CCC1=CC=CC=C1C[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106649	1	45	0.0	-44.37	344.16	9.05	-35.32
C=CCC1=CC=CC(C[N@@H+]2CCOC(COC)(C(=O)[O-])C2)=C1	REAL300010106651	1	45	0.0	-53.90	351.49	9.24	-44.66
C=CCC1=CC=CC(C[N@H+]2CCOC(COC)(C(=O)[O-])C2)=C1	REAL300010106651	1	45	0.0	-54.32	351.55	9.09	-45.23
COCC1(C(=O)[O-])C[N@H+](CC(CC(F)F)C2=CC=CC=C2)CCO1	REAL300010106652	0	47	0.0	-61.22	364.01	9.37	-51.85
COCC1(C(=O)[O-])C[N@@H+](CC(CC(F)F)C2=CC=CC=C2)CCO1	REAL300010106652	1	47	0.0	-47.13	364.30	9.40	-37.73
COCC1(C(=O)[O-])C[N@H+](CC2CCC3(CC3(F)F)CC2)CCO1	REAL300010106653	0	48	0.0	-60.49	360.83	9.10	-51.39
COCC1(C(=O)[O-])C[N@@H+](CC2CCC3(CC3(F)F)CC2)CCO1	REAL300010106653	1	48	0.0	-64.77	360.84	8.99	-55.78
COCC1(C(=O)[O-])C[N@H+](CCOCCOCC2=CC=CC=C2)CCO1	REAL300010106663	1	52	0.0	-48.18	406.66	7.52	-40.66
COCC1(C(=O)[O-])C[N@@H+](CCOCCOCC2=CC=CC=C2)CCO1	REAL300010106663	1	52	0.0	-49.49	406.67	7.63	-41.86
COCC1(C(=O)[O-])C[N@H+](CCC2CCCC(C(F)(F)F)C2)CCO1	REAL300010106665	0	50	0.0	-61.32	369.41	8.91	-52.41
COCC1(C(=O)[O-])C[N@@H+](CCC2CCCC(C(F)(F)F)C2)CCO1	REAL300010106665	1	50	0.0	-47.50	369.38	8.81	-38.69
COCC1(C(=O)[O-])C[N@H+](CC2CCC3C(CC2)C3(F)F)CCO1	REAL300010106667	0	48	0.0	-48.37	351.38	8.72	-39.65
COCC1(C(=O)[O-])C[N@@H+](CC2CCC3C(CC2)C3(F)F)CCO1	REAL300010106667	1	48	0.0	-47.87	351.54	8.73	-39.14
COCC1(C(=O)[O-])C[N@H+](CC(O)CC2CCCO2)CCO1	REAL300010106671	0	46	0.0	-46.86	345.18	2.83	-44.03
COCC1(C(=O)[O-])C[N@@H+](CC(O)CC2CCCO2)CCO1	REAL300010106671	1	46	0.0	-56.26	344.40	3.95	-52.31
COCC1(C(=O)[O-])C[N@H+](CC(O)(C(C)C)C(F)(F)F)CCO1	REAL300010106672	1	44	0.0	-53.60	324.98	4.59	-49.01
COCC1(C(=O)[O-])C[N@@H+](CC(O)(C(C)C)C(F)(F)F)CCO1	REAL300010106672	1	44	0.0	-53.87	324.61	4.44	-49.43
CCCC(O)(C[N@@H+]1CCOC(COC)(C(=O)[O-])C1)C(F)(F)F	REAL300010106673	1	44	0.0	-54.01	332.83	4.84	-49.17
CCCC(O)(C[N@H+]1CCOC(COC)(C(=O)[O-])C1)C(F)(F)F	REAL300010106673	1	44	0.0	-53.28	332.78	4.74	-48.54
COCC1(C(=O)[O-])C[N@H+](CC(O)CC2=CC=CC(F)=C2)CCO1	REAL300010106674	0	45	0.0	-65.98	355.28	5.76	-60.22
COCC1(C(=O)[O-])C[N@@H+](CC(O)CC2=CC=CC(F)=C2)CCO1	REAL300010106674	1	45	0.0	-66.35	355.30	5.62	-60.73
CCCCCOCC(O)C[N@@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106675	0	51	0.0	-56.77	388.22	4.49	-52.28
CCCCCOCC(O)C[N@H+]1CCOC(COC)(C(=O)[O-])C1	REAL300010106675	1	51	0.0	-53.14	388.21	4.39	-48.75
COCC1(C(=O)[O-])C[N@H+](CC(O)CC2=CC=C(F)C(C)=C2)CCO1	REAL300010106676	0	48	0.0	-67.90	375.59	6.39	-61.51
COCC1(C(=O)[O-])C[N@@H+](CC(O)CC2=CC=C(F)C(C)=C2)CCO1	REAL300010106676	1	48	0.0	-62.69	375.66	6.22	-56.47
COCC1(C(=O)[O-])C[N@H+](CC2CCCCC2C(F)(F)F)CCO1	REAL300010106677	0	47	0.0	-40.52	349.00	8.12	-32.40
COCC1(C(=O)[O-])C[N@@H+](CC2CCCCC2C(F)(F)F)CCO1	REAL300010106677	1	47	0.0	-40.38	348.99	8.27	-32.11
COCC1(C(=O)[O-])C[N@H+](CC(O)CC2(C)CCCO2)CCO1	REAL300010106682	0	49	0.0	-55.65	360.15	4.63	-51.02
COCC1(C(=O)[O-])C[N@@H+](CC(O)CC2(C)CCCO2)CCO1	REAL300010106682	1	49	0.0	-61.17	360.16	4.51	-56.66
COCC1(C(=O)[O-])C[N@H+](CC2CCC3(CC3(F)F)C2)CCO1	REAL300010106684	0	45	0.0	-48.57	345.72	8.25	-40.32
COCC1(C(=O)[O-])C[N@@H+](CC2CCC3(CC3(F)F)C2)CCO1	REAL300010106684	1	45	0.0	-61.79	346.12	8.34	-53.45
COCC1(C(=O)[O-])C[N@H+](CC2CCCCC23CCC3)CCO1	REAL300010106687	0	51	0.0	-54.12	351.37	8.88	-45.24
COCC1(C(=O)[O-])C[N@@H+](CC2CCCCC23CCC3)CCO1	REAL300010106687	1	51	0.0	-44.30	352.90	8.88	-35.42
COCC1(C(=O)[O-])C[N@H+](CC(C)(O)CC2=CC=CC(F)=C2)CCO1	REAL300010106693	0	48	0.0	-51.17	365.41	6.45	-44.72
COCC1(C(=O)[O-])C[N@@H+](CC(C)(O)CC2=CC=CC(F)=C2)CCO1	REAL300010106693	1	48	0.0	-44.63	362.91	6.64	-37.99
COCC1(C(=O)[O-])C[N@H+](C[C@@H]2CC=CC[C@H]2C(F)(F)F)CCO1	REAL300010106698	0	45	0.0	-56.47	341.61	8.25	-48.22
COCC1(C(=O)[O-])C[N@@H+](C[C@@H]2CC=CC[C@H]2C(F)(F)F)CCO1	REAL300010106698	1	45	0.0	-58.12	338.80	7.92	-50.20
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(CC3=CC=CC=C3)C=C2)CCO1	REAL300010106701	1	51	0.0	-45.93	398.58	11.47	-34.46
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(CC3=CC=CC=C3)C=C2)CCO1	REAL300010106701	1	51	0.0	-45.65	398.57	11.60	-34.05
COCC1(C(=O)[O-])C[N@H+](CC2CN(C3=CC=CC=C3)CCO2)CCO1	REAL300010106703	1	51	0.0	-49.22	379.41	6.15	-43.07
COCC1(C(=O)[O-])C[N@@H+](CC2CN(C3=CC=CC=C3)CCO2)CCO1	REAL300010106703	1	51	0.0	-56.31	379.58	6.19	-50.12
COCC1(C(=O)[O-])C[N@H+](CC(O)C2CCCC3=CC=CC=C32)CCO1	REAL300010106706	0	52	0.0	-48.93	378.07	7.31	-41.62
COCC1(C(=O)[O-])C[N@@H+](CC(O)C2CCCC3=CC=CC=C32)CCO1	REAL300010106706	1	52	0.0	-43.01	377.35	6.86	-36.15
COCC1(C(=O)[O-])C[N@H+](CCC(C2=CC=CC=C2)C(F)F)CCO1	REAL300010106708	0	47	0.0	-52.42	362.83	9.08	-43.34
COCC1(C(=O)[O-])C[N@@H+](CCC(C2=CC=CC=C2)C(F)F)CCO1	REAL300010106708	1	47	0.0	-63.44	362.94	9.20	-54.24
COCC1(C(=O)[O-])C[N@H+](CC2=CC=C(CNC(C)=O)C=C2)CCO1	REAL300010106712	1	48	0.0	-53.01	377.96	6.03	-46.98
COCC1(C(=O)[O-])C[N@@H+](CC2=CC=C(CNC(C)=O)C=C2)CCO1	REAL300010106712	1	48	0.0	-52.70	378.04	6.16	-46.54
COCC1(C(=O)[O-])C[N@H+](CCC2=CC=C(C(F)(F)F)C=C2)CCO1	REAL300010106719	0	44	0.0	-64.59	357.01	9.09	-55.50
COCC1(C(=O)[O-])C[N@@H+](CCC2=CC=C(C(F)(F)F)C=C2)CCO1	REAL300010106719	1	44	0.0	-64.95	357.01	8.94	-56.01
COCC1(C(=O)[O-])C[N@H+](CCC=CBr)CCO1	REAL300010106720	1	35	0.0	-46.30	292.62	6.09	-40.21
COCC1(C(=O)[O-])C[N@@H+](CCC=CBr)CCO1	REAL300010106720	1	35	0.0	-60.49	292.66	6.21	-54.28
COCC1(C(=O)[O-])C[N@H+](CCC2COC(C)(C)C2)CCO1	REAL300010106721	0	48	0.0	-60.50	355.04	6.57	-53.93
COCC1(C(=O)[O-])C[N@@H+](CCC2COC(C)(C)C2)CCO1	REAL300010106721	1	48	0.0	-45.65	355.58	6.52	-39.13
COCC1(C(=O)[O-])C[N@H+](CC2CC3(C2)CC(F)(F)C3)CCO1	REAL300010106722	0	45	0.0	-49.59	346.95	8.18	-41.41
COCC1(C(=O)[O-])C[N@@H+](CC2CC3(C2)CC(F)(F)C3)CCO1	REAL300010106722	1	45	0.0	-47.34	344.59	8.19	-39.15
COCC1(C(=O)[O-])C[N@H+](CC2CCC(CO)CO2)CCO1	REAL300010106727	0	46	0.0	-50.78	338.25	2.61	-48.17
COCC1(C(=O)[O-])C[N@@H+](CC2CCC(CO)CO2)CCO1	REAL300010106727	1	46	0.0	-49.28	338.34	2.71	-46.57
COCC1(C(=O)[O-])C[N@H+](CC2COCC(C)(C)O2)CCO1	REAL300010106728	1	46	0.0	-48.69	339.28	4.74	-43.95
COCC1(C(=O)[O-])C[N@@H+](CC2COCC(C)(C)O2)CCO1	REAL300010106728	1	46	0.0	-54.44	339.35	4.80	-49.64
COCC1(C(=O)[O-])C[N@H+](CC2=CC(=O)NC3=CC=CC=C23)CCO1	REAL300010106731	0	44	0.0	-61.43	344.95	6.19	-55.24
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CC1C[N@@H+](CC2=CC=CC(C(=O)[O-])=C2)CC2=C(Cl)C=CC=C21	REAL300010106845	1	40	0.0	-72.10	327.13	12.00	-60.10
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CC1C[N@H+](CC23CC(C(=O)[O-])(C2)C3)CC2=C(Cl)C=CC=C21	REAL300010106849	0	41	0.0	-70.05	323.32	11.62	-58.43
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O=C([O-])CCCC[NH+]1CCN(C2=NC3=CC=CC=C3C(C3=CC=CC=C3)=N2)CC1	REAL300010106887	0	55	0.0	-64.43	425.42	13.55	-50.88
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CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCCCC(=O)[O-]	REAL300010106889	0	56	0.0	-60.98	410.35	13.76	-47.22
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCCCC(=O)[O-]	REAL300010106889	1	56	0.0	-60.99	410.40	13.76	-47.23
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCCC(=O)[O-]	REAL300010106890	0	53	0.0	-55.73	389.08	12.98	-42.75
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCCC(=O)[O-]	REAL300010106890	1	53	0.0	-55.74	388.94	12.98	-42.76
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CC(=O)NCC(=O)[O-]	REAL300010106891	0	54	0.0	-56.11	404.35	10.07	-46.04
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CC(=O)NCC(=O)[O-]	REAL300010106891	1	54	0.0	-56.14	404.20	10.09	-46.05
CCC(C(=O)[O-])[N@H+](C)CC(C)CC1=CC=C(C(C)(C)C)C=C1	REAL300010106892	0	53	0.0	-33.90	377.64	12.47	-21.43
CCC(C(=O)[O-])[N@@H+](C)CC(C)CC1=CC=C(C(C)(C)C)C=C1	REAL300010106892	1	53	0.0	-33.96	381.56	12.73	-21.23
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCOC1=CC=CC=C1C(=O)[O-]	REAL300010106893	0	61	0.0	-61.73	453.44	15.51	-46.22
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCOC1=CC=CC=C1C(=O)[O-]	REAL300010106893	1	61	0.0	-61.63	453.33	15.48	-46.15
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCCC(=O)[O-]	REAL300010106894	0	53	0.0	-55.73	389.08	12.98	-42.75
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCCC(=O)[O-]	REAL300010106894	1	53	0.0	-55.74	388.94	12.98	-42.76
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCS(=O)(=O)CC(=O)[O-]	REAL300010106895	1	56	0.0	-79.19	430.35	10.09	-69.10
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCS(=O)(=O)CC(=O)[O-]	REAL300010106895	1	56	0.0	-79.15	430.40	10.09	-69.06
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CC1=CC=C(C(=O)[O-])C=C1	REAL300010106896	0	57	0.0	-76.85	425.66	15.01	-61.84
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CC1=CC=C(C(=O)[O-])C=C1	REAL300010106896	1	57	0.0	-76.87	425.67	15.01	-61.86
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CC1=CC=CC(C(=O)[O-])=C1	REAL300010106897	0	57	0.0	-68.77	425.74	15.01	-53.76
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CC1=CC=CC(C(=O)[O-])=C1	REAL300010106897	1	57	0.0	-68.86	425.68	15.01	-53.85
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)C1CCN(CC(=O)[O-])C1=O	REAL300010106898	0	58	0.0	-60.18	424.01	12.33	-47.85
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)C1CCN(CC(=O)[O-])C1=O	REAL300010106898	1	58	0.0	-61.58	427.65	12.63	-48.95
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)C(C(=O)[O-])C1CC1	REAL300010106899	0	54	0.0	-34.24	389.99	13.53	-20.71
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)C(C(=O)[O-])C1CC1	REAL300010106899	1	54	0.0	-32.95	393.51	13.48	-19.47
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CC=CC(=O)[O-]	REAL300010106900	0	51	0.0	-59.25	381.16	12.83	-46.42
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CC=CC(=O)[O-]	REAL300010106900	1	51	0.0	-59.53	382.41	12.87	-46.66
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCC1(C(=O)[O-])CCC1	REAL300010106901	0	60	0.0	-57.22	431.69	14.63	-42.59
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCC1(C(=O)[O-])CCC1	REAL300010106901	1	60	0.0	-52.90	430.89	14.59	-38.31
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCC1(C(=O)[O-])CCOC1	REAL300010106902	0	61	0.0	-53.62	438.23	12.62	-41.00
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCC1(C(=O)[O-])CCOC1	REAL300010106902	1	61	0.0	-52.48	437.33	12.58	-39.90
CC(C)C(C(=O)[O-])[N@H+](C)CC(C)CC1=CC=C(C(C)(C)C)C=C1	REAL300010106903	0	56	0.0	-36.54	389.41	13.09	-23.45
CC(C)C(C(=O)[O-])[N@@H+](C)CC(C)CC1=CC=C(C(C)(C)C)C=C1	REAL300010106903	1	56	0.0	-38.03	388.16	13.06	-24.97
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CC12CC(C(=O)[O-])(C1)C2	REAL300010106904	0	58	0.0	-70.11	422.03	14.60	-55.51
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CC12CC(C(=O)[O-])(C1)C2	REAL300010106904	1	58	0.0	-70.43	421.84	14.60	-55.83
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CC1(O)CCC(C(=O)[O-])CC1	REAL300010106905	0	64	0.0	-65.60	449.02	12.91	-52.69
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CC1(O)CCC(C(=O)[O-])CC1	REAL300010106905	1	64	0.0	-56.29	446.51	12.26	-44.03
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CC1=NC(C(=O)[O-])=CO1	REAL300010106906	0	53	0.0	-67.35	405.01	9.80	-57.55
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CC1=NC(C(=O)[O-])=CO1	REAL300010106906	1	53	0.0	-66.56	405.05	10.09	-56.47
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCOCCC(=O)[O-]	REAL300010106907	0	57	0.0	-58.51	422.05	12.41	-46.10
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCOCCC(=O)[O-]	REAL300010106907	1	57	0.0	-57.34	420.03	12.70	-44.64
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCCCCC(=O)[O-]	REAL300010106908	0	59	0.0	-64.76	431.85	14.54	-50.22
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCCCCC(=O)[O-]	REAL300010106908	1	59	0.0	-64.74	431.90	14.54	-50.20
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCCCC(=O)[O-]	REAL300010106909	0	56	0.0	-60.98	410.35	13.76	-47.22
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@@H+](C)CCCCC(=O)[O-]	REAL300010106909	1	56	0.0	-60.99	410.40	13.76	-47.23
CC(CC1=CC=C(C(C)(C)C)C=C1)C[N@H+](C)CCOCC(=O)[O-]	REAL300010106910	0	54	0.0	-55.18	400.86	12.27	-42.91
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CC1CCCCC1OCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613070	1	57	0.0	-47.18	393.95	9.57	-37.61
CC1=NOC(CCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613071	0	48	0.0	-57.46	354.62	6.37	-51.09
CC1=NOC(CCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613071	1	48	0.0	-57.20	350.97	5.96	-51.24
CC(C)C1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613072	0	49	0.0	-41.85	366.27	8.22	-33.63
CC(C)C1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613072	1	49	0.0	-48.99	370.58	8.20	-40.79
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CSC(C3CCCCC3)=N2)C1	REAL300010613073	0	56	0.0	-42.75	406.34	9.86	-32.89
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CSC(C3CCCCC3)=N2)C1	REAL300010613073	1	56	0.0	-50.51	413.52	9.97	-40.54
CC1=CC=C(C2=NC(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CS2)O1	REAL300010613074	0	50	0.0	-44.83	393.19	8.69	-36.14
CC1=CC=C(C2=NC(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CS2)O1	REAL300010613074	1	50	0.0	-43.78	393.54	8.75	-35.03
CC(C1=CC=CC=C1F)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613075	0	47	0.0	-41.94	341.17	9.62	-32.32
CC(C1=CC=CC=C1F)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613075	1	47	0.0	-49.27	338.21	9.52	-39.75
CC(C)OC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613076	0	54	0.0	-50.82	392.12	9.82	-41.00
CC(C)OC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613076	1	54	0.0	-48.71	387.39	9.67	-39.04
CCCCC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613077	0	52	0.0	-41.99	389.55	9.21	-32.78
CCCCC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613077	1	52	0.0	-48.85	394.02	9.19	-39.66
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN(C3=CC=CC=C3)N=C2)C1	REAL300010613078	0	50	0.0	-53.29	375.09	8.77	-44.52
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN(C3=CC=CC=C3)N=C2)C1	REAL300010613078	1	50	0.0	-47.17	379.00	8.85	-38.32
CC1=NN=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N1C	REAL300010613079	0	46	0.0	-50.89	339.38	7.81	-43.08
CC1=NN=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N1C	REAL300010613079	1	46	0.0	-50.63	333.02	7.60	-43.03
CN(C)S(=O)(=O)C1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613080	0	52	0.0	-63.23	399.88	5.18	-58.05
CN(C)S(=O)(=O)C1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613080	1	52	0.0	-52.08	403.73	5.23	-46.85
CN1C=CN=C1COC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613081	0	58	0.0	-55.84	432.46	10.61	-45.23
CN1C=CN=C1COC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613081	1	58	0.0	-54.26	433.63	10.65	-43.61
CN1C2=CC=C(Cl)C=C2N=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613082	0	50	0.0	-52.13	382.16	9.96	-42.17
CN1C2=CC=C(Cl)C=C2N=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613082	1	50	0.0	-57.42	380.76	9.50	-47.92
CN1C=C(C2=NC(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CS2)C=N1	REAL300010613083	0	50	0.0	-45.72	392.15	7.59	-38.13
CN1C=C(C2=NC(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CS2)C=N1	REAL300010613083	1	50	0.0	-54.31	392.27	7.76	-46.55
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=NN=NN2C2=CC=CC=C2)C1	REAL300010613084	0	52	0.0	-55.44	383.87	8.77	-46.67
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=NN=NN2C2=CC=CC=C2)C1	REAL300010613084	1	52	0.0	-61.95	388.55	8.97	-52.98
CC1=NC=CN1CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613085	0	47	0.0	-60.65	342.73	8.38	-52.27
CC1=NC=CN1CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613085	1	47	0.0	-57.53	338.17	8.20	-49.33
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOC2=CC=CC(Cl)=C2)C1	REAL300010613086	0	51	0.0	-55.39	387.91	9.84	-45.55
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOC2=CC=CC(Cl)=C2)C1	REAL300010613086	1	51	0.0	-53.30	387.70	9.85	-43.45
CC1=CC=CC=C1OCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613087	0	54	0.0	-53.30	391.02	10.08	-43.22
CC1=CC=CC=C1OCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613087	1	54	0.0	-55.38	393.13	10.14	-45.24
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOCC(F)(F)F)C1	REAL300010613088	0	44	0.0	-49.71	336.42	6.65	-43.06
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOCC(F)(F)F)C1	REAL300010613088	1	44	0.0	-52.16	333.10	6.83	-45.33
CC(C1=CC=CC=C1F)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613089	0	47	0.0	-41.94	341.17	9.62	-32.32
CC(C1=CC=CC=C1F)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613089	1	47	0.0	-49.27	338.21	9.52	-39.75
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCNS(=O)(=O)C2=CC=CC=C2)C1	REAL300010613090	0	52	0.0	-55.23	398.71	5.35	-49.88
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCNS(=O)(=O)C2=CC=CC=C2)C1	REAL300010613090	1	52	0.0	-60.74	395.89	5.33	-55.41
CC1=CC(C)=C(C(C)[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=C1	REAL300010613091	0	56	0.0	-44.12	376.99	11.20	-32.92
CC1=CC(C)=C(C(C)[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=C1	REAL300010613091	1	56	0.0	-45.73	384.37	11.32	-34.41
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(OC(F)F)C=C2)C1	REAL300010613092	0	48	0.0	-51.16	361.09	8.53	-42.63
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(OC(F)F)C=C2)C1	REAL300010613092	1	48	0.0	-52.03	359.97	8.50	-43.53
CC1=C(C)OC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613093	0	46	0.0	-47.08	338.30	5.38	-41.70
CC1=C(C)OC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613093	1	46	0.0	-46.66	340.71	5.19	-41.47
CC(C)CCOCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613094	0	53	0.0	-46.74	370.98	8.62	-38.12
CC(C)CCOCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613094	1	53	0.0	-45.40	377.42	8.28	-37.12
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)C2=CC=CC=C2C(F)(F)F)C1	REAL300010613095	0	51	0.0	-52.28	372.77	7.61	-44.67
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)C2=CC=CC=C2C(F)(F)F)C1	REAL300010613095	1	51	0.0	-48.95	375.22	7.64	-41.31
CC(C1=CC=C(F)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613096	0	47	0.0	-46.98	344.00	9.68	-37.30
CC(C1=CC=C(F)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613096	1	47	0.0	-51.50	338.37	9.49	-42.01
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOC2=CC=CC3=CC=CC=C32)C1	REAL300010613097	0	57	0.0	-52.99	412.90	11.51	-41.48
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOC2=CC=CC3=CC=CC=C32)C1	REAL300010613097	1	57	0.0	-55.14	416.00	11.66	-43.48
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(OCC(F)(F)F)=C2)C1	REAL300010613098	0	51	0.0	-51.76	389.05	9.51	-42.25
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(OCC(F)(F)F)=C2)C1	REAL300010613098	1	51	0.0	-54.02	393.78	9.66	-44.36
CC(C1=CC=C(OC(F)(F)F)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613099	0	51	0.0	-48.79	377.72	9.52	-39.27
CC(C1=CC=C(OC(F)(F)F)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613099	1	51	0.0	-52.40	377.92	9.21	-43.19
CC(C1=CC=C(Cl)C(Cl)=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613100	0	47	0.0	-48.79	371.08	10.65	-38.14
CC(C1=CC=C(Cl)C(Cl)=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613100	1	47	0.0	-51.38	363.88	10.39	-40.99
CC(C1=CC=C(Cl)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613101	0	47	0.0	-46.21	354.33	10.14	-36.07
CC(C1=CC=C(Cl)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613101	1	47	0.0	-50.40	348.69	9.94	-40.46
CC(C1=CC=C(F)C=C1F)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613102	0	47	0.0	-46.36	344.03	9.58	-36.78
CC(C1=CC=C(F)C=C1F)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613102	1	47	0.0	-53.16	344.34	9.59	-43.57
CC(C1=CC=CC(Cl)=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613103	0	47	0.0	-46.71	351.67	10.09	-36.62
CC(C1=CC=CC(Cl)=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613103	1	47	0.0	-45.89	354.35	10.18	-35.71
CC(C1=CC=CC(F)=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613104	0	47	0.0	-47.53	341.35	9.64	-37.89
CC(C1=CC=CC(F)=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613104	1	47	0.0	-46.57	344.03	9.73	-36.84
CC(C1=CC=C(Cl)C=C1Cl)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613105	0	47	0.0	-44.80	361.44	10.34	-34.46
CC(C1=CC=C(Cl)C=C1Cl)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613105	1	47	0.0	-51.82	361.79	10.36	-41.46
CC(C1=CC2=CC=CC=C2C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613106	0	53	0.0	-53.69	382.36	11.86	-41.83
CC(C1=CC2=CC=CC=C2C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613106	1	53	0.0	-48.78	383.59	11.93	-36.85
CC(C1=CC=CC=C1Cl)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613107	0	47	0.0	-41.37	349.41	9.98	-31.39
CC(C1=CC=CC=C1Cl)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613107	1	47	0.0	-48.45	346.55	9.88	-38.57
CC(C1=CC=CC2=CC=CC=C21)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613108	0	53	0.0	-47.45	378.22	11.70	-35.75
CC(C1=CC=CC2=CC=CC=C21)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613108	1	53	0.0	-50.77	373.25	11.53	-39.24
CC1=CC=CC(C)=C1N1N=NN=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613109	0	55	0.0	-48.85	410.30	10.06	-38.79
CC1=CC=CC(C)=C1N1N=NN=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613109	1	55	0.0	-50.44	403.95	9.25	-41.19
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOCC(F)(F)F)C1	REAL300010613110	0	47	0.0	-50.23	359.22	7.24	-42.99
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOCC(F)(F)F)C1	REAL300010613110	1	47	0.0	-53.66	356.74	7.47	-46.19
CN(C)C1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613111	0	52	0.0	-46.57	373.20	9.34	-37.23
CN(C)C1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613111	1	52	0.0	-46.32	372.92	9.34	-36.98
CN(C)C1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613112	0	52	0.0	-46.57	373.20	9.34	-37.23
CN(C)C1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613112	1	52	0.0	-46.32	372.92	9.34	-36.98
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@@H](O)COCC2=CC=CC=C2)C1	REAL300010613113	0	55	0.0	-52.20	406.29	7.05	-45.15
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@@H](O)COCC2=CC=CC=C2)C1	REAL300010613113	1	55	0.0	-52.87	403.33	6.62	-46.25
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@H](O)COCC2=CC=CC=C2)C1	REAL300010613114	0	55	0.0	-48.80	409.12	6.88	-41.92
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@H](O)COCC2=CC=CC=C2)C1	REAL300010613114	1	55	0.0	-53.25	403.61	7.06	-46.19
CCCS(=O)(=O)CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613115	0	49	0.0	-57.93	370.01	5.23	-52.70
CCCS(=O)(=O)CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613115	1	49	0.0	-58.55	363.14	5.01	-53.54
CC(C)C1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613116	1	48	0.0	-43.90	355.12	5.99	-37.91
CC(C)C1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613116	1	48	0.0	-44.36	357.64	5.80	-38.56
CCCCC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613117	1	51	0.0	-44.95	377.25	6.94	-38.01
CCCCC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613117	1	51	0.0	-46.75	379.53	6.79	-39.96
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(OCC3=CC=CN=C3)C=C2)C1	REAL300010613118	0	57	0.0	-54.00	425.10	10.40	-43.60
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(OCC3=CC=CN=C3)C=C2)C1	REAL300010613118	1	57	0.0	-51.89	426.78	10.42	-41.47
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(OCC3=CC=NC=C3)C=C2)C1	REAL300010613119	0	57	0.0	-51.46	427.98	10.45	-41.01
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(OCC3=CC=NC=C3)C=C2)C1	REAL300010613119	1	57	0.0	-54.97	424.79	10.39	-44.58
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(OCC3=CC=CC=N3)C=C2)C1	REAL300010613120	0	57	0.0	-50.96	425.89	10.54	-40.42
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(OCC3=CC=CC=N3)C=C2)C1	REAL300010613120	1	57	0.0	-51.48	424.70	10.51	-40.97
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC3=C2OCCO3)C1	REAL300010613121	0	50	0.0	-50.62	362.59	8.11	-42.51
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC3=C2OCCO3)C1	REAL300010613121	1	50	0.0	-47.69	360.22	8.35	-39.34
CC(C1=CC=CC=N1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613122	0	46	0.0	-50.96	334.71	8.19	-42.77
CC(C1=CC=CC=N1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613122	1	46	0.0	-43.36	334.13	8.11	-35.25
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(Cl)C=C2Cl)C1	REAL300010613123	0	44	0.0	-50.38	346.55	9.82	-40.56
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O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCS(=O)(=O)C2=CC=C(F)C=C2)C1	REAL300010613124	0	53	0.0	-62.71	405.11	7.44	-55.27
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCS(=O)(=O)C2=CC=C(F)C=C2)C1	REAL300010613124	1	53	0.0	-62.69	412.00	7.65	-55.04
CC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C(C)S1	REAL300010613125	0	47	0.0	-46.08	350.80	9.71	-36.37
CC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C(C)S1	REAL300010613125	1	47	0.0	-45.32	349.47	9.74	-35.58
CC(C1=CC=CC=C1Br)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613126	0	47	0.0	-41.08	352.87	10.04	-31.04
CC(C1=CC=CC=C1Br)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613126	1	47	0.0	-48.38	350.04	9.95	-38.43
CC(C)CCC1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613127	0	54	0.0	-50.27	394.82	7.55	-42.72
CC(C)CCC1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613127	1	54	0.0	-51.79	391.32	7.14	-44.65
CC(C1=CC=CC=N1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613128	0	46	0.0	-50.96	334.71	8.19	-42.77
CC(C1=CC=CC=N1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613128	1	46	0.0	-43.36	334.13	8.11	-35.25
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C3OCCOC3=C2)C1	REAL300010613129	0	50	0.0	-52.52	362.61	7.98	-44.54
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C3OCCOC3=C2)C1	REAL300010613129	1	50	0.0	-49.30	367.43	8.17	-41.13
CC(C1=CC=CC=C1[N+](=O)[O-])[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613130	0	49	0.0	-52.64	348.16	9.95	-42.69
CC(C1=CC=CC=C1[N+](=O)[O-])[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613130	1	49	0.0	-43.91	348.52	9.69	-34.22
CCC(C1=CC=C(Cl)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613131	0	50	0.0	-47.20	373.81	10.75	-36.45
CCC(C1=CC=C(Cl)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613131	1	50	0.0	-47.15	372.79	10.70	-36.45
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2=CC=CC3=CC=CC=C32)C1	REAL300010613132	0	54	0.0	-51.38	393.73	10.97	-40.41
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O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN(C3=CC=CC=C3)C3=C2CCC3)C1	REAL300010613134	1	58	0.0	-42.17	428.60	11.91	-30.26
CC(C)CCC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613135	0	55	0.0	-41.92	407.12	9.73	-32.19
CC(C)CCC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613135	1	55	0.0	-48.80	411.46	9.71	-39.09
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(N3C=CC=N3)C=C2)C1	REAL300010613136	0	51	0.0	-51.89	380.21	10.16	-41.73
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O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOC2=CC=C3OCOC3=C2)C1	REAL300010613137	1	54	0.0	-58.61	397.07	7.98	-50.63
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCSC2=CC=C(Cl)C=C2)C1	REAL300010613138	0	48	0.0	-51.25	373.52	10.56	-40.69
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCSC2=CC=C(Cl)C=C2)C1	REAL300010613138	1	48	0.0	-54.07	380.67	10.81	-43.26
NS(=O)(=O)C1=CC=C(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613139	0	52	0.0	-58.87	398.17	4.76	-54.11
NS(=O)(=O)C1=CC=C(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613139	1	52	0.0	-63.04	394.43	4.62	-58.42
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN(C3=CC=CC(F)=C3)C=C2)C1	REAL300010613140	0	51	0.0	-47.46	388.50	10.22	-37.24
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN(C3=CC=CC(F)=C3)C=C2)C1	REAL300010613140	1	51	0.0	-46.85	384.08	10.35	-36.50
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(OC(F)F)=C2)C1	REAL300010613141	0	48	0.0	-53.08	357.38	8.40	-44.68
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(OC(F)F)=C2)C1	REAL300010613141	1	48	0.0	-53.75	362.10	8.55	-45.20
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2=CC=CC=C2C(F)(F)F)C1	REAL300010613142	0	51	0.0	-50.26	386.16	9.73	-40.53
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2=CC=CC=C2C(F)(F)F)C1	REAL300010613142	1	51	0.0	-55.19	380.94	10.05	-45.14
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CSC(C3=CSC=C3)=N2)C1	REAL300010613143	0	47	0.0	-50.07	378.68	8.90	-41.17
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CSC(C3=CSC=C3)=N2)C1	REAL300010613143	1	47	0.0	-42.21	378.52	8.73	-33.48
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC=C2OC2=CC=CN=C2)C1	REAL300010613144	0	54	0.0	-48.58	404.71	10.03	-38.55
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC=C2OC2=CC=CN=C2)C1	REAL300010613144	1	54	0.0	-48.45	393.70	10.32	-38.13
CCC(C1=CC=CC=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613145	0	50	0.0	-41.75	354.58	10.17	-31.58
CCC(C1=CC=CC=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613145	1	50	0.0	-46.29	350.65	10.01	-36.28
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CSC(C3CCCC3)=N2)C1	REAL300010613146	0	53	0.0	-42.76	387.54	9.20	-33.56
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CSC(C3CCCC3)=N2)C1	REAL300010613146	1	53	0.0	-50.58	394.44	9.30	-41.28
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=CS2)C1	REAL300010613147	0	44	0.0	-52.38	334.09	8.94	-43.44
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=CS2)C1	REAL300010613147	1	44	0.0	-50.28	329.56	9.05	-41.23
CS(=O)(=O)CCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613148	0	46	0.0	-64.70	346.20	4.33	-60.37
CS(=O)(=O)CCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613148	1	46	0.0	-61.41	341.67	4.13	-57.28
CC1=C(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SC=N1	REAL300010613149	0	46	0.0	-53.47	345.15	7.49	-45.98
CC1=C(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SC=N1	REAL300010613149	1	46	0.0	-49.53	349.22	7.53	-42.00
CC(C1=CC=C(C(C)(C)C)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613150	0	59	0.0	-42.63	409.21	12.11	-30.52
CC(C1=CC=C(C(C)(C)C)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613150	1	59	0.0	-46.21	411.28	11.91	-34.30
COCCS(=O)(=O)CCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613151	0	53	0.0	-62.86	403.69	4.29	-58.57
COCCS(=O)(=O)CCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613151	1	53	0.0	-62.43	396.81	4.08	-58.35
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCN2C=C([N+](=O)[O-])C=N2)C1	REAL300010613152	0	46	0.0	-58.97	356.44	7.71	-51.26
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCN2C=C([N+](=O)[O-])C=N2)C1	REAL300010613152	1	46	0.0	-63.37	353.62	7.71	-55.66
CN(CC1=CC=CC=C1)CC(O)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613153	0	59	0.0	-53.80	423.97	6.21	-47.59
CN(CC1=CC=CC=C1)CC(O)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613153	1	59	0.0	-51.33	424.06	6.52	-44.81
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CN3C=C(Cl)C=C(Cl)C3=N2)C1	REAL300010613154	0	47	0.0	-55.58	383.03	10.52	-45.06
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CN3C=C(Cl)C=C(Cl)C3=N2)C1	REAL300010613154	1	47	0.0	-46.13	378.91	10.61	-35.52
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)C2=CC=CC([N+](=O)[O-])=C2)C1	REAL300010613155	0	50	0.0	-60.09	378.66	7.43	-52.66
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)C2=CC=CC([N+](=O)[O-])=C2)C1	REAL300010613155	1	50	0.0	-63.82	376.50	7.29	-56.53
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCN2CCOCC2)C1	REAL300010613156	0	53	0.0	-49.94	366.41	5.08	-44.86
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCN2CCOCC2)C1	REAL300010613156	1	53	0.0	-50.34	367.76	5.43	-44.91
CN1C2=CC=CC=C2N=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613157	0	50	0.0	-53.21	371.03	9.32	-43.89
CN1C2=CC=CC=C2N=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613157	1	50	0.0	-45.72	372.16	9.29	-36.43
CC(C1=CC=CN=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613158	0	46	0.0	-49.76	329.78	7.75	-42.01
CC(C1=CC=CN=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613158	1	46	0.0	-52.65	326.86	7.60	-45.05
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)C2=CC=C(Br)C=C2)C1	REAL300010613159	0	48	0.0	-51.20	369.10	7.56	-43.64
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)C2=CC=C(Br)C=C2)C1	REAL300010613159	1	48	0.0	-54.13	368.97	7.69	-46.44
CC(C)N1N=CC2=CC(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CN=C21	REAL300010613160	0	55	0.0	-56.75	406.16	9.82	-46.93
CC(C)N1N=CC2=CC(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CN=C21	REAL300010613160	1	55	0.0	-55.14	408.76	9.73	-45.41
CC(C)CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613162	0	56	0.0	-45.88	401.88	11.60	-34.28
CC(C)CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613162	1	56	0.0	-45.85	403.00	11.64	-34.21
COC1=CC=CC(S(=O)(=O)CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613163	0	54	0.0	-64.32	410.30	6.30	-58.02
COC1=CC=CC(S(=O)(=O)CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613163	1	54	0.0	-65.69	409.98	6.02	-59.67
CC(C)SCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613164	0	47	0.0	-50.03	345.53	8.76	-41.27
CC(C)SCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613164	1	47	0.0	-51.88	346.94	8.81	-43.07
CN1C2=CC=CC=C2N=C1CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613165	0	53	0.0	-61.80	391.00	10.12	-51.68
CN1C2=CC=CC=C2N=C1CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613165	1	53	0.0	-64.93	390.23	10.12	-54.81
CCN1C2=CC=CC(F)=C2N=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613166	0	53	0.0	-53.38	394.16	10.44	-42.94
CCN1C2=CC=CC(F)=C2N=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613166	1	53	0.0	-49.00	399.12	10.30	-38.70
CC1=CC(C)=NN1CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613167	0	50	0.0	-52.78	366.42	8.06	-44.72
CC1=CC(C)=NN1CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613167	1	50	0.0	-55.03	366.50	8.10	-46.93
CN(C)S(=O)(=O)CCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613168	0	51	0.0	-60.36	382.88	4.87	-55.49
CN(C)S(=O)(=O)CCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613168	1	51	0.0	-59.78	375.97	4.64	-55.14
COCCOCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613169	0	48	0.0	-48.98	344.04	5.77	-43.21
COCCOCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613169	1	48	0.0	-47.12	350.48	5.45	-41.67
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCSC2=CC=CC=C2Cl)C1	REAL300010613171	0	51	0.0	-53.54	393.20	11.26	-42.28
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCSC2=CC=CC=C2Cl)C1	REAL300010613171	1	51	0.0	-56.91	397.77	11.47	-45.44
CS(=O)(=O)CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613172	0	53	0.0	-56.81	405.75	7.13	-49.68
CS(=O)(=O)CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613172	1	53	0.0	-58.02	406.89	7.16	-50.86
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC=C2OCC2=CC=CC=C2)C1	REAL300010613173	0	58	0.0	-47.26	433.18	12.37	-34.89
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC=C2OCC2=CC=CC=C2)C1	REAL300010613173	1	58	0.0	-42.92	423.10	12.48	-30.44
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC=C2C2CC2)C1	REAL300010613174	0	51	0.0	-45.86	366.40	11.03	-34.83
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC=C2C2CC2)C1	REAL300010613174	1	51	0.0	-45.41	366.22	10.94	-34.47
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(Cl)=C1	REAL300010613175	0	47	0.0	-39.94	358.06	10.24	-29.70
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(Cl)=C1	REAL300010613175	1	47	0.0	-47.07	351.25	9.97	-37.10
COC1=CC=C(C(C)C)C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613176	0	57	0.0	-47.18	411.81	10.41	-36.77
COC1=CC=C(C(C)C)C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613176	1	57	0.0	-41.65	403.49	10.49	-31.16
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC3=C2OC(F)(F)O3)C1	REAL300010613177	0	47	0.0	-49.50	360.14	8.08	-41.42
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC3=C2OC(F)(F)O3)C1	REAL300010613177	1	47	0.0	-55.96	357.53	8.12	-47.84
CC(C)(CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CC1	REAL300010613178	0	53	0.0	-48.89	360.01	9.65	-39.24
CC(C)(CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CC1	REAL300010613178	1	53	0.0	-45.79	362.95	9.68	-36.11
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCC2=C(F)C=CC=C2F)C1	REAL300010613179	0	50	0.0	-44.40	374.39	10.61	-33.79
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCC2=C(F)C=CC=C2F)C1	REAL300010613179	1	50	0.0	-47.63	371.46	10.79	-36.84
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CCCCCC2)C1	REAL300010613180	0	56	0.0	-50.62	375.79	10.41	-40.21
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CCCCCC2)C1	REAL300010613180	1	56	0.0	-48.21	375.60	10.36	-37.85
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(OCC(F)(F)F)N=N2)C1	REAL300010613182	0	49	0.0	-51.75	380.35	5.63	-46.12
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(OCC(F)(F)F)N=N2)C1	REAL300010613182	1	49	0.0	-61.22	387.22	5.72	-55.50
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613183	0	46	0.0	-50.89	335.79	7.95	-42.94
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613183	1	46	0.0	-49.75	338.32	7.85	-41.90
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOC2=CC3=CC=CC=C3C=C2)C1	REAL300010613184	0	57	0.0	-56.05	417.19	11.61	-44.44
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOC2=CC3=CC=CC=C3C=C2)C1	REAL300010613184	1	57	0.0	-55.59	416.98	11.62	-43.97
NS(=O)(=O)CCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613185	0	45	0.0	-66.02	339.44	1.77	-64.25
NS(=O)(=O)CCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613185	1	45	0.0	-62.55	334.91	1.56	-60.99
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2=CC=C(C(F)(F)F)C=C2)C1	REAL300010613186	0	51	0.0	-55.36	384.05	9.51	-45.85
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2=CC=C(C(F)(F)F)C=C2)C1	REAL300010613186	1	51	0.0	-54.76	389.28	9.89	-44.87
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC=CN2CC(F)(F)F)C1	REAL300010613187	1	47	0.0	-42.55	360.68	8.42	-34.13
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC=CN2CC(F)(F)F)C1	REAL300010613187	1	47	0.0	-53.94	362.56	8.47	-45.47
CC(C)OC1=CC=C([N+](=O)[O-])C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613188	0	56	0.0	-50.93	409.75	10.96	-39.97
CC(C)OC1=CC=C([N+](=O)[O-])C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613188	1	56	0.0	-50.99	413.36	10.41	-40.58
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCCCN2C=CC=N2)C1	REAL300010613189	0	53	0.0	-52.76	383.44	9.13	-43.63
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCCCN2C=CC=N2)C1	REAL300010613189	1	53	0.0	-54.32	390.31	9.34	-44.98
CC(C1=CC=C(C(F)(F)F)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613190	0	50	0.0	-52.19	373.08	10.80	-41.39
CC(C1=CC=C(C(F)(F)F)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613190	1	50	0.0	-48.79	376.51	10.64	-38.15
CC1=CN(CCCCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=C1	REAL300010613191	0	56	0.0	-54.23	412.20	10.02	-44.21
CC1=CN(CCCCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=C1	REAL300010613191	1	56	0.0	-52.53	405.31	9.80	-42.73
CC(C)(C)C1=CC=CC(OCCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613192	0	63	0.0	-52.91	447.15	11.65	-41.26
CC(C)(C)C1=CC=CC(OCCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613192	1	63	0.0	-50.89	444.05	11.50	-39.39
CC1=NC2=CC=CC=C2N1CCCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613193	0	62	0.0	-58.71	456.06	12.70	-46.01
CC1=NC2=CC=CC=C2N1CCCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613193	1	62	0.0	-59.11	449.19	12.49	-46.62
COCCC1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613194	0	49	0.0	-50.38	365.77	4.50	-45.88
COCCC1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613194	1	49	0.0	-53.89	364.43	4.14	-49.75
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC[C@H](O)C2=CC=CC=C2)C1	REAL300010613195	0	51	0.0	-51.21	367.96	7.62	-43.59
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC[C@H](O)C2=CC=CC=C2)C1	REAL300010613195	1	51	0.0	-53.67	372.48	7.51	-46.16
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@H](O)C2=CC=CC=C2)C1	REAL300010613196	0	48	0.0	-51.60	347.78	6.72	-44.88
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@H](O)C2=CC=CC=C2)C1	REAL300010613196	1	48	0.0	-48.85	347.64	7.05	-41.80
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=CN=C2)C1	REAL300010613197	0	46	0.0	-58.78	337.94	8.01	-50.77
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=CN=C2)C1	REAL300010613197	1	46	0.0	-54.86	334.12	8.18	-46.68
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCN2C=CC([N+](=O)[O-])=N2)C1	REAL300010613198	0	46	0.0	-68.42	355.32	8.74	-59.68
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCN2C=CC([N+](=O)[O-])=N2)C1	REAL300010613198	1	46	0.0	-72.19	355.21	8.69	-63.50
COC1=CC=C(COCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613199	0	55	0.0	-51.96	399.83	8.88	-43.08
COC1=CC=C(COCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613199	1	55	0.0	-52.60	406.51	8.51	-44.09
CS(=O)(=O)CCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613200	0	46	0.0	-64.70	346.20	4.33	-60.37
CS(=O)(=O)CCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613200	1	46	0.0	-61.41	341.67	4.13	-57.28
CC1=CC=CC2=NC(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CN21	REAL300010613201	0	50	0.0	-54.16	367.24	9.92	-44.24
CC1=CC=CC2=NC(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CN21	REAL300010613201	1	50	0.0	-52.38	369.51	10.02	-42.36
COC1=CC=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613202	0	47	0.0	-51.50	345.96	6.45	-45.05
COC1=CC=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613202	1	47	0.0	-42.93	347.43	6.60	-36.33
CS(=O)(=O)NCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613203	0	45	0.0	-59.89	340.87	2.16	-57.73
CS(=O)(=O)NCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613203	1	45	0.0	-58.53	336.97	1.97	-56.56
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(N3C=CN=C3)N=C2)C1	REAL300010613204	0	50	0.0	-60.06	374.78	10.64	-49.42
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(N3C=CN=C3)N=C2)C1	REAL300010613204	1	50	0.0	-56.61	376.00	10.69	-45.92
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NOC3=C2CCCC3)C1	REAL300010613205	0	50	0.0	-43.52	355.53	8.85	-34.67
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NOC3=C2CCCC3)C1	REAL300010613205	1	50	0.0	-45.24	359.11	9.01	-36.23
CS(=O)(=O)NCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613206	0	45	0.0	-59.89	340.87	2.16	-57.73
CS(=O)(=O)NCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613206	1	45	0.0	-58.53	336.97	1.97	-56.56
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CSC(C3=COC=C3)=N2)C1	REAL300010613207	0	47	0.0	-50.96	370.77	7.97	-42.99
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CSC(C3=COC=C3)=N2)C1	REAL300010613207	1	47	0.0	-43.66	370.60	7.80	-35.86
CCS(=O)(=O)NCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613208	0	48	0.0	-63.91	359.74	3.01	-60.90
CCS(=O)(=O)NCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613208	1	48	0.0	-55.71	362.56	3.03	-52.68
CC(C1=CC=NC=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613209	0	46	0.0	-48.61	333.97	7.91	-40.70
CC(C1=CC=NC=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613209	1	46	0.0	-47.57	333.04	7.89	-39.68
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCN2CCOCC2)C1	REAL300010613210	0	50	0.0	-54.51	350.01	4.47	-50.04
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCN2CCOCC2)C1	REAL300010613210	1	50	0.0	-49.71	346.27	4.63	-45.08
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC=C(C3=CC=CS3)O2)C1	REAL300010613211	0	47	0.0	-47.55	366.37	6.48	-41.07
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC=C(C3=CC=CS3)O2)C1	REAL300010613211	1	47	0.0	-45.49	366.15	6.84	-38.65
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@@H](O)C2=CC=CC=C2)C1	REAL300010613212	0	48	0.0	-49.01	344.31	7.09	-41.92
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@@H](O)C2=CC=CC=C2)C1	REAL300010613212	1	48	0.0	-48.66	350.89	6.69	-41.97
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC[C@@H](O)C2=CC=CC=C2)C1	REAL300010613213	0	51	0.0	-51.05	368.16	7.60	-43.45
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC[C@@H](O)C2=CC=CC=C2)C1	REAL300010613213	1	51	0.0	-48.90	372.93	7.45	-41.45
CS(=O)(=O)C1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613214	0	50	0.0	-59.09	381.42	6.44	-52.65
CS(=O)(=O)C1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613214	1	50	0.0	-56.54	382.54	6.47	-50.07
CC1=CC=CC(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613215	0	49	0.0	-53.02	359.56	8.62	-44.40
CC1=CC=CC(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613215	1	49	0.0	-52.91	359.68	8.67	-44.24
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(C3=CC=CC=C3)=NO2)C1	REAL300010613216	0	50	0.0	-56.24	378.59	10.29	-45.95
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(C3=CC=CC=C3)=NO2)C1	REAL300010613216	1	50	0.0	-49.02	377.46	10.18	-38.84
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=C(Cl)C=C2)C1	REAL300010613217	0	47	0.0	-54.29	356.98	10.18	-44.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=C(Cl)C=C2)C1	REAL300010613217	1	47	0.0	-50.40	360.72	10.32	-40.08
CC1=CC=CC(C)=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613218	0	50	0.0	-43.12	349.24	9.90	-33.22
CC1=CC=CC(C)=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613218	1	50	0.0	-43.28	349.30	9.77	-33.51
COC1=CC=CC(OCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613219	0	52	0.0	-53.95	376.44	8.37	-45.58
COC1=CC=CC(OCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613219	1	52	0.0	-51.19	378.19	7.94	-43.25
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC3=CC([N+](=O)[O-])=CC=C3O2)C1	REAL300010613220	0	48	0.0	-53.15	374.02	6.76	-46.39
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC3=CC([N+](=O)[O-])=CC=C3O2)C1	REAL300010613220	1	48	0.0	-54.09	369.44	6.89	-47.20
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCN2C=C(Cl)C=N2)C1	REAL300010613221	0	44	0.0	-53.42	336.03	7.31	-46.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCN2C=C(Cl)C=N2)C1	REAL300010613221	1	44	0.0	-50.02	342.88	7.50	-42.52
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(Cl)=C2Cl)C1	REAL300010613222	0	44	0.0	-45.45	348.18	9.90	-35.55
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(Cl)=C2Cl)C1	REAL300010613222	1	44	0.0	-42.67	346.50	10.12	-32.55
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(CO)C=C2)C1	REAL300010613223	0	48	0.0	-48.93	353.54	6.25	-42.68
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(CO)C=C2)C1	REAL300010613223	1	48	0.0	-48.97	354.66	6.27	-42.70
CC1=CC=C(C)C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613224	0	50	0.0	-45.12	360.54	10.34	-34.78
CC1=CC=C(C)C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613224	1	50	0.0	-45.18	355.41	10.15	-35.03
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=C1	REAL300010613225	0	50	0.0	-45.42	357.13	10.48	-34.94
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=C1	REAL300010613225	1	50	0.0	-46.55	359.97	10.30	-36.25
CC(C)C1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CO1	REAL300010613226	0	49	0.0	-43.90	358.43	5.89	-38.01
CC(C)C1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CO1	REAL300010613226	1	49	0.0	-51.29	363.16	5.84	-45.45
CC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NN1C	REAL300010613227	0	47	0.0	-43.48	347.70	7.27	-36.21
CC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NN1C	REAL300010613227	1	47	0.0	-48.89	342.81	7.16	-41.73
CC1(C)CC2=CC=CC(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=C2O1	REAL300010613228	0	55	0.0	-46.70	392.19	10.26	-36.44
CC1(C)CC2=CC=CC(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=C2O1	REAL300010613228	1	55	0.0	-43.05	400.32	10.31	-32.74
CC1=CC=CN=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613229	0	46	0.0	-45.38	335.02	7.78	-37.60
CC1=CC=CN=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613229	1	46	0.0	-44.09	330.87	7.68	-36.41
COCC1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613230	0	46	0.0	-52.22	346.44	3.85	-48.37
COCC1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613230	1	46	0.0	-54.49	342.94	3.44	-51.05
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(OC(F)(F)F)=C2)C1	REAL300010613231	0	48	0.0	-52.33	367.68	8.80	-43.53
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(OC(F)(F)F)=C2)C1	REAL300010613231	1	48	0.0	-50.41	365.22	8.95	-41.46
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CCOCC2)C1	REAL300010613232	0	51	0.0	-50.27	349.93	7.37	-42.90
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CCOCC2)C1	REAL300010613232	1	51	0.0	-49.49	356.81	7.57	-41.92
CC1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SC=N1	REAL300010613233	0	43	0.0	-51.39	325.81	6.79	-44.60
CC1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SC=N1	REAL300010613233	1	43	0.0	-47.68	321.25	6.59	-41.09
CS(=O)(=O)C1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613234	0	50	0.0	-55.62	379.94	6.67	-48.95
CS(=O)(=O)C1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613234	1	50	0.0	-61.74	380.09	6.44	-55.30
COC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1SC	REAL300010613235	0	52	0.0	-50.69	391.82	9.36	-41.33
COC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1SC	REAL300010613235	1	52	0.0	-54.44	387.01	9.18	-45.26
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=NC(C3=CC=CC=C3)=NO2)C1	REAL300010613236	0	52	0.0	-51.83	394.96	8.40	-43.43
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=NC(C3=CC=CC=C3)=NO2)C1	REAL300010613236	1	52	0.0	-54.27	394.21	8.44	-45.83
CC1=CC=CC(C)=C1OCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613237	0	57	0.0	-51.35	419.10	11.07	-40.28
CC1=CC=CC(C)=C1OCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613237	1	57	0.0	-53.56	412.98	10.86	-42.70
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCN2CCCCC2)C1	REAL300010613238	0	52	0.0	-45.72	353.73	6.75	-38.97
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCN2CCCCC2)C1	REAL300010613238	1	52	0.0	-49.67	358.25	6.96	-42.71
CC(C)N1C=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613239	0	50	0.0	-41.94	366.22	8.10	-33.84
CC(C)N1C=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613239	1	50	0.0	-49.26	365.75	8.11	-41.15
COC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613240	0	47	0.0	-55.20	348.44	5.62	-49.58
COC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613240	1	47	0.0	-45.32	349.67	5.90	-39.42
CC(C1=CC=C(Br)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613241	0	47	0.0	-46.17	358.89	10.24	-35.93
CC(C1=CC=C(Br)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613241	1	47	0.0	-50.55	353.26	10.05	-40.50
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCSCC2=CC=CC=C2)C1	REAL300010613242	0	54	0.0	-53.24	407.40	11.86	-41.38
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCSCC2=CC=CC=C2)C1	REAL300010613242	1	54	0.0	-52.75	407.19	11.88	-40.87
CC1=CC=C(C(O)C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613243	0	51	0.0	-51.55	367.17	7.60	-43.95
CC1=CC=C(C(O)C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613243	1	51	0.0	-53.06	371.42	7.38	-45.68
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCC2=CC=CC3=CC=CC=C32)C1	REAL300010613244	0	56	0.0	-54.40	405.21	12.63	-41.77
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCC2=CC=CC3=CC=CC=C32)C1	REAL300010613244	1	56	0.0	-52.81	405.55	12.90	-39.91
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2(O)CCOCC2)C1	REAL300010613245	0	49	0.0	-48.49	337.16	4.41	-44.08
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2(O)CCOCC2)C1	REAL300010613245	1	49	0.0	-55.13	335.12	4.34	-50.79
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC3=CC=CC=C3C=C2)C1	REAL300010613246	0	53	0.0	-48.75	391.42	12.05	-36.70
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC3=CC=CC=C3C=C2)C1	REAL300010613246	1	53	0.0	-54.77	388.59	12.05	-42.72
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=CS2)C1	REAL300010613247	0	44	0.0	-52.38	334.09	8.94	-43.44
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=CS2)C1	REAL300010613247	1	44	0.0	-50.28	329.56	9.05	-41.23
CCC1=CC=C(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613248	0	53	0.0	-47.30	386.88	11.24	-36.06
CCC1=CC=C(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613248	1	53	0.0	-53.14	386.78	11.29	-41.85
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)C2=CC=CN=C2)C1	REAL300010613249	0	47	0.0	-52.33	344.77	5.14	-47.19
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)C2=CC=CN=C2)C1	REAL300010613249	1	47	0.0	-54.91	343.22	4.87	-50.04
CCS(=O)(=O)CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613250	0	46	0.0	-62.55	346.16	4.43	-58.12
CCS(=O)(=O)CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613250	1	46	0.0	-58.65	341.64	4.22	-54.43
CC(C)C1=CN=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613251	0	49	0.0	-44.37	358.28	6.15	-38.22
CC(C)C1=CN=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613251	1	49	0.0	-46.83	360.00	5.93	-40.90
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C3CCCC3=C2)C1	REAL300010613252	0	51	0.0	-47.72	367.34	10.92	-36.80
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C3CCCC3=C2)C1	REAL300010613252	1	51	0.0	-48.61	368.39	10.88	-37.73
CCC(C)(C)C1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613253	0	59	0.0	-45.92	411.15	11.71	-34.21
CCC(C)(C)C1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613253	1	59	0.0	-45.74	412.28	11.74	-34.00
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(=O)NC(C3CC3)=N2)C1	REAL300010613254	0	50	0.0	-50.56	369.85	7.63	-42.93
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(=O)NC(C3CC3)=N2)C1	REAL300010613254	1	50	0.0	-52.93	376.26	7.38	-45.55
CC1=NOC(C)=C1CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613255	0	49	0.0	-56.45	356.76	8.74	-47.71
CC1=NOC(C)=C1CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613255	1	49	0.0	-56.95	360.40	8.56	-48.39
CC1=NOC(C)=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613256	0	46	0.0	-48.29	330.53	7.75	-40.54
CC1=NOC(C)=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613256	1	46	0.0	-54.91	332.19	7.51	-47.40
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN=C(C3CC3)S2)C1	REAL300010613257	0	46	0.0	-46.80	354.83	7.46	-39.34
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN=C(C3CC3)S2)C1	REAL300010613257	1	46	0.0	-48.50	351.86	7.60	-40.90
CC1=NC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613258	0	43	0.0	-47.29	330.47	7.01	-40.28
CC1=NC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613258	1	43	0.0	-47.99	323.66	6.80	-41.19
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@H](O)CC2=CC=CC=C2)C1	REAL300010613259	0	51	0.0	-53.17	375.45	7.40	-45.77
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@H](O)CC2=CC=CC=C2)C1	REAL300010613259	1	51	0.0	-50.03	371.74	7.69	-42.34
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@@H](O)C2=CC=C(Cl)C=C2)C1	REAL300010613260	0	48	0.0	-49.83	363.86	7.41	-42.42
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@@H](O)C2=CC=C(Cl)C=C2)C1	REAL300010613260	1	48	0.0	-51.63	367.62	7.20	-44.43
CSC1=CC=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613261	0	48	0.0	-49.01	359.51	9.97	-39.04
CSC1=CC=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613261	1	48	0.0	-46.01	359.03	9.98	-36.03
CC1=NC=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613262	0	46	0.0	-47.59	334.30	7.87	-39.72
CC1=NC=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613262	1	46	0.0	-52.52	329.72	7.72	-44.80
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)COC2=C3C=CNC3=CC=C2)C1	REAL300010613263	0	56	0.0	-57.41	414.28	6.61	-50.80
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)COC2=C3C=CNC3=CC=C2)C1	REAL300010613263	1	56	0.0	-56.63	412.63	6.33	-50.30
CC1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SN=N1	REAL300010613264	0	42	0.0	-55.74	323.00	6.22	-49.52
CC1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SN=N1	REAL300010613264	1	42	0.0	-54.03	315.94	5.99	-48.04
CC1=CC=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613265	0	45	0.0	-43.76	335.94	6.90	-36.86
CC1=CC=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613265	1	45	0.0	-45.47	331.21	6.73	-38.74
NC1=CC=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613266	0	44	0.0	-46.27	329.19	4.99	-41.28
NC1=CC=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613266	1	44	0.0	-44.48	328.26	5.02	-39.46
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(C(F)(F)F)C=N2)C1	REAL300010613267	0	46	0.0	-54.88	355.98	8.28	-46.60
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(C(F)(F)F)C=N2)C1	REAL300010613267	1	46	0.0	-46.84	352.21	8.30	-38.54
CC1=NC(C)=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613268	0	46	0.0	-46.36	339.38	5.14	-41.22
CC1=NC(C)=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613268	1	46	0.0	-50.76	341.66	5.26	-45.50
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CSC=N2)C1	REAL300010613269	0	43	0.0	-52.49	328.16	6.87	-45.62
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CSC=N2)C1	REAL300010613269	1	43	0.0	-50.82	323.58	6.98	-43.84
CC1=NC(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613270	0	46	0.0	-52.22	350.00	7.53	-44.69
CC1=NC(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613270	1	46	0.0	-54.17	349.33	7.51	-46.66
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@@H](O)CC2=CC=CC=C2)C1	REAL300010613272	0	51	0.0	-53.25	373.57	7.58	-45.67
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@@H](O)CC2=CC=CC=C2)C1	REAL300010613272	1	51	0.0	-49.51	374.75	7.36	-42.15
CC1=NN=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613273	0	42	0.0	-49.55	320.10	6.02	-43.53
CC1=NN=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613273	1	42	0.0	-53.34	323.69	5.81	-47.53
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC3=CC=CC=C32)C1	REAL300010613274	0	50	0.0	-48.98	364.53	11.17	-37.81
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC3=CC=CC=C32)C1	REAL300010613274	1	50	0.0	-43.83	359.68	11.33	-32.50
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCN2C=CN=C2)C1	REAL300010613275	0	47	0.0	-55.53	346.00	9.34	-46.19
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCN2C=CN=C2)C1	REAL300010613275	1	47	0.0	-58.75	343.52	9.57	-49.18
CC(C1=NC=C(C2=CC=CC=C2)O1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613276	0	53	0.0	-46.43	392.26	8.22	-38.21
CC(C1=NC=C(C2=CC=CC=C2)O1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613276	1	53	0.0	-48.35	396.78	8.13	-40.22
CC1=CC=C(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613277	0	50	0.0	-47.38	365.40	10.48	-36.90
CC1=CC=C(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613277	1	50	0.0	-50.79	361.65	10.33	-40.46
CC(=O)C1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613278	0	49	0.0	-52.75	361.18	9.31	-43.44
CC(=O)C1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613278	1	49	0.0	-55.51	360.12	9.32	-46.19
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CN=CS2)C1	REAL300010613279	0	43	0.0	-48.82	330.06	7.02	-41.80
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CN=CS2)C1	REAL300010613279	1	43	0.0	-55.02	327.23	7.02	-48.00
CCC1=NOC(C)=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613280	0	49	0.0	-53.79	357.01	8.43	-45.36
CCC1=NOC(C)=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613280	1	49	0.0	-50.50	350.35	8.27	-42.23
CC1=NC(C)=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613281	0	46	0.0	-45.20	348.39	7.50	-37.70
CC1=NC(C)=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613281	1	46	0.0	-50.11	348.57	7.49	-42.62
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=C(Cl)C=CS2)C1	REAL300010613282	0	41	0.0	-44.83	328.21	8.57	-36.26
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=C(Cl)C=CS2)C1	REAL300010613282	1	41	0.0	-43.10	318.30	8.52	-34.58
CCC1=CN=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613283	0	46	0.0	-47.20	343.57	5.46	-41.74
CCC1=CN=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613283	1	46	0.0	-46.62	342.46	5.43	-41.19
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(CF)C=C2)C1	REAL300010613284	0	47	0.0	-48.87	349.83	9.76	-39.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(CF)C=C2)C1	REAL300010613284	1	47	0.0	-48.62	348.72	9.74	-38.88
COC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=N1	REAL300010613285	0	47	0.0	-52.33	350.32	5.74	-46.59
COC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=N1	REAL300010613285	1	47	0.0	-55.61	345.59	5.56	-50.05
CC(C1=CC=C(OC(F)F)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613286	0	51	0.0	-48.98	370.99	9.31	-39.67
CC(C1=CC=C(OC(F)F)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613286	1	51	0.0	-53.11	371.17	8.99	-44.12
CC(C1=CC=C(OC(F)(F)F)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613287	0	51	0.0	-48.79	377.72	9.52	-39.27
CC(C1=CC=C(OC(F)(F)F)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613287	1	51	0.0	-52.40	377.92	9.21	-43.19
CC(C)OC1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C2=CC=CC=C2C=C1	REAL300010613288	0	60	0.0	-42.19	431.39	12.14	-30.05
CC(C)OC1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C2=CC=CC=C2C=C1	REAL300010613288	1	60	0.0	-45.09	430.03	12.18	-32.91
COC1=CC=C(Br)C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613289	0	48	0.0	-40.66	369.68	8.96	-31.70
COC1=CC=C(Br)C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613289	1	48	0.0	-45.53	364.78	8.70	-36.83
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2=CC=CC=C2Br)C1	REAL300010613290	0	48	0.0	-49.42	369.11	9.31	-40.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2=CC=CC=C2Br)C1	REAL300010613290	1	48	0.0	-53.02	367.36	9.74	-43.28
CCC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613291	0	50	0.0	-46.14	363.62	10.36	-35.78
CCC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613291	1	50	0.0	-45.96	364.73	10.39	-35.57
CC1=CC(C(O)C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC(C)=C1	REAL300010613292	0	54	0.0	-51.36	390.49	8.04	-43.32
CC1=CC(C(O)C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC(C)=C1	REAL300010613292	1	54	0.0	-51.20	390.34	8.40	-42.80
COC1=CC=C(Br)C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613293	0	48	0.0	-45.63	366.51	9.15	-36.48
COC1=CC=C(Br)C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613293	1	48	0.0	-45.97	372.89	9.01	-36.96
COC1=CC=CC(CCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613294	0	54	0.0	-52.91	392.56	10.08	-42.83
COC1=CC=CC(CCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613294	1	54	0.0	-53.63	392.21	9.81	-43.82
CCC(C1=CC=C(F)C=C1F)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613295	0	50	0.0	-45.58	359.18	10.32	-35.26
CCC(C1=CC=C(F)C=C1F)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613295	1	50	0.0	-49.79	359.42	10.33	-39.46
CCC(C1=CC=C(F)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613296	0	50	0.0	-48.00	363.49	10.30	-37.70
CCC(C1=CC=C(F)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613296	1	50	0.0	-47.87	362.47	10.24	-37.63
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOCC(F)(F)F)C1	REAL300010613297	0	47	0.0	-50.23	359.22	7.24	-42.99
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOCC(F)(F)F)C1	REAL300010613297	1	47	0.0	-53.66	356.74	7.47	-46.19
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOCC2CCCO2)C1	REAL300010613298	0	52	0.0	-50.08	367.97	6.32	-43.76
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOCC2CCCO2)C1	REAL300010613298	1	52	0.0	-45.46	372.93	6.75	-38.71
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2CCCCCC2)C1	REAL300010613299	0	57	0.0	-48.10	390.48	9.27	-38.83
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2CCCCCC2)C1	REAL300010613299	1	57	0.0	-46.76	384.53	9.66	-37.10
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(OCC(F)(F)F)C=C2)C1	REAL300010613300	0	51	0.0	-50.72	392.76	9.63	-41.09
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(OCC(F)(F)F)C=C2)C1	REAL300010613300	1	51	0.0	-51.16	391.64	9.61	-41.55
CC(C1=CN=CC=N1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613301	0	45	0.0	-48.59	329.62	6.31	-42.28
CC(C1=CN=CC=N1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613301	1	45	0.0	-46.08	322.89	6.09	-39.99
CS(=O)(=O)C1=CC=CC(OCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613302	0	54	0.0	-61.86	407.63	6.59	-55.27
CS(=O)(=O)C1=CC=CC(OCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613302	1	54	0.0	-59.10	409.38	6.15	-52.95
CCOC(C)C1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613303	0	53	0.0	-40.18	403.14	7.41	-32.77
CCOC(C)C1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613303	1	53	0.0	-49.95	404.94	7.62	-42.33
CCOC(C)C1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613304	0	52	0.0	-52.02	392.15	5.21	-46.81
CCOC(C)C1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613304	1	52	0.0	-54.01	385.07	4.95	-49.06
CC(C)SCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613305	0	47	0.0	-50.03	345.53	8.76	-41.27
CC(C)SCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613305	1	47	0.0	-51.88	346.94	8.81	-43.07
CC1=CSC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613306	0	43	0.0	-44.96	331.00	6.78	-38.18
CC1=CSC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613306	1	43	0.0	-47.04	323.01	6.52	-40.52
COCC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613307	1	46	0.0	-46.26	346.46	3.68	-42.58
COCC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613307	1	46	0.0	-48.59	348.71	3.52	-45.07
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC(CCC3=CC=CC=C3)=NO2)C1	REAL300010613308	0	55	0.0	-53.33	412.16	8.87	-44.46
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC(CCC3=CC=CC=C3)=NO2)C1	REAL300010613308	1	55	0.0	-52.05	415.66	9.28	-42.77
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)C2=CC=C(Cl)C=C2Cl)C1	REAL300010613309	0	48	0.0	-53.88	376.10	7.90	-45.98
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)C2=CC=C(Cl)C=C2Cl)C1	REAL300010613309	1	48	0.0	-49.82	378.34	7.92	-41.90
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC(CC3=CC=C(F)C=C3)=NO2)C1	REAL300010613310	0	52	0.0	-54.11	397.08	8.15	-45.96
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC(CC3=CC=C(F)C=C3)=NO2)C1	REAL300010613310	1	52	0.0	-50.79	398.42	8.51	-42.28
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=C3OCCC3=C2)C1	REAL300010613311	0	52	0.0	-59.61	379.01	9.64	-49.97
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=C3OCCC3=C2)C1	REAL300010613311	1	52	0.0	-54.71	379.63	9.64	-45.07
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN(C3CCCC3)C=C2)C1	REAL300010613312	0	54	0.0	-48.99	388.47	9.37	-39.62
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN(C3CCCC3)C=C2)C1	REAL300010613312	1	54	0.0	-41.48	388.92	9.36	-32.12
CCC(CC)N1C=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613313	0	56	0.0	-41.57	403.33	9.45	-32.12
CCC(CC)N1C=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613313	1	56	0.0	-48.64	404.70	9.63	-39.01
CN(C)C1=CC=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613314	0	52	0.0	-46.64	371.92	9.10	-37.54
CN(C)C1=CC=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613314	1	52	0.0	-44.68	374.46	9.02	-35.66
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2=CC(Cl)=CC(Cl)=C2)C1	REAL300010613315	0	48	0.0	-49.82	384.67	9.77	-40.05
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2=CC(Cl)=CC(Cl)=C2)C1	REAL300010613315	1	48	0.0	-51.73	378.24	10.04	-41.69
CC(C1=NC(CC2=CC=CC=C2)=NO1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613316	0	55	0.0	-49.46	411.99	8.68	-40.78
CC(C1=NC(CC2=CC=CC=C2)=NO1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613316	1	55	0.0	-48.49	411.56	8.60	-39.89
CCC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613317	0	50	0.0	-46.60	362.03	10.58	-36.02
CCC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613317	1	50	0.0	-48.19	362.28	10.36	-37.83
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=C1	REAL300010613318	0	46	0.0	-42.35	334.52	7.97	-34.38
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=C1	REAL300010613318	1	46	0.0	-49.91	338.28	7.94	-41.97
COC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1Cl	REAL300010613319	0	48	0.0	-51.53	368.47	8.86	-42.67
COC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1Cl	REAL300010613319	1	48	0.0	-55.28	363.65	8.68	-46.60
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(Cl)=C1	REAL300010613320	0	47	0.0	-39.94	358.06	10.24	-29.70
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(Cl)=C1	REAL300010613320	1	47	0.0	-47.07	351.25	9.97	-37.10
CC(C)C1=NN=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613321	0	48	0.0	-47.45	367.95	7.19	-40.26
CC(C)C1=NN=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613321	1	48	0.0	-51.24	361.79	6.94	-44.30
NC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=N1	REAL300010613322	0	45	0.0	-52.34	333.07	5.95	-46.39
NC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=N1	REAL300010613322	1	45	0.0	-51.00	332.04	5.95	-45.05
CC1CCC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CC1	REAL300010613323	0	53	0.0	-47.28	364.81	9.96	-37.32
CC1CCC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CC1	REAL300010613323	1	53	0.0	-50.54	363.14	9.94	-40.60
CC1=CC=CC(Cl)=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613324	0	47	0.0	-39.23	346.83	9.68	-29.55
CC1=CC=CC(Cl)=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613324	1	47	0.0	-39.52	342.11	9.58	-29.94
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@H](O)C2=CC=C(Cl)C=C2)C1	REAL300010613325	0	48	0.0	-54.84	364.52	7.23	-47.61
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@H](O)C2=CC=C(Cl)C=C2)C1	REAL300010613325	1	48	0.0	-52.40	364.52	7.57	-44.83
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC3=CC=CN=C3S2)C1	REAL300010613326	0	45	0.0	-51.69	349.45	6.61	-45.08
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC3=CC=CN=C3S2)C1	REAL300010613326	1	45	0.0	-50.14	351.68	6.73	-43.41
CC1=CC(Cl)=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613327	0	47	0.0	-48.73	352.45	10.33	-38.40
CC1=CC(Cl)=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613327	1	47	0.0	-48.56	354.78	10.23	-38.33
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC=C(C3CC3)O2)C1	REAL300010613328	0	47	0.0	-47.12	347.94	6.04	-41.08
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC=C(C3CC3)O2)C1	REAL300010613328	1	47	0.0	-46.85	351.53	6.16	-40.69
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@H](O)C2=CC=C(Cl)C=C2)C1	REAL300010613329	0	48	0.0	-54.84	364.52	7.23	-47.61
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@H](O)C2=CC=C(Cl)C=C2)C1	REAL300010613329	1	48	0.0	-52.40	364.52	7.57	-44.83
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCC2CCOC2)C1	REAL300010613330	0	51	0.0	-49.61	361.02	7.62	-41.99
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCC2CCOC2)C1	REAL300010613330	1	51	0.0	-51.47	356.54	7.53	-43.94
CC1=CC=NC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613331	0	46	0.0	-49.26	331.09	8.02	-41.24
CC1=CC=NC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613331	1	46	0.0	-48.13	333.61	7.87	-40.26
CC1CCC(O)(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CC1	REAL300010613332	0	54	0.0	-47.01	359.26	7.25	-39.76
CC1CCC(O)(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CC1	REAL300010613332	1	54	0.0	-43.34	359.03	7.19	-36.15
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@@H](O)C2=CC=C(Cl)C=C2)C1	REAL300010613333	0	48	0.0	-49.83	363.86	7.41	-42.42
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@@H](O)C2=CC=C(Cl)C=C2)C1	REAL300010613333	1	48	0.0	-51.63	367.62	7.20	-44.43
CC1=CN=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613334	0	46	0.0	-50.54	339.22	7.79	-42.75
CC1=CN=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613334	1	46	0.0	-51.21	332.44	7.64	-43.57
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC(F)(F)C2)C1	REAL300010613335	0	44	0.0	-54.96	321.74	8.19	-46.77
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC(F)(F)C2)C1	REAL300010613335	1	44	0.0	-53.51	323.11	8.16	-45.35
CC1=CC=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613336	0	46	0.0	-50.85	340.05	7.82	-43.03
CC1=CC=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613336	1	46	0.0	-41.34	340.39	7.97	-33.37
CS(=O)(=O)C1=CC=C(OCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613337	0	54	0.0	-61.00	411.24	6.41	-54.59
CS(=O)(=O)C1=CC=C(OCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613337	1	54	0.0	-62.47	406.01	6.03	-56.44
CSC1=CC=C(OCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613338	0	52	0.0	-53.66	390.75	9.90	-43.76
CSC1=CC=C(OCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613338	1	52	0.0	-54.14	385.52	9.52	-44.62
COC1=CC=C(OCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C([N+](=O)[O-])=C1	REAL300010613339	0	54	0.0	-66.13	401.74	9.29	-56.84
COC1=CC=C(OCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C([N+](=O)[O-])=C1	REAL300010613339	1	54	0.0	-58.62	404.20	9.34	-49.28
CC1=CC=C(C2=CN=C(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)O2)C=C1	REAL300010613340	0	53	0.0	-47.68	401.25	8.30	-39.38
CC1=CC=C(C2=CN=C(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)O2)C=C1	REAL300010613340	1	53	0.0	-47.53	400.15	8.28	-39.25
COC1=CC=CC=C1C1=CN=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613341	0	54	0.0	-50.30	406.19	6.97	-43.33
COC1=CC=CC=C1C1=CN=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613341	1	54	0.0	-49.91	409.19	6.97	-42.94
CC1=CC=CC=C1C1=CN=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613342	0	53	0.0	-49.92	393.02	7.96	-41.96
CC1=CC=CC=C1C1=CN=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613342	1	53	0.0	-47.26	393.57	7.88	-39.38
CC(C)(C)C1CCC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CC1	REAL300010613343	0	62	0.0	-47.27	412.76	11.34	-35.93
CC(C)(C)C1CCC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CC1	REAL300010613343	1	62	0.0	-45.85	411.87	11.33	-34.52
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCN2CCOCC2)C1	REAL300010613344	0	53	0.0	-49.94	366.41	5.08	-44.86
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCN2CCOCC2)C1	REAL300010613344	1	53	0.0	-50.34	367.76	5.43	-44.91
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@H](O)C2=CC=C(Cl)C=C2Cl)C1	REAL300010613345	0	48	0.0	-50.27	380.70	7.74	-42.53
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@H](O)C2=CC=C(Cl)C=C2Cl)C1	REAL300010613345	1	48	0.0	-47.29	377.82	8.01	-39.28
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCN2C=C([N+](=O)[O-])C=N2)C1	REAL300010613346	0	46	0.0	-58.97	356.44	7.71	-51.26
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCN2C=C([N+](=O)[O-])C=N2)C1	REAL300010613346	1	46	0.0	-63.37	353.62	7.71	-55.66
CS(=O)(=O)CC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613347	1	49	0.0	-51.01	388.69	4.42	-46.59
CS(=O)(=O)CC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613347	1	49	0.0	-58.02	393.15	4.38	-53.64
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(Cl)S2)C1	REAL300010613348	0	41	0.0	-50.62	329.80	8.79	-41.83
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(Cl)S2)C1	REAL300010613348	1	41	0.0	-44.85	329.54	8.74	-36.11
CCN(C)C1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613349	0	55	0.0	-46.16	393.98	10.29	-35.87
CCN(C)C1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613349	1	55	0.0	-45.84	395.16	10.32	-35.52
CCC(C1=CC=CC=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613350	0	50	0.0	-41.75	354.58	10.17	-31.58
CCC(C1=CC=CC=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613350	1	50	0.0	-46.29	350.65	10.01	-36.28
CC1=CC=C(C(O)C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=C1	REAL300010613351	0	54	0.0	-51.59	385.57	7.94	-43.65
CC1=CC=C(C(O)C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=C1	REAL300010613351	1	54	0.0	-46.85	386.69	7.85	-39.00
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC(CC(F)(F)F)=NO2)C1	REAL300010613352	0	45	0.0	-55.86	349.76	5.36	-50.50
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC(CC(F)(F)F)=NO2)C1	REAL300010613352	1	45	0.0	-52.54	351.10	5.72	-46.82
CC1=CC=CC(C(C)[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613353	0	50	0.0	-45.41	353.15	10.39	-35.02
CC1=CC=CC(C(C)[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613353	1	50	0.0	-48.87	356.51	10.24	-38.63
CC1=C(C)SC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613354	0	46	0.0	-46.85	351.60	7.62	-39.23
CC1=C(C)SC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613354	1	46	0.0	-47.26	348.56	7.46	-39.80
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C2CCC3=CC=CC=C32)C1	REAL300010613355	0	48	0.0	-45.79	340.64	9.86	-35.93
O=C([O-])C1(C2CCOCC2)CC[N@H+](C2CCC3=CC=CC=C32)C1	REAL300010613355	1	48	0.0	-45.45	339.83	9.91	-35.54
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C2C=CCCCCC2)C1	REAL300010613356	0	51	0.0	-45.43	340.02	9.22	-36.21
O=C([O-])C1(C2CCOCC2)CC[N@H+](C2C=CCCCCC2)C1	REAL300010613356	1	51	0.0	-41.72	340.03	9.18	-32.54
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCSCC2=CC=CC=C2)C1	REAL300010613357	0	51	0.0	-54.02	388.56	11.19	-42.83
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCSCC2=CC=CC=C2)C1	REAL300010613357	1	51	0.0	-50.57	384.05	11.30	-39.27
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C2CC2C2=CC=CC=C2)C1	REAL300010613358	0	48	0.0	-51.67	352.82	10.37	-41.30
O=C([O-])C1(C2CCOCC2)CC[N@H+](C2CC2C2=CC=CC=C2)C1	REAL300010613358	1	48	0.0	-50.78	351.40	10.32	-40.46
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=C(Cl)C=C2)C1	REAL300010613359	0	47	0.0	-54.29	356.98	10.18	-44.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=C(Cl)C=C2)C1	REAL300010613359	1	47	0.0	-50.40	360.72	10.32	-40.08
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOCC2=CC=CC=C2)C1	REAL300010613360	0	54	0.0	-52.86	396.73	9.79	-43.07
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOCC2=CC=CC=C2)C1	REAL300010613360	1	54	0.0	-52.18	396.52	9.80	-42.38
CN(CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1=CC=CC=C1	REAL300010613361	0	52	0.0	-50.63	371.41	9.65	-40.98
CN(CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1=CC=CC=C1	REAL300010613361	1	52	0.0	-48.56	374.39	9.70	-38.86
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC3=CC=CC=C3O2)C1	REAL300010613362	0	47	0.0	-47.55	351.52	9.59	-37.96
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC3=CC=CC=C3O2)C1	REAL300010613362	1	47	0.0	-46.01	345.93	9.69	-36.32
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC3=CC=CC=C3S2)C1	REAL300010613363	0	47	0.0	-50.30	359.64	10.59	-39.71
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC3=CC=CC=C3S2)C1	REAL300010613363	1	47	0.0	-52.09	356.81	10.49	-41.60
COC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1Cl	REAL300010613364	0	48	0.0	-52.71	368.47	8.87	-43.84
COC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1Cl	REAL300010613364	1	48	0.0	-53.25	363.64	8.68	-44.57
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CCCCC2)C1	REAL300010613365	0	53	0.0	-46.94	358.80	9.76	-37.18
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CCCCC2)C1	REAL300010613365	1	53	0.0	-48.15	364.54	9.95	-38.20
CCC1=CC=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613366	0	50	0.0	-46.37	353.69	10.26	-36.11
CCC1=CC=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613366	1	50	0.0	-45.22	350.75	10.10	-35.12
CC(C)(C)OCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613367	0	53	0.0	-49.29	371.46	8.15	-41.14
CC(C)(C)OCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613367	1	53	0.0	-45.32	373.94	7.92	-37.40
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CCCCC2)C1	REAL300010613368	0	51	0.0	-51.36	359.64	10.05	-41.31
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CCCCC2)C1	REAL300010613368	1	51	0.0	-49.01	356.78	9.95	-39.06
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCCCC2)C1	REAL300010613369	0	53	0.0	-47.17	353.37	9.75	-37.42
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCCCC2)C1	REAL300010613369	1	53	0.0	-45.42	353.32	9.77	-35.65
CC(C1=CC=C(C(C)(C)C)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613370	0	59	0.0	-42.63	409.21	12.11	-30.52
CC(C1=CC=C(C(C)(C)C)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613370	1	59	0.0	-46.21	411.28	11.91	-34.30
CC(C1=CC=CC(Cl)=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613371	0	47	0.0	-46.71	351.67	10.09	-36.62
CC(C1=CC=CC(Cl)=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613371	1	47	0.0	-45.89	354.35	10.18	-35.71
COCCC(C1=CC=CC=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613372	0	54	0.0	-45.28	384.00	9.38	-35.90
COCCC(C1=CC=CC=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613372	1	54	0.0	-49.08	387.28	9.24	-39.84
CC1=CC=CC=C1C(C)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613373	0	50	0.0	-44.42	351.32	10.03	-34.39
CC1=CC=CC=C1C(C)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613373	1	50	0.0	-47.29	346.10	9.81	-37.48
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC3=CC=CC=C3S2)C1	REAL300010613374	0	46	0.0	-49.24	353.86	8.44	-40.80
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC3=CC=CC=C3S2)C1	REAL300010613374	1	46	0.0	-47.66	352.25	8.49	-39.17
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCS(=O)(=O)C2=CC=CC=C2)C1	REAL300010613375	0	50	0.0	-58.36	377.24	6.60	-51.76
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCS(=O)(=O)C2=CC=CC=C2)C1	REAL300010613375	1	50	0.0	-60.89	378.60	6.97	-53.92
CCS(=O)(=O)CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613377	0	46	0.0	-62.55	346.16	4.43	-58.12
CCS(=O)(=O)CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613377	1	46	0.0	-58.65	341.64	4.22	-54.43
CN(C)S(=O)(=O)CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613378	0	48	0.0	-60.26	356.47	4.21	-56.05
CN(C)S(=O)(=O)CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613378	1	48	0.0	-56.32	353.60	3.90	-52.42
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC(F)(F)C2)C1	REAL300010613379	0	44	0.0	-54.96	321.74	8.19	-46.77
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC(F)(F)C2)C1	REAL300010613379	1	44	0.0	-53.51	323.11	8.16	-45.35
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCCC2(F)F)C1	REAL300010613380	0	50	0.0	-46.24	349.45	9.52	-36.72
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCCC2(F)F)C1	REAL300010613380	1	50	0.0	-51.23	353.69	9.44	-41.79
CC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)S(C)(=O)=O	REAL300010613381	0	46	0.0	-46.94	339.13	4.55	-42.39
CC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)S(C)(=O)=O	REAL300010613381	1	46	0.0	-58.80	332.52	4.23	-54.57
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CCCCC2)C1	REAL300010613382	0	51	0.0	-51.36	359.64	10.05	-41.31
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CCCCC2)C1	REAL300010613382	1	51	0.0	-49.01	356.78	9.95	-39.06
CC1=CN=CC=C1CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613383	0	49	0.0	-56.72	353.13	8.48	-48.24
CC1=CN=CC=C1CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613383	1	49	0.0	-53.40	348.61	8.29	-45.11
COC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1Cl	REAL300010613384	0	48	0.0	-41.35	365.57	8.89	-32.46
COC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1Cl	REAL300010613384	1	48	0.0	-44.93	362.22	8.77	-36.16
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2SCCS2)C1	REAL300010613385	0	46	0.0	-47.87	349.28	9.09	-38.78
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2SCCS2)C1	REAL300010613385	1	46	0.0	-50.36	346.99	9.30	-41.06
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCCC2(F)F)C1	REAL300010613386	0	50	0.0	-46.24	349.45	9.52	-36.72
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCCC2(F)F)C1	REAL300010613386	1	50	0.0	-51.23	353.69	9.44	-41.79
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(C3CC3)C=C2)C1	REAL300010613387	0	51	0.0	-48.73	368.66	11.03	-37.70
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(C3CC3)C=C2)C1	REAL300010613387	1	51	0.0	-46.64	369.95	11.02	-35.62
COCC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)OC	REAL300010613388	0	48	0.0	-47.84	340.99	5.22	-42.62
COCC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)OC	REAL300010613388	1	48	0.0	-47.89	344.17	5.22	-42.67
COC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CCCCC1	REAL300010613389	0	57	0.0	-48.82	391.73	8.97	-39.85
COC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CCCCC1	REAL300010613389	1	57	0.0	-50.35	385.12	9.12	-41.23
COC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CCCC1	REAL300010613390	0	54	0.0	-49.17	369.80	8.23	-40.94
COC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CCCC1	REAL300010613390	1	54	0.0	-42.42	371.34	8.53	-33.89
COC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1=CC=C(F)C=C1	REAL300010613391	0	51	0.0	-54.81	373.86	8.80	-46.01
COC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1=CC=C(F)C=C1	REAL300010613391	1	51	0.0	-55.64	375.80	9.25	-46.39
CS(=O)(=O)C1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CO1	REAL300010613392	0	47	0.0	-58.31	362.38	4.75	-53.56
CS(=O)(=O)C1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CO1	REAL300010613392	1	47	0.0	-59.34	360.88	4.39	-54.95
CCOC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CC1	REAL300010613393	0	51	0.0	-43.41	359.06	8.66	-34.75
CCOC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CC1	REAL300010613393	1	51	0.0	-45.18	356.20	8.51	-36.67
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(F)C(Cl)=C2)C1	REAL300010613394	0	44	0.0	-55.50	340.72	9.39	-46.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(F)C(Cl)=C2)C1	REAL300010613394	1	44	0.0	-54.00	345.55	9.58	-44.42
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CN=C2C(F)(F)F)C1	REAL300010613395	0	46	0.0	-56.27	343.18	8.14	-48.13
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CN=C2C(F)(F)F)C1	REAL300010613395	1	46	0.0	-42.72	348.01	8.36	-34.36
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(C3CC3)=NO2)C1	REAL300010613396	0	47	0.0	-54.05	350.76	8.79	-45.26
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(C3CC3)=NO2)C1	REAL300010613396	1	47	0.0	-48.98	345.42	8.86	-40.12
COCCOCCOCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613397	0	58	0.0	-52.84	425.72	6.35	-46.49
COCCOCCOCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613397	1	58	0.0	-53.88	425.93	6.34	-47.54
COC1=CC=C(C2=NOC(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=C2)C=C1	REAL300010613398	0	54	0.0	-50.71	406.90	9.49	-41.22
COC1=CC=C(C2=NOC(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=C2)C=C1	REAL300010613398	1	54	0.0	-58.28	408.03	9.59	-48.69
CCCC(C)CCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613399	0	55	0.0	-48.79	385.41	10.30	-38.49
CCCC(C)CCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613399	1	55	0.0	-50.68	381.58	10.19	-40.49
COC(CC1=CC=C(F)C=C1)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613400	0	54	0.0	-52.76	394.01	9.41	-43.35
COC(CC1=CC=C(F)C=C1)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613400	1	54	0.0	-49.82	386.15	9.48	-40.34
CC(C)C1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613401	0	53	0.0	-46.63	379.46	11.08	-35.55
CC(C)C1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613401	1	53	0.0	-47.25	381.92	10.92	-36.33
CC(C)(C)N1N=NC(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613402	0	54	0.0	-53.82	395.83	7.53	-46.29
CC(C)(C)N1N=NC(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613402	1	54	0.0	-49.44	398.63	7.52	-41.92
CNS(=O)(=O)C1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613403	0	52	0.0	-61.18	395.52	5.09	-56.09
CNS(=O)(=O)C1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613403	1	52	0.0	-55.88	398.45	5.12	-50.76
COC1=CC=CC=C1OCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613404	0	52	0.0	-52.75	379.79	8.72	-44.03
COC1=CC=CC=C1OCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613404	1	52	0.0	-49.09	377.94	8.52	-40.57
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCCC2=CC=CC(Cl)=C2)C1	REAL300010613405	0	53	0.0	-50.77	397.68	11.66	-39.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCCC2=CC=CC(Cl)=C2)C1	REAL300010613405	1	53	0.0	-51.82	399.00	12.04	-39.78
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CCC3=CC=CC=C32)C1	REAL300010613406	0	54	0.0	-48.76	380.86	11.31	-37.45
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CCC3=CC=CC=C32)C1	REAL300010613406	1	54	0.0	-48.82	385.76	11.51	-37.31
COC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CCC1	REAL300010613407	0	51	0.0	-46.22	353.06	8.23	-37.99
COC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CCC1	REAL300010613407	1	51	0.0	-48.70	351.28	8.03	-40.67
CC1=NSC(C)=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613408	0	46	0.0	-50.23	337.75	7.89	-42.34
CC1=NSC(C)=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613408	1	46	0.0	-50.24	337.83	7.56	-42.68
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN3CCCC3=C2)C1	REAL300010613409	0	48	0.0	-49.55	346.97	7.50	-42.05
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN3CCCC3=C2)C1	REAL300010613409	1	48	0.0	-52.85	348.40	7.52	-45.33
CCC(CC(F)F)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613410	0	49	0.0	-49.13	340.11	8.50	-40.63
CCC(CC(F)F)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613410	1	49	0.0	-48.16	347.62	8.90	-39.26
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=COC(C3CC3)=N2)C1	REAL300010613411	0	47	0.0	-45.35	346.45	5.81	-39.54
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=COC(C3CC3)=N2)C1	REAL300010613411	1	47	0.0	-43.92	353.27	5.97	-37.95
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NOC(C3CCC3)=N2)C1	REAL300010613412	1	49	0.0	-45.09	363.22	6.53	-38.56
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NOC(C3CCC3)=N2)C1	REAL300010613412	1	49	0.0	-42.50	359.15	6.61	-35.89
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(=O)N2CCCCC2)C1	REAL300010613413	0	51	0.0	-50.25	352.48	7.50	-42.75
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(=O)N2CCCCC2)C1	REAL300010613413	1	51	0.0	-45.53	359.67	7.74	-37.79
CN1C(=O)C=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N(C)C1=O	REAL300010613414	0	50	0.0	-65.15	360.15	6.96	-58.19
CN1C(=O)C=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N(C)C1=O	REAL300010613414	1	50	0.0	-62.50	365.02	7.10	-55.40
NC(=O)C1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613415	0	48	0.0	-52.02	353.76	5.93	-46.09
NC(=O)C1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613415	1	48	0.0	-51.73	356.19	5.77	-45.96
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(=O)NCC2=CC=CN=C2)C1	REAL300010613416	0	50	0.0	-55.72	371.92	5.67	-50.05
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(=O)NCC2=CC=CN=C2)C1	REAL300010613416	1	50	0.0	-49.91	376.69	5.84	-44.07
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=NC=C2Cl)C1	REAL300010613417	0	43	0.0	-51.14	327.35	7.52	-43.62
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=NC=C2Cl)C1	REAL300010613417	1	43	0.0	-43.43	332.19	7.76	-35.67
CC(C)(C)N1C=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=N1	REAL300010613418	0	52	0.0	-59.27	378.71	7.44	-51.83
CC(C)(C)N1C=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=N1	REAL300010613418	1	52	0.0	-45.18	381.56	7.47	-37.71
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC(F)(F)C2)C1	REAL300010613419	0	47	0.0	-55.53	336.05	8.74	-46.79
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC(F)(F)C2)C1	REAL300010613419	1	47	0.0	-54.06	340.51	8.85	-45.21
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2CCOCC2)C1	REAL300010613420	0	52	0.0	-52.64	366.33	6.28	-46.36
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2CCOCC2)C1	REAL300010613420	1	52	0.0	-50.10	363.47	6.82	-43.28
CCC1=CC=C(C(CC(C)C)[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613421	0	62	0.0	-43.09	436.02	12.87	-30.22
CCC1=CC=C(C(CC(C)C)[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613421	1	62	0.0	-46.58	437.32	12.95	-33.63
CC1(C)COC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613422	0	51	0.0	-47.11	358.57	7.52	-39.59
CC1(C)COC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613422	1	51	0.0	-44.66	359.10	7.53	-37.13
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC(CC3CC3)=NO2)C1	REAL300010613423	0	49	0.0	-51.92	362.37	6.62	-45.30
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC(CC3CC3)=NO2)C1	REAL300010613423	1	49	0.0	-48.76	363.70	6.98	-41.78
CC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)CC(C)(C)C	REAL300010613424	0	55	0.0	-44.73	370.44	9.72	-35.01
CC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)CC(C)(C)C	REAL300010613424	1	55	0.0	-46.86	366.17	9.88	-36.98
CC1=NC=CN=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613425	0	45	0.0	-47.06	328.71	5.84	-41.22
CC1=NC=CN=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613425	1	45	0.0	-45.51	321.39	5.52	-39.99
COC1=CC=CC=C1C1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CO1	REAL300010613426	0	54	0.0	-46.29	402.66	7.80	-38.49
COC1=CC=CC=C1C1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CO1	REAL300010613426	1	54	0.0	-47.89	407.23	7.71	-40.18
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1F	REAL300010613427	0	47	0.0	-47.72	349.67	9.72	-38.00
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1F	REAL300010613427	1	47	0.0	-53.63	344.85	9.53	-44.10
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CN=C(C3=CC=CC=C3)N=C2)C1	REAL300010613428	0	52	0.0	-53.87	391.41	10.22	-43.65
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CN=C(C3=CC=CC=C3)N=C2)C1	REAL300010613428	1	52	0.0	-52.76	386.62	10.38	-42.38
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC(C3CCC3)=NO2)C1	REAL300010613429	0	49	0.0	-51.75	357.28	6.38	-45.37
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC(C3CCC3)=NO2)C1	REAL300010613429	1	49	0.0	-50.33	360.72	6.80	-43.53
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC3=C2CCOC3)C1	REAL300010613430	0	52	0.0	-50.90	366.48	8.86	-42.04
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC3=C2CCOC3)C1	REAL300010613430	1	52	0.0	-47.48	369.62	9.07	-38.41
CC1(C)COC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613431	0	51	0.0	-47.11	358.57	7.52	-39.59
CC1(C)COC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613431	1	51	0.0	-44.66	359.10	7.53	-37.13
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOC2=CC=C([N+](=O)[O-])C=C2)C1	REAL300010613432	0	53	0.0	-62.29	399.38	9.99	-52.30
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOC2=CC=C([N+](=O)[O-])C=C2)C1	REAL300010613432	1	53	0.0	-60.97	399.73	10.26	-50.71
CC1(C)CCC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)OC1	REAL300010613433	0	54	0.0	-46.80	372.55	8.30	-38.50
CC1(C)CCC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)OC1	REAL300010613433	1	54	0.0	-50.62	370.24	8.57	-42.05
CCC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613434	0	50	0.0	-46.14	363.62	10.36	-35.78
CCC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613434	1	50	0.0	-45.96	364.73	10.39	-35.57
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1[N+](=O)[O-]	REAL300010613435	0	49	0.0	-55.27	367.09	10.16	-45.11
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1[N+](=O)[O-]	REAL300010613435	1	49	0.0	-63.01	364.97	10.11	-52.90
CC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613436	0	44	0.0	-48.26	335.02	8.76	-39.50
CC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613436	1	44	0.0	-48.84	330.59	8.60	-40.24
CC1(C)CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)(C)O1	REAL300010613437	0	57	0.0	-47.85	385.80	8.38	-39.47
CC1(C)CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)(C)O1	REAL300010613437	1	57	0.0	-49.88	383.32	8.22	-41.66
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC3(CCC3)O2)C1	REAL300010613438	0	52	0.0	-47.22	365.98	8.38	-38.84
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC3(CCC3)O2)C1	REAL300010613438	1	52	0.0	-47.94	366.00	8.38	-39.56
CC1=CC(Br)=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613439	0	47	0.0	-48.76	357.01	10.43	-38.33
CC1=CC(Br)=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613439	1	47	0.0	-48.57	359.35	10.33	-38.24
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOC(F)(F)F)C1	REAL300010613440	0	44	0.0	-48.28	336.13	6.39	-41.89
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOC(F)(F)F)C1	REAL300010613440	1	44	0.0	-54.90	334.57	6.42	-48.48
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC(C3=CC=CC=C3)O2)C1	REAL300010613441	0	55	0.0	-51.21	395.96	10.57	-40.64
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC(C3=CC=CC=C3)O2)C1	REAL300010613441	1	55	0.0	-48.81	392.32	10.61	-38.20
CS(=O)(=O)CCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613442	0	49	0.0	-59.35	370.05	5.13	-54.22
CS(=O)(=O)CCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613442	1	49	0.0	-59.92	363.17	4.90	-55.02
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC3(CCOCC3)O2)C1	REAL300010613443	0	56	0.0	-50.72	389.22	7.59	-43.13
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC3(CCOCC3)O2)C1	REAL300010613443	1	56	0.0	-54.31	389.69	7.32	-46.99
CC1(C)CCCC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613444	0	54	0.0	-43.35	370.40	8.58	-34.77
CC1(C)CCCC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613444	1	54	0.0	-42.36	371.58	8.34	-34.02
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCC(C3=CC=CC=C3)O2)C1	REAL300010613445	0	58	0.0	-48.83	415.89	11.03	-37.80
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCC(C3=CC=CC=C3)O2)C1	REAL300010613445	1	58	0.0	-44.14	417.66	11.15	-32.99
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC3(CCOCC3)CO2)C1	REAL300010613446	0	59	0.0	-45.98	399.84	7.55	-38.43
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC3(CCOCC3)CO2)C1	REAL300010613446	1	59	0.0	-46.63	398.69	7.80	-38.83
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=CC=C2Br)C1	REAL300010613447	0	47	0.0	-40.72	361.28	10.25	-30.47
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=CC=C2Br)C1	REAL300010613447	1	47	0.0	-52.54	359.70	10.27	-42.27
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CCCC2(F)F)C1	REAL300010613448	0	50	0.0	-44.33	350.66	9.23	-35.10
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CCCC2(F)F)C1	REAL300010613448	1	50	0.0	-43.74	357.56	9.42	-34.32
COC1=CC=C([N+](=O)[O-])C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613449	0	50	0.0	-50.61	368.11	9.34	-41.27
COC1=CC=C([N+](=O)[O-])C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613449	1	50	0.0	-54.07	379.47	9.10	-44.97
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(C(F)(F)F)=CO2)C1	REAL300010613450	0	44	0.0	-48.53	343.64	8.26	-40.27
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(C(F)(F)F)=CO2)C1	REAL300010613450	1	44	0.0	-49.61	345.30	8.27	-41.34
CC1=CC2=CC=C(C)C(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=C2C=C1	REAL300010613451	0	56	0.0	-44.26	396.24	12.12	-32.14
CC1=CC2=CC=C(C)C(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=C2C=C1	REAL300010613451	1	56	0.0	-43.58	392.69	11.98	-31.60
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC3=C(CCCC3)O2)C1	REAL300010613452	0	50	0.0	-46.12	362.58	6.47	-39.65
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC3=C(CCCC3)O2)C1	REAL300010613452	1	50	0.0	-46.77	360.16	6.66	-40.11
CC(F)(F)CCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613453	0	46	0.0	-53.68	336.68	8.46	-45.22
CC(F)(F)CCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613453	1	46	0.0	-50.27	332.15	8.25	-42.02
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3C(C2)C3(F)F)C1	REAL300010613454	0	48	0.0	-51.07	348.54	9.57	-41.50
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3C(C2)C3(F)F)C1	REAL300010613454	1	48	0.0	-50.59	345.50	9.45	-41.14
CC(F)(F)CCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613455	0	46	0.0	-53.68	336.68	8.46	-45.22
CC(F)(F)CCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613455	1	46	0.0	-50.27	332.15	8.25	-42.02
COC1=CC=C2OC(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)CC2=C1	REAL300010613456	0	53	0.0	-52.43	383.49	8.45	-43.98
COC1=CC=C2OC(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)CC2=C1	REAL300010613456	1	53	0.0	-47.66	387.03	8.31	-39.35
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC(C3CC3)O2)C1	REAL300010613457	0	52	0.0	-44.59	361.22	8.98	-35.61
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC(C3CC3)O2)C1	REAL300010613457	1	52	0.0	-44.52	368.52	9.09	-35.43
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(Cl)=CC3=CC=CC=C32)C1	REAL300010613458	0	50	0.0	-48.74	380.91	11.72	-37.02
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(Cl)=CC3=CC=CC=C32)C1	REAL300010613458	1	50	0.0	-47.74	378.31	11.88	-35.86
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC23CCOC3)C1	REAL300010613459	0	49	0.0	-54.96	350.54	7.50	-47.46
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC23CCOC3)C1	REAL300010613459	1	49	0.0	-46.95	348.74	7.38	-39.57
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC[C@@H]2C[C@H]2C2CC2)C1	REAL300010613460	0	51	0.0	-47.50	363.26	10.40	-37.10
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC[C@@H]2C[C@H]2C2CC2)C1	REAL300010613460	1	51	0.0	-48.30	364.62	10.76	-37.54
CC(COCC1=CC=CC=C1)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613461	0	57	0.0	-50.05	417.11	10.61	-39.44
CC(COCC1=CC=CC=C1)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613461	1	57	0.0	-48.72	410.14	10.37	-38.35
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC3(CCC3)CO2)C1	REAL300010613462	0	55	0.0	-48.83	380.17	9.22	-39.61
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC3(CCC3)CO2)C1	REAL300010613462	1	55	0.0	-43.90	381.48	9.17	-34.73
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCSC(F)(F)F)C1	REAL300010613463	0	41	0.0	-56.50	326.27	7.81	-48.69
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCSC(F)(F)F)C1	REAL300010613463	1	41	0.0	-52.90	328.11	7.86	-45.04
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2CCCCC2)C1	REAL300010613464	0	54	0.0	-48.16	379.02	8.83	-39.33
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2CCCCC2)C1	REAL300010613464	1	54	0.0	-47.08	372.31	9.22	-37.86
CC1=NC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613465	0	43	0.0	-47.29	330.47	7.01	-40.28
CC1=NC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613465	1	43	0.0	-47.99	323.66	6.80	-41.19
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC(C(F)(F)F)O2)C1	REAL300010613466	0	48	0.0	-53.14	353.21	7.80	-45.34
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC(C(F)(F)F)O2)C1	REAL300010613466	1	48	0.0	-53.14	354.75	7.78	-45.36
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CN=C2[N+](=O)[O-])C1	REAL300010613467	0	45	0.0	-64.74	337.45	8.89	-55.85
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CN=C2[N+](=O)[O-])C1	REAL300010613467	1	45	0.0	-68.64	337.33	8.98	-59.66
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@H]2[C@H](C3=CC=CC=C3)C2(F)F)C1	REAL300010613468	0	51	0.0	-56.47	383.19	11.29	-45.18
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@H]2[C@H](C3=CC=CC=C3)C2(F)F)C1	REAL300010613468	1	51	0.0	-50.52	382.83	11.24	-39.28
CC(C)CC1=CC=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613469	0	56	0.0	-47.54	393.24	11.53	-36.01
CC(C)CC1=CC=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613469	1	56	0.0	-45.24	389.90	11.38	-33.86
CCC1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C2=CC=CC=C2C=C1	REAL300010613470	0	56	0.0	-46.91	392.70	12.20	-34.71
CCC1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C2=CC=CC=C2C=C1	REAL300010613470	1	56	0.0	-43.91	393.92	12.20	-31.71
CC1=CC=C(F)C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1F	REAL300010613471	0	47	0.0	-44.10	346.84	9.51	-34.59
CC1=CC=C(F)C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1F	REAL300010613471	1	47	0.0	-43.21	346.09	9.41	-33.80
CCSC1=CC=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613472	0	51	0.0	-47.32	377.24	10.78	-36.54
CCSC1=CC=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613472	1	51	0.0	-45.92	380.51	10.82	-35.10
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=NS2)C1	REAL300010613473	0	43	0.0	-59.58	327.92	7.61	-51.97
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=NS2)C1	REAL300010613473	1	43	0.0	-56.87	328.55	7.61	-49.26
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3CCC2CC3)C1	REAL300010613474	0	54	0.0	-46.84	354.21	9.88	-36.96
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3CCC2CC3)C1	REAL300010613474	1	54	0.0	-45.60	359.21	10.04	-35.56
CN1N=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1C(F)(F)F	REAL300010613475	1	47	0.0	-45.95	365.68	7.59	-38.36
CN1N=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1C(F)(F)F	REAL300010613475	1	47	0.0	-51.01	360.37	7.48	-43.53
COCC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C(C)C	REAL300010613476	0	53	0.0	-44.63	364.10	7.52	-37.11
COCC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C(C)C	REAL300010613476	1	53	0.0	-46.91	365.58	7.53	-39.38
CCOCCOCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613477	0	51	0.0	-48.82	365.89	6.74	-42.08
CCOCCOCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613477	1	51	0.0	-47.02	372.33	6.41	-40.61
CN1N=C(C(F)(F)F)C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613478	0	47	0.0	-58.57	361.62	7.42	-51.15
CN1N=C(C(F)(F)F)C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613478	1	47	0.0	-59.46	353.66	7.08	-52.38
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(C(F)(F)F)=C2)C1	REAL300010613479	0	47	0.0	-49.45	360.77	9.98	-39.47
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(C(F)(F)F)=C2)C1	REAL300010613479	1	47	0.0	-48.69	356.38	10.13	-38.56
CN1N=C(C(F)(F)F)C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613480	0	47	0.0	-58.57	361.62	7.42	-51.15
CN1N=C(C(F)(F)F)C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613480	1	47	0.0	-59.46	353.66	7.08	-52.38
CCC1=NC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613481	0	46	0.0	-54.76	340.11	5.34	-49.42
CCC1=NC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613481	1	46	0.0	-47.35	343.84	5.41	-41.94
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(N3CCOCC3)C=C2)C1	REAL300010613482	0	57	0.0	-46.98	404.49	7.79	-39.19
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(N3CCOCC3)C=C2)C1	REAL300010613482	1	57	0.0	-48.99	404.71	7.75	-41.24
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3COCC3O2)C1	REAL300010613483	0	50	0.0	-51.85	349.21	5.93	-45.92
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3COCC3O2)C1	REAL300010613483	1	50	0.0	-45.63	349.88	5.88	-39.75
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC(C3CC3)O2)C1	REAL300010613484	0	52	0.0	-44.59	361.22	8.98	-35.61
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC(C3CC3)O2)C1	REAL300010613484	1	52	0.0	-44.52	368.52	9.09	-35.43
CC1=CC(C)=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613485	0	49	0.0	-41.83	356.21	8.60	-33.23
CC1=CC(C)=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613485	1	49	0.0	-49.36	359.94	8.56	-40.80
CCOC1=CC=CC=C1OCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613486	0	55	0.0	-51.70	398.05	9.81	-41.89
CCOC1=CC=CC=C1OCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613486	1	55	0.0	-48.73	399.79	9.44	-39.29
COCC(COC)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613487	0	48	0.0	-40.62	337.34	6.31	-34.31
COCC(COC)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613487	1	48	0.0	-49.17	342.14	6.16	-43.01
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@@H](O)CCOCC2=CC=CC=C2)C1	REAL300010613488	0	58	0.0	-51.90	429.12	7.66	-44.24
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@@H](O)CCOCC2=CC=CC=C2)C1	REAL300010613488	1	58	0.0	-53.23	427.56	7.37	-45.86
CC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1Br	REAL300010613489	0	47	0.0	-41.62	355.62	10.38	-31.24
CC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1Br	REAL300010613489	1	47	0.0	-47.85	357.96	10.15	-37.70
CC1=CC(Cl)=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613490	0	47	0.0	-48.73	352.45	10.33	-38.40
CC1=CC(Cl)=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613490	1	47	0.0	-48.56	354.78	10.23	-38.33
CC(C)C1=CC=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613491	0	53	0.0	-40.19	373.84	10.78	-29.41
CC(C)C1=CC=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613491	1	53	0.0	-46.96	376.30	10.83	-36.13
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2CCOC2)C1	REAL300010613492	0	49	0.0	-53.73	348.83	5.50	-48.23
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2CCOC2)C1	REAL300010613492	1	49	0.0	-51.74	351.62	5.93	-45.81
CC1=C(C(C)(C)C)SC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613493	0	55	0.0	-43.70	395.65	9.27	-34.43
CC1=C(C(C)(C)C)SC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613493	1	55	0.0	-46.73	399.06	9.04	-37.69
CC(C)(C)C1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CO1	REAL300010613494	0	52	0.0	-53.13	383.59	6.28	-46.85
CC(C)(C)C1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CO1	REAL300010613494	1	52	0.0	-44.77	376.46	6.14	-38.63
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2C3CC4CC(C3)CC2C4)C1	REAL300010613495	0	61	0.0	-48.53	392.75	11.25	-37.28
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2C3CC4CC(C3)CC2C4)C1	REAL300010613495	1	61	0.0	-49.53	398.45	11.45	-38.08
CCC1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=NO1	REAL300010613496	0	49	0.0	-53.04	351.03	8.34	-44.70
CCC1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=NO1	REAL300010613496	1	49	0.0	-53.69	358.32	8.48	-45.21
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NOC3=C2COCC3)C1	REAL300010613497	0	48	0.0	-46.68	344.26	6.39	-40.29
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NOC3=C2COCC3)C1	REAL300010613497	1	48	0.0	-45.90	345.88	6.70	-39.20
CC(C)OCC1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613498	0	52	0.0	-49.72	386.40	5.51	-44.21
CC(C)OCC1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613498	1	52	0.0	-54.17	385.06	5.15	-49.02
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC3(CC3)CC2)C1	REAL300010613499	0	54	0.0	-46.60	374.48	10.61	-35.99
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC3(CC3)CC2)C1	REAL300010613499	1	54	0.0	-48.06	375.40	10.64	-37.42
CN1N=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1C(F)F	REAL300010613500	0	46	0.0	-46.51	348.80	6.12	-40.39
CN1N=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1C(F)F	REAL300010613500	1	46	0.0	-48.00	345.93	6.09	-41.91
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC=CC2=CC=C(Br)C=C2)C1	REAL300010613501	0	48	0.0	-50.71	375.29	10.97	-39.74
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC=CC2=CC=C(Br)C=C2)C1	REAL300010613501	1	48	0.0	-51.52	376.90	11.00	-40.52
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=NN2C2CCCC2)C1	REAL300010613502	0	54	0.0	-48.43	387.96	9.50	-38.93
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=NN2C2CCCC2)C1	REAL300010613502	1	54	0.0	-54.28	387.97	9.50	-44.78
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCSC2=CC=C(F)C=C2F)C1	REAL300010613503	0	48	0.0	-60.17	372.28	10.30	-49.87
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCSC2=CC=C(F)C=C2F)C1	REAL300010613503	1	48	0.0	-58.27	372.51	10.56	-47.71
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2COC3=CC=CC=C32)C1	REAL300010613504	0	49	0.0	-49.55	353.54	8.90	-40.65
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2COC3=CC=CC=C32)C1	REAL300010613504	1	49	0.0	-49.60	354.35	8.82	-40.78
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOC2CCC2)C1	REAL300010613505	0	51	0.0	-45.77	366.78	8.18	-37.59
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOC2CCC2)C1	REAL300010613505	1	51	0.0	-49.63	364.33	8.42	-41.21
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=CC=C2Br)C1	REAL300010613506	0	47	0.0	-40.72	361.28	10.25	-30.47
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=CC=C2Br)C1	REAL300010613506	1	47	0.0	-52.54	359.70	10.27	-42.27
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=NN2CC(F)F)C1	REAL300010613507	0	47	0.0	-50.87	351.60	7.49	-43.38
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=NN2CC(F)F)C1	REAL300010613507	1	47	0.0	-51.89	355.34	7.87	-44.02
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCN2C=NC=N2)C1	REAL300010613508	0	46	0.0	-59.25	338.45	9.14	-50.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCN2C=NC=N2)C1	REAL300010613508	1	46	0.0	-56.37	338.79	9.40	-46.97
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(N3C=CC=N3)N=C2)C1	REAL300010613509	0	50	0.0	-56.13	377.48	9.52	-46.61
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(N3C=CC=N3)N=C2)C1	REAL300010613509	1	50	0.0	-54.79	378.36	9.45	-45.34
CC1=C(C)NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613510	0	47	0.0	-43.24	344.56	6.77	-36.47
CC1=C(C)NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613510	1	47	0.0	-45.97	344.25	6.82	-39.15
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=C(F)C=C2)C1	REAL300010613511	0	47	0.0	-55.43	346.65	9.73	-45.70
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=C(F)C=C2)C1	REAL300010613511	1	47	0.0	-51.49	350.40	9.87	-41.62
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCCCCCCCC2CC2)C1	REAL300010613512	0	65	0.0	-46.65	460.15	13.60	-33.05
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCCCCCCCC2CC2)C1	REAL300010613512	1	65	0.0	-46.83	467.01	13.81	-33.02
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCCCC2CC2)C1	REAL300010613513	0	53	0.0	-47.14	374.15	10.47	-36.67
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCCCC2CC2)C1	REAL300010613513	1	53	0.0	-47.19	381.02	10.69	-36.50
CC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1Cl	REAL300010613514	0	47	0.0	-52.79	354.38	10.03	-42.76
CC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1Cl	REAL300010613514	1	47	0.0	-50.20	357.10	10.06	-40.14
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CN=CC(F)=C2)C1	REAL300010613515	0	46	0.0	-61.50	344.38	8.08	-53.42
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CN=CC(F)=C2)C1	REAL300010613515	1	46	0.0	-56.69	340.54	8.25	-48.44
CC1=NC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613516	0	45	0.0	-51.72	334.54	6.96	-44.76
CC1=NC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613516	1	45	0.0	-51.87	333.79	6.91	-44.96
CC(C)(C)OCC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613517	0	56	0.0	-42.56	414.82	8.05	-34.51
CC(C)(C)OCC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613517	1	56	0.0	-49.88	419.23	8.04	-41.84
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=C3OCCC3=C2)C1	REAL300010613518	0	52	0.0	-59.61	379.01	9.64	-49.97
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=C3OCCC3=C2)C1	REAL300010613518	1	52	0.0	-54.71	379.63	9.64	-45.07
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(C(F)(F)F)=N2)C1	REAL300010613519	0	46	0.0	-45.14	358.65	8.31	-36.83
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(C(F)(F)F)=N2)C1	REAL300010613519	1	46	0.0	-46.01	358.54	8.21	-37.80
CC(C1=CC=CC(OC(F)(F)F)=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613520	0	51	0.0	-48.49	380.93	9.36	-39.13
CC(C1=CC=CC(OC(F)(F)F)=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613520	1	51	0.0	-48.97	383.81	9.41	-39.56
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC3(CCCCCC3)O2)C1	REAL300010613521	0	61	0.0	-49.70	405.42	10.63	-39.07
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC3(CCCCCC3)O2)C1	REAL300010613521	1	61	0.0	-49.42	409.48	10.67	-38.75
CN1C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CCS1(=O)=O	REAL300010613522	0	49	0.0	-60.83	360.73	3.92	-56.91
CN1C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CCS1(=O)=O	REAL300010613522	1	49	0.0	-69.20	356.33	3.82	-65.38
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCC3(CCC3)O2)C1	REAL300010613523	0	55	0.0	-44.48	382.36	9.14	-35.34
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCC3(CCC3)O2)C1	REAL300010613523	1	55	0.0	-48.51	380.61	9.35	-39.16
CC1=CN(C)N=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613524	0	47	0.0	-43.04	341.53	7.11	-35.93
CC1=CN(C)N=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613524	1	47	0.0	-43.37	341.43	7.18	-36.19
CCC(C1=CC=C(C(F)(F)F)C=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613525	0	53	0.0	-49.30	395.89	11.22	-38.08
CCC(C1=CC=C(C(F)(F)F)C=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613525	1	53	0.0	-53.76	392.50	11.17	-42.59
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCC(C(F)(F)F)O2)C1	REAL300010613526	0	51	0.0	-49.50	373.28	8.29	-41.21
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCC(C(F)(F)F)O2)C1	REAL300010613526	1	51	0.0	-46.89	374.89	8.57	-38.32
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2CCSCC2)C1	REAL300010613527	0	52	0.0	-53.31	374.78	8.35	-44.96
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2CCSCC2)C1	REAL300010613527	1	52	0.0	-50.91	372.05	8.91	-42.00
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(C(F)(F)F)=N2)C1	REAL300010613528	0	46	0.0	-45.14	358.65	8.31	-36.83
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(C(F)(F)F)=N2)C1	REAL300010613528	1	46	0.0	-46.01	358.54	8.21	-37.80
COC1=CC(C)=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613529	0	49	0.0	-42.33	362.46	5.46	-36.87
COC1=CC(C)=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613529	1	49	0.0	-44.39	361.20	5.11	-39.28
CC1=CN=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613530	0	46	0.0	-50.54	339.22	7.79	-42.75
CC1=CN=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613530	1	46	0.0	-51.21	332.44	7.64	-43.57
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC=CCC2)C1	REAL300010613531	0	51	0.0	-44.46	347.57	9.77	-34.69
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC=CCC2)C1	REAL300010613531	1	51	0.0	-46.29	348.31	9.77	-36.52
CC1=CC=C(N2N=NN=C2C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613532	0	52	0.0	-50.63	384.76	9.14	-41.49
CC1=CC=C(N2N=NN=C2C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1	REAL300010613532	1	52	0.0	-51.89	387.92	8.79	-43.10
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1C	REAL300010613533	0	50	0.0	-48.90	357.99	10.15	-38.75
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1C	REAL300010613533	1	50	0.0	-46.50	360.75	10.19	-36.31
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(Br)=CC=C2F)C1	REAL300010613534	0	44	0.0	-48.81	341.93	9.45	-39.36
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(Br)=CC=C2F)C1	REAL300010613534	1	44	0.0	-44.07	350.50	9.77	-34.30
CCN1N=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613535	0	47	0.0	-49.71	347.23	7.54	-42.17
CCN1N=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613535	1	47	0.0	-49.87	344.91	7.46	-42.41
CCOC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1F	REAL300010613536	0	51	0.0	-54.51	380.53	9.31	-45.20
CCOC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1F	REAL300010613536	1	51	0.0	-54.92	375.69	9.12	-45.80
CCOC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=N1	REAL300010613537	0	50	0.0	-49.28	372.18	6.68	-42.60
CCOC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=N1	REAL300010613537	1	50	0.0	-55.52	367.45	6.49	-49.03
C[C@@H]1C[C@H](C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C[C@H](C)O1	REAL300010613538	0	54	0.0	-51.60	373.62	8.42	-43.18
C[C@@H]1C[C@H](C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C[C@H](C)O1	REAL300010613538	1	54	0.0	-49.47	370.56	8.29	-41.18
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)COC2=CC=CC(Cl)=C2)C1	REAL300010613539	0	52	0.0	-56.81	399.49	7.09	-49.72
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)COC2=CC=CC(Cl)=C2)C1	REAL300010613539	1	52	0.0	-55.96	394.80	7.10	-48.86
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2CCS(=O)(=O)CC2)C1	REAL300010613540	0	54	0.0	-65.48	393.53	4.69	-60.79
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2CCS(=O)(=O)CC2)C1	REAL300010613540	1	54	0.0	-63.51	390.70	5.24	-58.27
CC1=CC=C(C(C)[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1C	REAL300010613541	0	53	0.0	-45.06	373.29	10.78	-34.28
CC1=CC=C(C(C)[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1C	REAL300010613541	1	53	0.0	-42.79	370.87	10.67	-32.12
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C3COCCC3=C2)C1	REAL300010613542	0	52	0.0	-51.00	373.16	9.01	-41.99
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C3COCCC3=C2)C1	REAL300010613542	1	52	0.0	-49.18	372.95	9.25	-39.93
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOCC(F)F)C1	REAL300010613543	0	44	0.0	-48.51	329.87	6.51	-42.00
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOCC(F)F)C1	REAL300010613543	1	44	0.0	-51.69	323.43	6.85	-44.84
CC1=NC=CN=C1C(C)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613544	0	48	0.0	-45.37	343.59	6.56	-38.81
CC1=NC=CN=C1C(C)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613544	1	48	0.0	-45.21	348.09	6.40	-38.81
CCOCC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613545	0	50	0.0	-42.94	380.63	6.90	-36.04
CCOCC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CS1	REAL300010613545	1	50	0.0	-50.23	384.93	6.89	-43.34
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCN2C=NC=N2)C1	REAL300010613546	0	46	0.0	-59.25	338.45	9.14	-50.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCN2C=NC=N2)C1	REAL300010613546	1	46	0.0	-56.37	338.79	9.40	-46.97
CC(C1=NC=CS1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613547	0	43	0.0	-43.44	322.59	6.65	-36.79
CC(C1=NC=CS1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613547	1	43	0.0	-49.67	326.40	6.74	-42.93
CCC1=CC=C([N+](=O)[O-])C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613548	0	52	0.0	-51.05	381.43	10.93	-40.12
CCC1=CC=C([N+](=O)[O-])C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613548	1	52	0.0	-55.96	384.20	10.97	-44.99
CSC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1Cl	REAL300010613549	0	48	0.0	-52.72	378.16	10.49	-42.23
CSC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1Cl	REAL300010613549	1	48	0.0	-53.38	373.32	10.30	-43.08
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2OCC3CCOC32)C1	REAL300010613550	0	50	0.0	-50.05	345.13	6.09	-43.96
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2OCC3CCOC32)C1	REAL300010613550	1	50	0.0	-43.27	352.14	5.74	-37.53
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@@H]2C[C@H]2C2=CC=CC=C2)C1	REAL300010613551	0	51	0.0	-48.55	372.84	11.16	-37.39
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@@H]2C[C@H]2C2=CC=CC=C2)C1	REAL300010613551	1	51	0.0	-48.29	372.24	11.13	-37.16
CC(C)CC1=CC=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613552	0	56	0.0	-47.54	393.24	11.53	-36.01
CC(C)CC1=CC=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613552	1	56	0.0	-45.24	389.90	11.38	-33.86
CC1=C(CCC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SC=N1	REAL300010613553	0	49	0.0	-54.29	367.02	8.52	-45.77
CC1=C(CCC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SC=N1	REAL300010613553	1	49	0.0	-55.87	366.67	8.25	-47.62
CCC1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613554	0	46	0.0	-48.78	336.57	8.10	-40.68
CCC1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613554	1	46	0.0	-55.35	341.17	7.97	-47.38
CC1=CC=C([N+](=O)[O-])C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613555	0	49	0.0	-55.57	362.10	10.42	-45.15
CC1=CC=C([N+](=O)[O-])C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613555	1	49	0.0	-52.78	366.38	10.33	-42.45
CC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC(=O)N1	REAL300010613556	0	46	0.0	-51.53	344.31	5.72	-45.81
CC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC(=O)N1	REAL300010613556	1	46	0.0	-53.60	341.68	6.05	-47.55
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CSC(COCC(F)F)=N2)C1	REAL300010613557	0	50	0.0	-53.47	398.05	7.20	-46.27
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CSC(COCC(F)F)=N2)C1	REAL300010613557	1	50	0.0	-46.50	393.64	7.22	-39.28
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC3=C(CCCC3)N2)C1	REAL300010613558	0	51	0.0	-45.78	366.12	8.04	-37.74
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC3=C(CCCC3)N2)C1	REAL300010613558	1	51	0.0	-44.38	361.98	8.16	-36.22
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3COCCC3O2)C1	REAL300010613559	0	53	0.0	-51.18	368.99	6.81	-44.37
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3COCCC3O2)C1	REAL300010613559	1	53	0.0	-45.52	368.87	6.75	-38.77
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@@H]2C[C@H]3COC[C@H]3O2)C1	REAL300010613560	0	50	0.0	-49.84	351.93	5.80	-44.04
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@@H]2C[C@H]3COC[C@H]3O2)C1	REAL300010613560	1	50	0.0	-47.20	349.72	5.91	-41.29
COC(C)(C)C1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613561	0	52	0.0	-49.79	377.76	4.76	-45.03
COC(C)(C)C1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613561	1	52	0.0	-54.25	382.56	4.59	-49.66
CC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)CC(F)(F)F	REAL300010613562	0	46	0.0	-52.24	336.63	8.47	-43.77
CC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)CC(F)(F)F	REAL300010613562	1	46	0.0	-51.83	329.66	8.26	-43.57
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3(CO2)CCCCC3)C1	REAL300010613563	0	58	0.0	-44.72	395.38	9.26	-35.46
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3(CO2)CCCCC3)C1	REAL300010613563	1	58	0.0	-47.23	394.76	9.20	-38.03
CC(C)(CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C(F)(F)F	REAL300010613564	0	49	0.0	-50.68	349.61	8.87	-41.81
CC(C)(CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C(F)(F)F	REAL300010613564	1	49	0.0	-52.28	350.86	8.89	-43.39
CC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1[N+](=O)[O-]	REAL300010613565	0	49	0.0	-59.95	369.78	10.60	-49.35
CC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1[N+](=O)[O-]	REAL300010613565	1	49	0.0	-54.61	363.48	10.42	-44.19
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCSC2CCCCC2)C1	REAL300010613566	0	54	0.0	-44.99	388.83	10.68	-34.31
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCSC2CCCCC2)C1	REAL300010613566	1	54	0.0	-48.24	384.05	10.83	-37.41
CC1(C)CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CCO1	REAL300010613567	0	54	0.0	-49.51	370.03	8.15	-41.36
CC1(C)CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CCO1	REAL300010613567	1	54	0.0	-49.64	362.90	7.90	-41.74
CC1CC(C)CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613568	0	56	0.0	-47.11	378.78	10.37	-36.74
CC1CC(C)CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613568	1	56	0.0	-46.81	377.76	10.32	-36.49
CC1=CC=CC=C1CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613569	0	50	0.0	-52.22	357.84	10.27	-41.95
CC1=CC=CC=C1CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613569	1	50	0.0	-48.78	353.32	10.07	-38.71
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCC2C(F)(F)F)C1	REAL300010613570	0	50	0.0	-52.60	345.44	8.88	-43.72
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCC2C(F)(F)F)C1	REAL300010613570	1	50	0.0	-51.81	363.59	9.65	-42.16
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC(F)(F)CO2)C1	REAL300010613571	0	48	0.0	-57.20	346.27	7.68	-49.52
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC(F)(F)CO2)C1	REAL300010613571	1	48	0.0	-48.52	349.86	7.43	-41.09
COC(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CCCOC1	REAL300010613572	0	55	0.0	-51.71	378.14	6.68	-45.03
COC(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C1CCCOC1	REAL300010613572	1	55	0.0	-42.87	379.27	6.80	-36.07
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCSC2CCOC2)C1	REAL300010613573	0	49	0.0	-51.52	358.74	7.34	-44.18
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCSC2CCOC2)C1	REAL300010613573	1	49	0.0	-53.01	364.02	7.54	-45.47
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCSC2CCOCC2)C1	REAL300010613574	0	52	0.0	-50.72	376.12	8.12	-42.60
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCSC2CCOCC2)C1	REAL300010613574	1	52	0.0	-50.75	375.24	8.41	-42.34
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCC23CCOCC3)C1	REAL300010613575	0	58	0.0	-52.20	385.17	8.73	-43.47
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCC23CCOCC3)C1	REAL300010613575	1	58	0.0	-48.93	381.30	8.47	-40.46
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC3=NC=CC=C3C=C2)C1	REAL300010613576	0	49	0.0	-53.65	362.57	9.33	-44.32
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC3=NC=CC=C3C=C2)C1	REAL300010613576	1	49	0.0	-52.56	363.78	9.37	-43.19
CCN1C=C(Br)C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613577	1	47	0.0	-40.82	367.06	8.13	-32.69
CCN1C=C(Br)C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613577	1	47	0.0	-45.32	368.81	8.23	-37.09
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(Br)=CS2)C1	REAL300010613578	0	41	0.0	-48.15	334.22	8.80	-39.35
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(Br)=CS2)C1	REAL300010613578	1	41	0.0	-45.79	329.80	8.91	-36.88
COC1=CC=CC=C1OCC(O)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613579	0	56	0.0	-57.05	412.00	6.49	-50.56
COC1=CC=CC=C1OCC(O)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613579	1	56	0.0	-52.98	410.22	6.58	-46.40
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCS(=O)(=O)C2)C1	REAL300010613580	0	47	0.0	-65.08	346.41	4.76	-60.32
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCS(=O)(=O)C2)C1	REAL300010613580	1	47	0.0	-67.00	343.26	4.89	-62.11
CC(C)(C)C1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613581	0	52	0.0	-48.40	375.42	9.21	-39.19
CC(C)(C)C1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613581	1	52	0.0	-53.54	381.23	9.17	-44.37
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN=C3CCCN23)C1	REAL300010613582	0	47	0.0	-48.94	344.18	8.47	-40.47
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN=C3CCCN23)C1	REAL300010613582	1	47	0.0	-59.72	341.36	8.39	-51.33
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCC3(CCOC3)O2)C1	REAL300010613583	0	56	0.0	-49.52	380.98	6.88	-42.64
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCC3(CCOC3)O2)C1	REAL300010613583	1	56	0.0	-51.86	385.77	7.30	-44.56
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CN3C=CC=C(F)C3=N2)C1	REAL300010613584	0	47	0.0	-58.50	356.64	9.69	-48.81
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CN3C=CC=C(F)C3=N2)C1	REAL300010613584	1	47	0.0	-47.92	351.84	9.71	-38.21
CC(C)(C)C1=CN=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613585	0	55	0.0	-50.23	394.33	9.43	-40.80
CC(C)(C)C1=CN=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613585	1	55	0.0	-51.16	393.23	9.47	-41.69
CC(C)(C)C1=CN=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613586	0	55	0.0	-50.23	394.33	9.43	-40.80
CC(C)(C)C1=CN=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613586	1	55	0.0	-51.16	393.23	9.47	-41.69
CC(C1=NC=CS1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613587	0	43	0.0	-43.44	322.59	6.65	-36.79
CC(C1=NC=CS1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613587	1	43	0.0	-49.67	326.40	6.74	-42.93
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOC2=CC=C3OCOC3=C2)C1	REAL300010613588	0	51	0.0	-55.05	374.76	7.29	-47.76
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOC2=CC=C3OCOC3=C2)C1	REAL300010613588	1	51	0.0	-57.56	376.61	7.55	-50.01
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN(CCF)C=C2)C1	REAL300010613589	0	47	0.0	-51.67	353.67	7.73	-43.94
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN(CCF)C=C2)C1	REAL300010613589	1	47	0.0	-43.98	354.13	7.72	-36.26
CCC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC(=O)N1	REAL300010613590	0	49	0.0	-50.94	364.30	6.72	-44.22
CCC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC(=O)N1	REAL300010613590	1	49	0.0	-55.12	360.12	6.97	-48.15
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)C2=CSC=C2)C1	REAL300010613591	0	45	0.0	-48.16	341.12	5.69	-42.47
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)C2=CSC=C2)C1	REAL300010613591	1	45	0.0	-48.92	338.88	5.92	-43.00
CCC1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613592	0	46	0.0	-48.78	336.57	8.10	-40.68
CCC1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613592	1	46	0.0	-55.35	341.17	7.97	-47.38
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=CC=C2CO)C1	REAL300010613593	0	51	0.0	-53.60	367.00	7.03	-46.57
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=CC=C2CO)C1	REAL300010613593	1	51	0.0	-50.53	370.19	7.08	-43.45
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCN2C=NN=N2)C1	REAL300010613594	0	45	0.0	-62.43	334.93	6.94	-55.49
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCN2C=NN=N2)C1	REAL300010613594	1	45	0.0	-67.56	331.99	6.89	-60.67
COC1=CC(C)=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613595	0	50	0.0	-51.08	363.33	6.49	-44.59
COC1=CC(C)=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613595	1	50	0.0	-50.14	362.41	6.52	-43.62
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCOCC2=CC=CC=C2)C1	REAL300010613596	0	54	0.0	-52.86	396.73	9.79	-43.07
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCOCC2=CC=CC=C2)C1	REAL300010613596	1	54	0.0	-52.18	396.52	9.80	-42.38
CCCC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613597	0	52	0.0	-42.29	376.95	9.51	-32.78
CCCC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613597	1	52	0.0	-49.65	381.23	9.57	-40.08
CC1(C)CCOC1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613598	0	51	0.0	-45.05	347.67	7.65	-37.40
CC1(C)CCOC1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613598	1	51	0.0	-42.18	350.41	7.50	-34.68
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC3(CCOC3)O2)C1	REAL300010613599	0	53	0.0	-53.21	370.71	6.71	-46.50
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC3(CCOC3)O2)C1	REAL300010613599	1	53	0.0	-50.68	371.76	6.69	-43.99
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3(CCCC3)CO2)C1	REAL300010613600	0	55	0.0	-43.98	372.34	8.77	-35.21
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3(CCCC3)CO2)C1	REAL300010613600	1	55	0.0	-44.54	378.26	8.90	-35.64
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC3=C(CCCCC3)S2)C1	REAL300010613601	0	53	0.0	-46.79	388.21	9.28	-37.51
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC3=C(CCCCC3)S2)C1	REAL300010613601	1	53	0.0	-45.35	386.53	9.32	-36.03
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300010613602	0	58	0.0	-54.36	421.89	10.12	-44.24
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300010613602	1	58	0.0	-56.34	421.37	10.41	-45.93
CC1(C)C2CCC1(C[N@@H+]1CCC(C(=O)[O-])(C3CCOCC3)C1)CC2	REAL300010613603	0	57	0.0	-47.83	374.04	10.12	-37.71
CC1(C)C2CCC1(C[N@H+]1CCC(C(=O)[O-])(C3CCOCC3)C1)CC2	REAL300010613603	1	57	0.0	-47.96	372.44	10.12	-37.84
CC(CC(F)F)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613604	0	46	0.0	-49.55	328.51	8.27	-41.28
CC(CC(F)F)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613604	1	46	0.0	-51.59	330.47	8.32	-43.27
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(F)=C1	REAL300010613605	0	47	0.0	-41.81	350.66	9.82	-31.99
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(F)=C1	REAL300010613605	1	47	0.0	-42.75	336.22	9.27	-33.48
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCC(C3CC3)O2)C1	REAL300010613606	0	55	0.0	-45.07	387.26	9.74	-35.33
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCC(C3CC3)O2)C1	REAL300010613606	1	55	0.0	-49.44	379.52	9.21	-40.23
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCC(F)C2)C1	REAL300010613607	0	50	0.0	-47.45	341.82	9.18	-38.27
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCC(F)C2)C1	REAL300010613607	1	50	0.0	-46.32	346.94	9.36	-36.96
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3(CO2)CCOCC3)C1	REAL300010613608	0	56	0.0	-45.56	387.34	6.83	-38.73
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3(CO2)CCOCC3)C1	REAL300010613608	1	56	0.0	-52.22	386.91	6.82	-45.40
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN=C(C3CC3)N2C2=CC=CC=C2)C1	REAL300010613609	0	57	0.0	-45.26	430.70	12.64	-32.62
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN=C(C3CC3)N2C2=CC=CC=C2)C1	REAL300010613609	1	57	0.0	-46.37	424.71	12.72	-33.65
CN1N=CC=C1C(O)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613610	0	48	0.0	-57.37	349.47	4.18	-53.19
CN1N=CC=C1C(O)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613610	1	48	0.0	-51.53	349.86	4.40	-47.13
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC3=C(CCCC3)S2)C1	REAL300010613611	0	50	0.0	-47.10	370.83	8.73	-38.37
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC3=C(CCCC3)S2)C1	REAL300010613611	1	50	0.0	-46.74	373.20	8.86	-37.88
CCN1N=CC(Br)=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613612	0	47	0.0	-43.68	358.33	7.94	-35.74
CCN1N=CC(Br)=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613612	1	47	0.0	-51.20	358.24	7.75	-43.45
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C3CCOCC3=C2)C1	REAL300010613613	0	52	0.0	-49.35	375.88	9.06	-40.29
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C3CCOCC3=C2)C1	REAL300010613613	1	52	0.0	-49.57	372.94	9.24	-40.33
CC1CCC2=C(C1)SC(C[N@@H+]1CCC(C(=O)[O-])(C3CCOCC3)C1)=N2	REAL300010613614	0	53	0.0	-46.63	393.94	9.46	-37.17
CC1CCC2=C(C1)SC(C[N@H+]1CCC(C(=O)[O-])(C3CCOCC3)C1)=N2	REAL300010613614	1	53	0.0	-44.91	389.15	9.28	-35.63
CC1(C)CCC2=C(C1)SC(C[N@@H+]1CCC(C(=O)[O-])(C3CCOCC3)C1)=N2	REAL300010613615	0	56	0.0	-45.23	404.87	9.68	-35.55
CC1(C)CCC2=C(C1)SC(C[N@H+]1CCC(C(=O)[O-])(C3CCOCC3)C1)=N2	REAL300010613615	1	56	0.0	-46.76	406.52	9.65	-37.11
CCCN1C=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613616	0	50	0.0	-42.43	369.04	8.35	-34.08
CCCN1C=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613616	1	50	0.0	-49.82	368.58	8.35	-41.47
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(C3CC3)=C2)C1	REAL300010613617	0	51	0.0	-48.91	367.34	10.92	-37.99
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(C3CC3)=C2)C1	REAL300010613617	1	51	0.0	-48.71	372.09	11.06	-37.65
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(C3CC3)=C2)C1	REAL300010613618	0	51	0.0	-48.91	367.34	10.92	-37.99
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(C3CC3)=C2)C1	REAL300010613618	1	51	0.0	-48.71	372.09	11.06	-37.65
CC(C)(C)C1=NC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613619	0	54	0.0	-52.87	392.73	8.85	-44.02
CC(C)(C)C1=NC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613619	1	54	0.0	-51.27	393.94	8.88	-42.39
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CN=C(C3CC3)N=C2)C1	REAL300010613620	0	49	0.0	-52.25	364.24	8.59	-43.66
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CN=C(C3CC3)N=C2)C1	REAL300010613620	1	49	0.0	-53.48	363.11	8.55	-44.93
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=CC(Cl)=C2)C1	REAL300010613621	0	47	0.0	-51.82	354.72	10.11	-41.71
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=CC(Cl)=C2)C1	REAL300010613621	1	47	0.0	-53.83	359.20	10.30	-43.53
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCCCO2)C1	REAL300010613622	0	51	0.0	-43.74	348.77	8.10	-35.64
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCCCO2)C1	REAL300010613622	1	51	0.0	-48.53	349.60	7.66	-40.87
CC1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C(F)(F)F)=CO1	REAL300010613623	0	47	0.0	-52.59	357.00	8.68	-43.91
CC1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C(F)(F)F)=CO1	REAL300010613623	1	47	0.0	-50.54	355.89	8.58	-41.96
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC(F)(F)CC2)C1	REAL300010613624	0	50	0.0	-53.33	350.85	9.65	-43.68
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC(F)(F)CC2)C1	REAL300010613624	1	50	0.0	-51.78	349.53	9.63	-42.15
COC1=CC=C(F)C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613625	0	48	0.0	-43.49	358.69	8.44	-35.05
COC1=CC=C(F)C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613625	1	48	0.0	-43.59	346.11	7.87	-35.72
CC1=NOC(C(C)C)=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613626	0	52	0.0	-53.28	374.35	8.93	-44.35
CC1=NOC(C(C)C)=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613626	1	52	0.0	-51.58	372.49	8.86	-42.72
CC1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N(C)N=C1	REAL300010613627	0	47	0.0	-52.51	339.66	6.92	-45.59
CC1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N(C)N=C1	REAL300010613627	1	47	0.0	-50.53	338.33	6.97	-43.56
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CSC(C3=CC=CC=C3)=N2)C1	REAL300010613628	0	50	0.0	-44.35	387.57	9.91	-34.44
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CSC(C3=CC=CC=C3)=N2)C1	REAL300010613628	1	50	0.0	-43.43	383.20	9.96	-33.47
CC(C)(C)O[C@H]1C[C@@H](C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613629	0	57	0.0	-49.41	398.41	9.39	-40.02
CC(C)(C)O[C@H]1C[C@@H](C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613629	1	57	0.0	-48.50	400.84	9.15	-39.35
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NOC(C3=CC=C(Cl)C=C3)=C2)C1	REAL300010613630	0	50	0.0	-53.65	395.04	10.70	-42.95
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NOC(C3=CC=C(Cl)C=C3)=C2)C1	REAL300010613630	1	50	0.0	-44.65	394.90	10.62	-34.03
CCN1C=NN=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613631	0	46	0.0	-51.18	335.71	8.96	-42.22
CCN1C=NN=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613631	1	46	0.0	-51.59	337.07	8.74	-42.85
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CC3CCC2C3)C1	REAL300010613632	0	54	0.0	-46.14	368.45	10.32	-35.82
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CC3CCC2C3)C1	REAL300010613632	1	54	0.0	-49.82	369.58	10.37	-39.45
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CN(C3CC3)N=N2)C1	REAL300010613633	0	47	0.0	-48.02	350.11	7.07	-40.95
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CN(C3CC3)N=N2)C1	REAL300010613633	1	47	0.0	-45.26	349.63	7.03	-38.23
CC1=CC=C(F)C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613634	0	47	0.0	-43.04	347.20	9.99	-33.05
CC1=CC=C(F)C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613634	1	47	0.0	-42.57	336.09	9.25	-33.32
CC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1Cl	REAL300010613635	0	47	0.0	-52.79	354.38	10.03	-42.76
CC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1Cl	REAL300010613635	1	47	0.0	-50.20	357.10	10.06	-40.14
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C2CCC3=CC(Cl)=CC=C32)C1	REAL300010613636	0	48	0.0	-48.84	355.21	10.59	-38.25
O=C([O-])C1(C2CCOCC2)CC[N@H+](C2CCC3=CC(Cl)=CC=C32)C1	REAL300010613636	1	48	0.0	-46.93	359.55	10.48	-36.45
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C2CCC3=CC=C(Br)C=C32)C1	REAL300010613637	0	48	0.0	-51.42	361.92	10.49	-40.93
O=C([O-])C1(C2CCOCC2)CC[N@H+](C2CCC3=CC=C(Br)C=C32)C1	REAL300010613637	1	48	0.0	-50.63	362.85	10.54	-40.09
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=CC(C(F)(F)F)=C2)C1	REAL300010613638	0	50	0.0	-54.02	377.02	10.60	-43.42
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=CC(C(F)(F)F)=C2)C1	REAL300010613638	1	50	0.0	-55.36	381.53	10.81	-44.55
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=CC(C(F)(F)F)=C2)C1	REAL300010613639	0	50	0.0	-54.02	377.02	10.60	-43.42
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=CC(C(F)(F)F)=C2)C1	REAL300010613639	1	50	0.0	-55.36	381.53	10.81	-44.55
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC=CBr)C1	REAL300010613640	0	38	0.0	-48.53	297.24	7.31	-41.22
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC=CBr)C1	REAL300010613640	1	38	0.0	-47.62	297.45	7.33	-40.29
COC1=CC=CC=C1[C@@H](O)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613641	0	52	0.0	-46.61	374.05	6.33	-40.28
COC1=CC=CC=C1[C@@H](O)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613641	1	52	0.0	-48.13	375.54	6.47	-41.66
CC1=CC(Cl)=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613642	0	47	0.0	-48.82	360.99	10.14	-38.68
CC1=CC(Cl)=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613642	1	47	0.0	-50.24	356.27	10.00	-40.24
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C3CCOCC3=C2)C1	REAL300010613643	0	52	0.0	-49.35	375.88	9.06	-40.29
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C3CCOCC3=C2)C1	REAL300010613643	1	52	0.0	-49.57	372.94	9.24	-40.33
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C3COCCC3=C2)C1	REAL300010613644	0	52	0.0	-51.00	373.16	9.01	-41.99
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C3COCCC3=C2)C1	REAL300010613644	1	52	0.0	-49.18	372.95	9.25	-39.93
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC=C2CCOCC2)C1	REAL300010613645	0	49	0.0	-50.70	344.20	7.46	-43.24
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC=C2CCOCC2)C1	REAL300010613645	1	49	0.0	-50.03	345.00	7.75	-42.28
CC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1F	REAL300010613646	0	47	0.0	-54.04	345.63	9.62	-44.42
CC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1F	REAL300010613646	1	47	0.0	-51.40	348.35	9.66	-41.74
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CN3CC(CCC3=O)O2)C1	REAL300010613647	0	53	0.0	-53.36	368.67	6.90	-46.46
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CN3CC(CCC3=O)O2)C1	REAL300010613647	1	53	0.0	-51.99	359.30	6.82	-45.17
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3=CC=CC=C3O2)C1	REAL300010613648	0	49	0.0	-52.61	352.15	9.16	-43.45
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3=CC=CC=C3O2)C1	REAL300010613648	1	49	0.0	-50.36	353.94	9.18	-41.18
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3(CCC3)C2)C1	REAL300010613649	0	51	0.0	-46.52	351.75	9.63	-36.89
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3(CCC3)C2)C1	REAL300010613649	1	51	0.0	-48.94	356.25	9.86	-39.08
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CON=C2C2CCC2)C1	REAL300010613650	0	50	0.0	-54.03	362.43	8.95	-45.08
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CON=C2C2CCC2)C1	REAL300010613650	1	50	0.0	-53.71	352.73	8.49	-45.22
CN1N=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1C(F)(F)F	REAL300010613651	1	46	0.0	-44.51	353.11	6.20	-38.31
CN1N=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1C(F)(F)F	REAL300010613651	1	46	0.0	-45.79	342.84	5.78	-40.01
CC1=C(S(C)(=O)=O)C=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613652	0	50	0.0	-53.75	379.07	5.50	-48.25
CC1=C(S(C)(=O)=O)C=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613652	1	50	0.0	-57.82	383.82	5.36	-52.46
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(F)=CC(C(F)(F)F)=C2)C1	REAL300010613653	0	47	0.0	-56.01	363.59	9.90	-46.11
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(F)=CC(C(F)(F)F)=C2)C1	REAL300010613653	1	47	0.0	-55.59	368.33	10.04	-45.55
COC1=CC=C(F)C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613654	0	48	0.0	-46.36	351.63	8.61	-37.75
COC1=CC=C(F)C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613654	1	48	0.0	-46.86	358.00	8.46	-38.40
CC1=C(Cl)C=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613655	0	47	0.0	-47.18	349.53	10.23	-36.95
CC1=C(Cl)C=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613655	1	47	0.0	-46.84	352.10	10.14	-36.70
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@H](O)C2=CC=CC=C2F)C1	REAL300010613656	0	48	0.0	-48.60	351.19	7.00	-41.60
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@H](O)C2=CC=CC=C2F)C1	REAL300010613656	1	48	0.0	-48.29	352.66	7.15	-41.14
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CCCCC2)C1	REAL300010613657	0	53	0.0	-46.94	358.80	9.76	-37.18
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CCCCC2)C1	REAL300010613657	1	53	0.0	-48.15	364.54	9.95	-38.20
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CCOCC2)C1	REAL300010613658	0	51	0.0	-50.27	349.93	7.37	-42.90
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CCOCC2)C1	REAL300010613658	1	51	0.0	-49.49	356.81	7.57	-41.92
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC=C2OC(F)(F)F)C1	REAL300010613659	0	48	0.0	-50.64	367.94	8.88	-41.76
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC=C2OC(F)(F)F)C1	REAL300010613659	1	48	0.0	-43.56	361.63	9.02	-34.54
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CSC(Cl)=C2)C1	REAL300010613660	0	41	0.0	-50.77	323.29	8.37	-42.40
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CSC(Cl)=C2)C1	REAL300010613660	1	41	0.0	-47.19	324.75	8.74	-38.45
CC1=CC=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1Br	REAL300010613661	0	46	0.0	-43.43	355.77	8.35	-35.08
CC1=CC=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1Br	REAL300010613661	1	46	0.0	-39.55	340.59	7.75	-31.80
COC1=CC=C(C)N=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613662	0	50	0.0	-41.21	363.66	7.40	-33.81
COC1=CC=C(C)N=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613662	1	50	0.0	-45.33	368.20	7.29	-38.04
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2(C(F)(F)F)CCC2)C1	REAL300010613663	0	50	0.0	-41.43	360.63	9.38	-32.05
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2(C(F)(F)F)CCC2)C1	REAL300010613663	1	50	0.0	-50.42	361.74	9.38	-41.04
CC1=CC(C)=NN1CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613664	0	50	0.0	-52.78	366.42	8.06	-44.72
CC1=CC(C)=NN1CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613664	1	50	0.0	-55.03	366.50	8.10	-46.93
NS(=O)(=O)CCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613665	0	48	0.0	-60.90	363.14	2.58	-58.32
NS(=O)(=O)CCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613665	1	48	0.0	-61.71	356.26	2.36	-59.35
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC(C(F)(F)F)C2)C1	REAL300010613666	0	47	0.0	-55.27	346.96	8.94	-46.33
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC(C(F)(F)F)C2)C1	REAL300010613666	1	47	0.0	-53.53	346.24	9.24	-44.29
C=CCC1=CC=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613667	0	51	0.0	-44.35	369.56	10.89	-33.46
C=CCC1=CC=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613667	1	51	0.0	-44.77	365.72	10.80	-33.97
C=CCC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613668	0	51	0.0	-47.05	377.79	10.96	-36.09
C=CCC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613668	1	51	0.0	-46.81	374.84	11.14	-35.67
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCCC2CCCC2)C1	REAL300010613669	0	53	0.0	-50.36	369.67	10.21	-40.15
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCCC2CCCC2)C1	REAL300010613669	1	53	0.0	-47.76	365.17	10.33	-37.43
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(CC(F)F)C2=CC=CC=C2)C1	REAL300010613670	0	53	0.0	-48.07	389.81	11.12	-36.95
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(CC(F)F)C2=CC=CC=C2)C1	REAL300010613670	1	53	0.0	-54.89	383.70	11.30	-43.59
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2C=CCCCC2)C1	REAL300010613671	0	51	0.0	-46.78	338.23	9.14	-37.64
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2C=CCCCC2)C1	REAL300010613671	1	51	0.0	-39.58	333.99	9.76	-29.82
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC3(CC3(F)F)CC2)C1	REAL300010613672	0	54	0.0	-56.06	378.76	10.52	-45.54
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC3(CC3(F)F)CC2)C1	REAL300010613672	1	54	0.0	-52.83	387.61	10.85	-41.98
CC1(C)CCCC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613673	0	56	0.0	-50.34	375.61	10.25	-40.09
CC1(C)CCCC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613673	1	56	0.0	-46.83	371.05	10.05	-36.78
CCC1=CSC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613674	0	46	0.0	-46.45	349.18	7.75	-38.70
CCC1=CSC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613674	1	46	0.0	-47.89	350.56	7.47	-40.42
CC(C)C1=NC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613675	0	49	0.0	-45.09	371.38	8.31	-36.78
CC(C)C1=NC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)S1	REAL300010613675	1	49	0.0	-47.62	371.97	8.35	-39.27
COC1=NC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1C	REAL300010613676	0	50	0.0	-49.86	364.63	6.56	-43.30
COC1=NC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1C	REAL300010613676	1	50	0.0	-52.04	369.31	6.36	-45.68
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC(C3=CC=C(F)C=C3)=CS2)C1	REAL300010613677	0	50	0.0	-51.92	392.01	9.83	-42.09
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC(C3=CC=C(F)C=C3)=CS2)C1	REAL300010613677	1	50	0.0	-50.86	390.66	10.09	-40.77
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2COCCO2)C1	REAL300010613678	0	49	0.0	-48.64	349.54	6.04	-42.60
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2COCCO2)C1	REAL300010613678	1	49	0.0	-51.15	348.06	6.02	-45.13
COCC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613679	0	47	0.0	-44.32	353.79	6.21	-38.11
COCC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613679	1	47	0.0	-45.51	353.97	6.24	-39.27
CCC(C1=CC(Cl)=CC2=C1OCC2)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613680	0	55	0.0	-43.62	399.70	10.57	-33.05
CCC(C1=CC(Cl)=CC2=C1OCC2)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613680	1	55	0.0	-41.59	402.77	10.66	-30.93
COC[C@@H](C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)OC	REAL300010613681	0	48	0.0	-46.83	344.67	5.02	-41.81
COC[C@@H](C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)OC	REAL300010613681	1	48	0.0	-46.56	346.62	5.34	-41.22
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCOCCOCC2=CC=CC=C2)C1	REAL300010613682	0	58	0.0	-48.64	432.24	9.46	-39.18
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCOCCOCC2=CC=CC=C2)C1	REAL300010613682	1	58	0.0	-50.27	425.80	9.78	-40.49
CC(C)(C)C1=NOC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613683	0	52	0.0	-53.68	364.99	8.85	-44.83
CC(C)(C)C1=NOC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613683	1	52	0.0	-49.27	364.37	8.84	-40.43
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NOC3=C2CCCCC3)C1	REAL300010613684	0	53	0.0	-49.12	373.31	9.47	-39.65
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NOC3=C2CCCCC3)C1	REAL300010613684	1	53	0.0	-45.58	370.72	9.67	-35.91
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CCCC(C(F)(F)F)C2)C1	REAL300010613685	0	56	0.0	-55.45	392.48	10.57	-44.88
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CCCC(C(F)(F)F)C2)C1	REAL300010613685	1	56	0.0	-52.17	403.29	10.92	-41.25
CS(=O)(=O)C1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SC=C1	REAL300010613686	1	47	0.0	-43.96	362.32	5.55	-38.41
CS(=O)(=O)C1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)SC=C1	REAL300010613686	1	47	0.0	-58.11	359.92	5.47	-52.64
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN=NN2C2=CC=C(F)C=C2)C1	REAL300010613687	0	49	0.0	-52.05	376.06	8.18	-43.87
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN=NN2C2=CC=C(F)C=C2)C1	REAL300010613687	1	49	0.0	-52.38	377.32	8.23	-44.15
CCC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613688	0	46	0.0	-42.42	341.62	7.94	-34.48
CCC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=NO1	REAL300010613688	1	46	0.0	-50.67	341.79	8.02	-42.65
CC(C1=NC=C(C2=CC=C(F)C=C2)O1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613689	0	53	0.0	-47.52	398.66	8.30	-39.22
CC(C1=NC=C(C2=CC=C(F)C=C2)O1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613689	1	53	0.0	-47.00	403.46	8.13	-38.87
CC(C)=C(Br)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613690	0	44	0.0	-49.48	329.97	8.54	-40.94
CC(C)=C(Br)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613690	1	44	0.0	-46.90	324.86	8.27	-38.63
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC(CO)CO2)C1	REAL300010613691	0	49	0.0	-44.33	347.78	3.91	-40.42
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC(CO)CO2)C1	REAL300010613691	1	49	0.0	-52.75	347.93	3.96	-48.79
CCC1CCC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CC1	REAL300010613692	0	56	0.0	-46.99	375.99	10.35	-36.64
CCC1CCC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CC1	REAL300010613692	1	56	0.0	-46.55	376.25	10.42	-36.13
CC(C)(C)OCCCCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613693	0	62	0.0	-48.72	439.24	10.30	-38.42
CC(C)(C)OCCCCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613693	1	62	0.0	-48.58	432.36	10.08	-38.50
CC(C)C(O)(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C(F)(F)F	REAL300010613694	0	50	0.0	-42.46	346.12	6.51	-35.95
CC(C)C(O)(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C(F)(F)F	REAL300010613694	1	50	0.0	-51.75	345.96	6.12	-45.63
CCCC(O)(C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C(F)(F)F	REAL300010613695	0	50	0.0	-52.60	355.59	6.71	-45.89
CCCC(O)(C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1)C(F)(F)F	REAL300010613695	1	50	0.0	-52.81	352.96	6.41	-46.40
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)CC2=CC=CC(F)=C2)C1	REAL300010613696	0	51	0.0	-56.54	378.04	7.42	-49.12
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)CC2=CC=CC(F)=C2)C1	REAL300010613696	1	51	0.0	-56.55	380.16	7.42	-49.13
CCCCCOCC(O)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613697	0	57	0.0	-51.69	412.93	6.36	-45.33
CCCCCOCC(O)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613697	1	57	0.0	-48.65	411.10	6.44	-42.21
CC1=CC(CC(O)C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1F	REAL300010613698	0	54	0.0	-53.80	394.76	8.44	-45.36
CC1=CC(CC(O)C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1F	REAL300010613698	1	54	0.0	-56.00	398.60	7.97	-48.03
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCCCC2C(F)(F)F)C1	REAL300010613699	0	53	0.0	-46.66	371.01	9.74	-36.92
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCCCC2C(F)(F)F)C1	REAL300010613699	1	53	0.0	-46.05	364.78	9.76	-36.29
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3(CC3F)C2)C1	REAL300010613700	0	48	0.0	-54.04	345.12	9.37	-44.67
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3(CC3F)C2)C1	REAL300010613700	1	48	0.0	-50.99	345.35	9.68	-41.31
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(F)C(C(F)(F)F)=C2)C1	REAL300010613701	0	47	0.0	-58.69	365.95	10.01	-48.68
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(F)C(C(F)(F)F)=C2)C1	REAL300010613701	1	47	0.0	-57.63	363.21	9.98	-47.65
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CSC(C(F)(F)F)=C2)C1	REAL300010613702	0	44	0.0	-53.78	349.33	8.99	-44.79
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CSC(C(F)(F)F)=C2)C1	REAL300010613702	1	44	0.0	-55.31	353.77	9.15	-46.16
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=C(C(F)(F)F)SC=C2)C1	REAL300010613703	0	44	0.0	-42.55	340.14	9.40	-33.15
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=C(C(F)(F)F)SC=C2)C1	REAL300010613703	1	44	0.0	-42.02	341.60	9.31	-32.71
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(C3CC3)=NO2)C1	REAL300010613704	0	47	0.0	-54.05	350.76	8.79	-45.26
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(C3CC3)=NO2)C1	REAL300010613704	1	47	0.0	-48.98	345.42	8.86	-40.12
CC(C)(C)OCCCCCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613705	0	65	0.0	-48.77	460.74	11.08	-37.69
CC(C)(C)OCCCCCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613705	1	65	0.0	-48.50	453.86	10.86	-37.64
CCC(C1=NN=CN1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613706	0	46	0.0	-53.86	329.19	7.54	-46.32
CCC(C1=NN=CN1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613706	1	46	0.0	-53.29	332.87	7.58	-45.71
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NOC(CC3=CC=CC=C3)=C2)C1	REAL300010613707	0	53	0.0	-45.34	401.64	10.99	-34.35
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NOC(CC3=CC=CC=C3)=C2)C1	REAL300010613707	1	53	0.0	-44.41	401.54	10.96	-33.45
CC1=CN(C)C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613708	0	47	0.0	-49.50	345.78	7.89	-41.61
CC1=CN(C)C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613708	1	47	0.0	-52.70	345.92	7.95	-44.75
CC1=CC(Br)=CC(C)=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613709	0	50	0.0	-44.05	370.42	10.58	-33.47
CC1=CC(Br)=CC(C)=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613709	1	50	0.0	-45.68	369.21	10.38	-35.30
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CSC=C2C(F)(F)F)C1	REAL300010613710	0	44	0.0	-50.32	343.36	9.02	-41.30
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CSC=C2C(F)(F)F)C1	REAL300010613710	1	44	0.0	-50.64	339.13	8.83	-41.81
CC(O)(CC1=CC=CC(F)=C1)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613711	0	54	0.0	-54.63	383.98	8.50	-46.13
CC(O)(CC1=CC=CC(F)=C1)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613711	1	54	0.0	-57.75	388.37	8.16	-49.59
CC(C)CCOCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613712	0	53	0.0	-46.74	370.98	8.62	-38.12
CC(C)CCOCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613712	1	53	0.0	-45.40	377.42	8.28	-37.12
CC1=NC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1Br	REAL300010613713	0	46	0.0	-42.91	357.14	8.28	-34.63
CC1=NC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1Br	REAL300010613713	1	46	0.0	-45.36	357.40	8.44	-36.92
COC1=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1OC(F)F	REAL300010613714	0	52	0.0	-53.27	391.42	8.49	-44.78
COC1=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=CC=C1OC(F)F	REAL300010613714	1	52	0.0	-53.49	390.11	8.44	-45.05
COCCOCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613715	0	51	0.0	-51.50	370.23	6.02	-45.48
COCCOCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613715	1	51	0.0	-47.93	373.28	6.04	-41.89
CC(C)C1=NOC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613716	0	48	0.0	-48.65	352.87	5.90	-42.75
CC(C)C1=NOC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613716	1	48	0.0	-52.61	357.67	5.73	-46.88
O=C([O-])C1(C2CCOCC2)CC[N@H+](C[C@@H]2CC=CC[C@H]2C(F)(F)F)C1	REAL300010613717	0	51	0.0	-48.46	363.02	9.68	-38.78
O=C([O-])C1(C2CCOCC2)CC[N@@H+](C[C@@H]2CC=CC[C@H]2C(F)(F)F)C1	REAL300010613717	1	51	0.0	-48.30	365.72	9.95	-38.35
COC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=N1	REAL300010613718	0	50	0.0	-54.38	360.94	6.16	-48.22
COC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C)=N1	REAL300010613718	1	50	0.0	-54.31	361.84	6.20	-48.11
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=C(CC3=CC=CC=C3)C=C2)C1	REAL300010613719	0	57	0.0	-47.82	424.65	13.42	-34.40
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=C(CC3=CC=CC=C3)C=C2)C1	REAL300010613719	1	57	0.0	-50.54	421.72	13.38	-37.16
COC1=CC=C(F)C=C1C(O)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613720	0	52	0.0	-51.40	380.19	6.40	-45.00
COC1=CC=C(F)C=C1C(O)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613720	1	52	0.0	-46.27	385.22	6.14	-40.13
CC(C)(C)OCCCCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613721	0	59	0.0	-49.12	417.73	9.52	-39.60
CC(C)(C)OCCCCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613721	1	59	0.0	-48.82	410.87	9.30	-39.52
CC1CCOC1CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613722	0	51	0.0	-48.26	362.31	7.79	-40.47
CC1CCOC1CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613722	1	51	0.0	-44.53	348.93	7.32	-37.21
CCCC(CCC)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613723	0	55	0.0	-47.81	373.84	9.91	-37.90
CCCC(CCC)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613723	1	55	0.0	-45.88	376.85	10.14	-35.74
CCC(C)CC(C)C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613724	0	55	0.0	-47.60	369.99	9.70	-37.90
CCC(C)CC(C)C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613724	1	55	0.0	-47.88	376.53	10.09	-37.79
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)C2CCCC3=CC=CC=C32)C1	REAL300010613725	0	58	0.0	-51.05	402.52	9.12	-41.93
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)C2CCCC3=CC=CC=C32)C1	REAL300010613725	1	58	0.0	-51.93	400.33	8.87	-43.06
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC(C2=CC=CC=C2)C(F)F)C1	REAL300010613726	0	53	0.0	-55.13	388.59	11.05	-44.08
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC(C2=CC=CC=C2)C(F)F)C1	REAL300010613726	1	53	0.0	-51.93	391.77	11.15	-40.78
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NN(CC3=CC=CC=C3)C=C2)C1	REAL300010613727	0	54	0.0	-51.22	406.97	10.59	-40.63
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NN(CC3=CC=CC=C3)C=C2)C1	REAL300010613727	1	54	0.0	-44.29	403.09	10.74	-33.55
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC(O)C2CCCO2)C1	REAL300010613728	0	49	0.0	-48.48	348.51	4.18	-44.30
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC(O)C2CCCO2)C1	REAL300010613728	1	49	0.0	-50.23	341.91	4.57	-45.66
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=C3COCCC3=NN2)C1	REAL300010613729	0	49	0.0	-54.20	354.99	5.35	-48.85
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=C3COCCC3=NN2)C1	REAL300010613729	1	49	0.0	-50.88	348.74	5.06	-45.82
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(C3=CC=CC=C3)=NN2)C1	REAL300010613730	0	51	0.0	-54.41	376.77	8.77	-45.64
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(C3=CC=CC=C3)=NN2)C1	REAL300010613730	1	51	0.0	-52.03	378.26	9.11	-42.92
CC(F)(F)C1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613731	0	49	0.0	-46.48	372.93	8.97	-37.51
CC(F)(F)C1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613731	1	49	0.0	-45.76	371.79	9.04	-36.72
CC1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=C(C2=CC=CC=C2C)O1	REAL300010613732	0	56	0.0	-46.01	420.13	8.65	-37.36
CC1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=C(C2=CC=CC=C2C)O1	REAL300010613732	1	56	0.0	-50.67	406.63	8.18	-42.49
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NOC(C3CCCC3)=C2)C1	REAL300010613733	0	53	0.0	-42.17	387.23	9.85	-32.32
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NOC(C3CCCC3)=C2)C1	REAL300010613733	1	53	0.0	-43.21	386.95	9.86	-33.35
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=NC=CN=C2C(F)(F)F)C1	REAL300010613734	0	45	0.0	-45.68	343.70	6.51	-39.17
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=NC=CN=C2C(F)(F)F)C1	REAL300010613734	1	45	0.0	-47.32	343.65	6.93	-40.39
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2=CC=C(C(F)(F)F)C=C2)C1	REAL300010613735	0	50	0.0	-56.54	378.98	10.66	-45.88
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2=CC=C(C(F)(F)F)C=C2)C1	REAL300010613735	1	50	0.0	-52.48	382.73	10.80	-41.68
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC=CBr)C1	REAL300010613736	0	41	0.0	-56.61	317.49	8.05	-48.56
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC=CBr)C1	REAL300010613736	1	41	0.0	-51.44	313.71	8.21	-43.23
CC(C)(C)C1CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613737	0	56	0.0	-45.15	382.29	10.22	-34.93
CC(C)(C)C1CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C1	REAL300010613737	1	56	0.0	-51.67	378.85	10.10	-41.57
CC1(C)CC(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CO1	REAL300010613738	0	54	0.0	-52.78	381.84	8.31	-44.47
CC1(C)CC(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)CO1	REAL300010613738	1	54	0.0	-55.58	378.28	8.26	-47.32
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CC3(C2)CC(F)(F)C3)C1	REAL300010613739	0	51	0.0	-51.56	366.50	9.90	-41.66
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CC3(C2)CC(F)(F)C3)C1	REAL300010613739	1	51	0.0	-50.51	372.34	10.11	-40.40
COC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613740	0	47	0.0	-52.15	346.55	5.87	-46.28
COC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=N1	REAL300010613740	1	47	0.0	-51.89	348.97	5.72	-46.17
COC1=CC=CN=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613741	0	47	0.0	-44.93	342.99	6.64	-38.29
COC1=CC=CN=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613741	1	47	0.0	-40.31	347.93	6.61	-33.70
COC1=NC2=CC=CC=C2C=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613742	0	53	0.0	-44.69	395.60	8.09	-36.60
COC1=NC2=CC=CC=C2C=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613742	1	53	0.0	-47.22	386.85	8.10	-39.12
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC(CO)CO2)C1	REAL300010613743	0	52	0.0	-50.30	367.41	4.48	-45.82
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC(CO)CO2)C1	REAL300010613743	1	52	0.0	-46.67	368.18	4.54	-42.13
CC1(C)COCC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613744	0	52	0.0	-47.46	359.47	6.69	-40.77
CC1(C)COCC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613744	1	52	0.0	-45.50	356.63	6.64	-38.86
CC1=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=C(C2=CC=C(F)C=C2)O1	REAL300010613745	0	53	0.0	-44.60	395.60	8.18	-36.42
CC1=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=C(C2=CC=C(F)C=C2)O1	REAL300010613745	1	53	0.0	-45.92	407.28	8.30	-37.62
COC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(F)=C1	REAL300010613746	0	48	0.0	-43.71	358.77	8.45	-35.26
COC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(F)=C1	REAL300010613746	1	48	0.0	-44.94	344.29	7.88	-37.06
CCCCSC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613747	0	57	0.0	-51.15	427.52	12.40	-38.75
CCCCSC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613747	1	57	0.0	-48.72	422.79	12.26	-36.46
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CC(OCC3CC3)=C2)C1	REAL300010613748	0	55	0.0	-50.14	404.71	10.81	-39.33
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CC(OCC3CC3)=C2)C1	REAL300010613748	1	55	0.0	-47.20	402.26	10.96	-36.24
CC1=CC(C(F)(F)F)=CC=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613749	0	50	0.0	-50.95	374.78	10.84	-40.11
CC1=CC(C(F)(F)F)=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613749	1	50	0.0	-53.30	376.20	10.67	-42.63
CCC1=CC=C(C2=NC(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=C(C)O2)C=C1	REAL300010613750	0	59	0.0	-49.08	443.39	9.66	-39.42
CCC1=CC=C(C2=NC(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=C(C)O2)C=C1	REAL300010613750	1	59	0.0	-44.89	443.76	9.68	-35.21
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CN(C3=CC=CC=C3)CCO2)C1	REAL300010613751	0	57	0.0	-48.14	403.18	7.98	-40.16
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CN(C3=CC=CC=C3)CCO2)C1	REAL300010613751	1	57	0.0	-46.48	406.25	8.09	-38.39
COCCCC1=CC=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613752	0	57	0.0	-48.78	417.20	10.43	-38.35
COCCCC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=C1	REAL300010613752	1	57	0.0	-48.86	420.15	10.26	-38.60
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1[N+](=O)[O-]	REAL300010613753	0	49	0.0	-55.27	367.09	10.16	-45.11
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C=C1[N+](=O)[O-]	REAL300010613753	1	49	0.0	-63.01	364.97	10.11	-52.90
CCCCCSCC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613754	0	53	0.0	-48.43	388.64	10.63	-37.80
CCCCCSCC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613754	1	53	0.0	-52.03	393.15	10.52	-41.51
CN1C=C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C(F)(F)F)=N1	REAL300010613755	0	47	0.0	-44.32	362.54	7.87	-36.45
CN1C=C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)C(C(F)(F)F)=N1	REAL300010613755	1	47	0.0	-56.61	356.39	7.63	-48.98
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC(C(F)(F)F)=CS2)C1	REAL300010613756	0	44	0.0	-49.64	352.83	9.22	-40.42
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC(C(F)(F)F)=CS2)C1	REAL300010613756	1	44	0.0	-48.07	348.15	9.32	-38.75
O=C([O-])C1(C2CCOCC2)CC[N@H+](CCC2CCCOC2)C1	REAL300010613757	0	51	0.0	-53.76	353.18	7.52	-46.24
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CCC2CCCOC2)C1	REAL300010613757	1	51	0.0	-51.84	356.90	7.62	-44.22
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2=CC=CN=C2Br)C1	REAL300010613758	0	43	0.0	-46.21	331.74	7.66	-38.55
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2=CC=CN=C2Br)C1	REAL300010613758	1	43	0.0	-42.27	335.30	7.79	-34.48
CC1CCC(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613759	0	51	0.0	-48.83	359.35	8.06	-40.77
CC1CCC(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)O1	REAL300010613759	1	51	0.0	-46.28	361.68	7.85	-38.43
CN1C=C(CC[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=N1	REAL300010613760	0	46	0.0	-55.34	339.25	6.27	-49.07
CN1C=C(CC[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)N=N1	REAL300010613760	1	46	0.0	-55.46	334.76	6.07	-49.39
CN1C=C([N+](=O)[O-])C(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613761	0	46	0.0	-53.24	353.88	7.32	-45.92
CN1C=C([N+](=O)[O-])C(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613761	1	46	0.0	-48.01	350.10	7.28	-40.73
COC1=NC(C)=CC(C[N@@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613762	0	49	0.0	-59.75	367.46	4.25	-55.50
COC1=NC(C)=CC(C[N@H+]2CCC(C(=O)[O-])(C3CCOCC3)C2)=N1	REAL300010613762	1	49	0.0	-48.68	360.29	4.29	-44.39
CC1=CC=C(C2=NC(C[N@@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CS2)C=C1	REAL300010613763	0	53	0.0	-43.25	404.71	10.64	-32.61
CC1=CC=C(C2=NC(C[N@H+]3CCC(C(=O)[O-])(C4CCOCC4)C3)=CS2)C=C1	REAL300010613763	1	53	0.0	-44.29	409.02	10.58	-33.71
C=C(Br)CC[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613764	0	41	0.0	-53.46	317.57	7.96	-45.50
C=C(Br)CC[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613764	1	41	0.0	-44.97	318.45	7.97	-37.00
CCCC(C1=CC=CC=C1)[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613765	0	53	0.0	-44.92	371.83	11.09	-33.83
CCCC(C1=CC=CC=C1)[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613765	1	53	0.0	-46.54	377.87	11.02	-35.52
CN1C([N+](=O)[O-])=CN=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613766	1	46	0.0	-56.83	347.41	8.69	-48.14
CN1C([N+](=O)[O-])=CN=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613766	1	46	0.0	-54.21	349.95	8.71	-45.50
CC1=NC=CN=C1C[N@@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613767	0	45	0.0	-47.06	328.71	5.84	-41.22
CC1=NC=CN=C1C[N@H+]1CCC(C(=O)[O-])(C2CCOCC2)C1	REAL300010613767	1	45	0.0	-45.51	321.39	5.52	-39.99
O=C([O-])C1(C2CCOCC2)CC[N@H+](CC2CCC=CCCC2)C1	REAL300010613768	0	54	0.0	-45.46	358.47	10.02	-35.44
O=C([O-])C1(C2CCOCC2)CC[N@@H+](CC2CCC=CCCC2)C1	REAL300010613768	1	54	0.0	-45.32	357.93	10.32	-35.00
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=CSC(COCC(F)F)=N2)C1	REAL300010765001	1	46	0.0	-66.98	394.27	9.77	-57.21
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=CSC(COCC(F)F)=N2)C1	REAL300010765001	1	46	0.0	-61.63	392.34	9.55	-52.08
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=NC3=C(CCCC3)N2)C1	REAL300010765002	0	47	0.0	-65.65	362.46	10.66	-54.99
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=NC3=C(CCCC3)N2)C1	REAL300010765002	1	47	0.0	-60.37	361.72	10.49	-49.88
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2CC3COCCC3O2)C1	REAL300010765003	0	49	0.0	-62.52	363.63	9.37	-53.15
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2CC3COCCC3O2)C1	REAL300010765003	1	49	0.0	-62.01	366.42	9.11	-52.90
O=C([O-])C1=CC=CC=C1C1CC[N@H+](C[C@@H]2C[C@H]3COC[C@H]3O2)C1	REAL300010765004	0	46	0.0	-65.53	345.63	8.20	-57.33
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](C[C@@H]2C[C@H]3COC[C@H]3O2)C1	REAL300010765004	1	46	0.0	-63.13	343.95	8.60	-54.53
COC(C)(C)C1=NOC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=N1	REAL300010765005	1	48	0.0	-68.43	375.99	7.36	-61.07
COC(C)(C)C1=NOC(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=N1	REAL300010765005	1	48	0.0	-67.92	378.68	7.19	-60.73
CC(C[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1)CC(F)(F)F	REAL300010765006	0	42	0.0	-65.69	328.63	10.96	-54.73
CC(C[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1)CC(F)(F)F	REAL300010765006	1	42	0.0	-60.11	325.31	10.59	-49.52
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2CC3(CO2)CCCCC3)C1	REAL300010765007	0	54	0.0	-61.93	390.02	11.76	-50.17
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2CC3(CO2)CCCCC3)C1	REAL300010765007	1	54	0.0	-59.17	389.31	12.06	-47.11
CC(C)(CC[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1)C(F)(F)F	REAL300010765008	0	45	0.0	-69.06	350.56	11.31	-57.75
CC(C)(CC[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1)C(F)(F)F	REAL300010765008	1	45	0.0	-66.66	349.52	11.24	-55.42
CC1=CC=CC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300010765009	0	45	0.0	-69.99	363.82	13.19	-56.80
CC1=CC=CC(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300010765009	1	45	0.0	-66.12	360.24	13.03	-53.09
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CCSC2CCCCC2)C1	REAL300010765010	0	50	0.0	-64.64	383.30	13.24	-51.40
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CCSC2CCCCC2)C1	REAL300010765010	1	50	0.0	-66.25	384.04	13.20	-53.05
CC1(C)CC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)CCO1	REAL300010765011	0	50	0.0	-65.89	363.59	10.68	-55.21
CC1(C)CC(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)CCO1	REAL300010765011	1	50	0.0	-58.40	359.14	10.46	-47.94
CC1CC(C)CC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300010765012	0	52	0.0	-61.03	370.68	12.85	-48.18
CC1CC(C)CC(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300010765012	1	52	0.0	-63.15	373.18	12.88	-50.27
CC1=CC=CC=C1CC[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765013	0	46	0.0	-64.34	354.27	12.82	-51.52
CC1=CC=CC=C1CC[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765013	1	46	0.0	-66.92	353.92	12.83	-54.09
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2CCCC2C(F)(F)F)C1	REAL300010765014	0	46	0.0	-61.14	352.97	11.96	-49.18
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2CCCC2C(F)(F)F)C1	REAL300010765014	1	46	0.0	-59.95	337.33	11.12	-48.83
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2CCC(F)(F)CO2)C1	REAL300010765015	0	44	0.0	-68.50	343.32	9.87	-58.63
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2CCC(F)(F)CO2)C1	REAL300010765015	1	44	0.0	-66.00	343.55	9.94	-56.06
COC(C[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1)C1CCCOC1	REAL300010765016	0	51	0.0	-64.91	376.53	9.27	-55.64
COC(C[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1)C1CCCOC1	REAL300010765016	1	51	0.0	-64.23	376.53	9.38	-54.85
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CCSC2CCOC2)C1	REAL300010765017	0	45	0.0	-54.97	350.26	9.83	-45.14
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CCSC2CCOC2)C1	REAL300010765017	1	45	0.0	-67.86	358.42	10.08	-57.78
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CCSC2CCOCC2)C1	REAL300010765018	0	48	0.0	-63.75	374.33	10.78	-52.97
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CCSC2CCOCC2)C1	REAL300010765018	1	48	0.0	-64.29	374.89	10.82	-53.47
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2CCCC23CCOCC3)C1	REAL300010765019	0	54	0.0	-61.09	380.85	11.28	-49.81
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2CCCC23CCOCC3)C1	REAL300010765019	1	54	0.0	-66.24	383.42	11.35	-54.89
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=CC3=NC=CC=C3C=C2)C1	REAL300010765020	0	45	0.0	-66.46	358.81	11.92	-54.54
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=CC3=NC=CC=C3C=C2)C1	REAL300010765020	1	45	0.0	-65.04	357.37	11.88	-53.16
CCN1C=C(Br)C(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=N1	REAL300010765021	1	43	0.0	-58.88	365.45	10.80	-48.08
CCN1C=C(Br)C(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=N1	REAL300010765021	1	43	0.0	-58.90	364.57	10.78	-48.12
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=CC(Br)=CS2)C1	REAL300010765022	0	37	0.0	-51.75	320.23	11.04	-40.71
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=CC(Br)=CS2)C1	REAL300010765022	1	37	0.0	-64.83	330.81	11.33	-53.50
COC1=CC=CC=C1OCC(O)C[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765023	0	52	0.0	-69.48	400.62	8.91	-60.57
COC1=CC=CC=C1OCC(O)C[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765023	1	52	0.0	-69.56	409.26	8.90	-60.66
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2CCS(=O)(=O)C2)C1	REAL300010765024	0	43	0.0	-80.83	340.35	7.27	-73.56
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2CCS(=O)(=O)C2)C1	REAL300010765024	1	43	0.0	-81.85	342.08	7.30	-74.55
CC(C)(C)C1=NOC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300010765025	0	48	0.0	-70.16	375.07	11.61	-58.55
CC(C)(C)C1=NOC(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300010765025	1	48	0.0	-67.16	376.96	11.69	-55.47
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CCCC2=CC=CC(OC(F)(F)F)=C2)C1	REAL300010765026	0	50	0.0	-65.26	405.99	12.94	-52.32
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CCCC2=CC=CC(OC(F)(F)F)=C2)C1	REAL300010765026	1	50	0.0	-65.64	401.45	12.78	-52.86
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=NN=C3CCCN23)C1	REAL300010765027	1	43	0.0	-67.33	336.17	10.97	-56.36
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=NN=C3CCCN23)C1	REAL300010765027	1	43	0.0	-69.91	340.50	11.04	-58.87
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2CCCC3(CCOC3)O2)C1	REAL300010765028	0	52	0.0	-53.59	374.38	9.50	-44.09
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2CCCC3(CCOC3)O2)C1	REAL300010765028	1	52	0.0	-61.45	382.97	9.67	-51.78
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=CN3C=CC=C(F)C3=N2)C1	REAL300010765029	0	43	0.0	-69.64	351.28	12.20	-57.44
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=CN3C=CC=C(F)C3=N2)C1	REAL300010765029	1	43	0.0	-63.16	351.33	12.08	-51.08
CC(C)(C)C1=CN=CC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300010765030	0	51	0.0	-64.78	388.20	12.05	-52.73
CC(C)(C)C1=CN=CC(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300010765030	1	51	0.0	-65.90	389.57	12.09	-53.81
CC(C)(C)C1=CN=CC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300010765031	0	51	0.0	-64.78	388.20	12.05	-52.73
CC(C)(C)C1=CN=CC(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300010765031	1	51	0.0	-65.90	389.57	12.09	-53.81
CC(C1=NC=CS1)[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765032	0	39	0.0	-57.51	318.13	9.17	-48.34
CC(C1=NC=CS1)[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765032	1	39	0.0	-62.06	320.40	9.23	-52.83
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CCOC2=CC=C3OCOC3=C2)C1	REAL300010765033	0	47	0.0	-74.10	373.59	9.96	-64.14
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CCOC2=CC=C3OCOC3=C2)C1	REAL300010765033	1	47	0.0	-73.07	371.96	10.11	-62.96
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=NOC(C3=CC4=CC=CC=C4C=C3)=C2)C1	REAL300010765034	0	52	0.0	-52.12	410.78	14.78	-37.34
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=NOC(C3=CC4=CC=CC=C4C=C3)=C2)C1	REAL300010765034	1	52	0.0	-71.19	421.01	14.96	-56.23
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=NN(CCF)C=C2)C1	REAL300010765035	0	43	0.0	-61.63	350.01	10.33	-51.30
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=NN(CCF)C=C2)C1	REAL300010765035	1	43	0.0	-65.61	348.90	10.26	-55.35
CCC1=NC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=CC(=O)N1	REAL300010765036	0	45	0.0	-68.27	359.62	9.24	-59.03
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CC(C)(C)OCCCCCC[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765136	0	58	0.0	-57.08	427.54	12.65	-44.43
CC(C)(C)OCCCCCC[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765136	1	58	0.0	-66.44	434.57	12.91	-53.53
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CC1=CC(C(F)(F)F)=CC=C1C[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765194	0	46	0.0	-67.09	372.17	13.18	-53.91
CC1=CC(C(F)(F)F)=CC=C1C[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765194	1	46	0.0	-66.34	371.54	13.20	-53.14
CCC1=CC=C(C2=NC(C[N@@H+]3CCC(C4=CC=CC=C4C(=O)[O-])C3)=C(C)O2)C=C1	REAL300010765195	0	55	0.0	-60.30	433.03	12.00	-48.30
CCC1=CC=C(C2=NC(C[N@H+]3CCC(C4=CC=CC=C4C(=O)[O-])C3)=C(C)O2)C=C1	REAL300010765195	1	55	0.0	-61.79	440.03	12.29	-49.50
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2CN(C3=CC=CC=C3)CCO2)C1	REAL300010765196	0	53	0.0	-64.37	398.22	10.50	-53.87
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2CN(C3=CC=CC=C3)CCO2)C1	REAL300010765196	1	53	0.0	-62.30	395.12	10.48	-51.82
COCCCC1=CC=CC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300010765197	0	53	0.0	-65.48	416.05	12.84	-52.64
COCCCC1=CC=CC(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300010765197	1	53	0.0	-64.76	415.92	12.84	-51.92
CC1=CC=C(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300010765198	0	45	0.0	-70.42	361.46	12.74	-57.68
CC1=CC=C(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300010765198	1	45	0.0	-70.96	363.05	12.82	-58.14
CCCCCSCC[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765199	0	49	0.0	-59.74	386.03	12.94	-46.80
CCCCCSCC[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765199	1	49	0.0	-65.06	386.90	12.96	-52.10
CN1C=C(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)C(C(F)(F)F)=N1	REAL300010765200	0	43	0.0	-71.50	357.33	10.25	-61.25
CN1C=C(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)C(C(F)(F)F)=N1	REAL300010765200	1	43	0.0	-60.50	350.84	10.15	-50.35
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=CC(C(F)(F)F)=CS2)C1	REAL300010765201	0	40	0.0	-64.21	347.38	11.74	-52.47
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=CC(C(F)(F)F)=CS2)C1	REAL300010765201	1	40	0.0	-64.65	346.94	11.65	-53.00
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CCC2CCCOC2)C1	REAL300010765202	0	47	0.0	-64.60	351.94	10.19	-54.41
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CCC2CCCOC2)C1	REAL300010765202	1	47	0.0	-67.66	351.28	10.13	-57.53
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2=CC=CN=C2Br)C1	REAL300010765203	0	39	0.0	-61.14	329.43	10.18	-50.96
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2=CC=CN=C2Br)C1	REAL300010765203	1	39	0.0	-60.00	328.96	10.32	-49.68
CC1CCC(CC[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)O1	REAL300010765204	0	47	0.0	-64.91	356.50	10.43	-54.48
CC1CCC(CC[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)O1	REAL300010765204	1	47	0.0	-64.89	356.70	10.44	-54.45
CN1C=C(CC[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)N=N1	REAL300010765205	0	42	0.0	-75.63	335.44	8.82	-66.81
CN1C=C(CC[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)N=N1	REAL300010765205	1	42	0.0	-69.40	335.20	8.79	-60.61
CN1C=C([N+](=O)[O-])C(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=N1	REAL300010765206	1	42	0.0	-61.94	348.80	9.94	-52.00
CN1C=C([N+](=O)[O-])C(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=N1	REAL300010765206	1	42	0.0	-62.03	348.68	9.93	-52.10
COC1=NC(C)=CC(C[N@@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=N1	REAL300010765207	0	45	0.0	-64.99	361.26	6.80	-58.19
COC1=NC(C)=CC(C[N@H+]2CCC(C3=CC=CC=C3C(=O)[O-])C2)=N1	REAL300010765207	1	45	0.0	-52.49	352.79	7.07	-45.42
CC1=CC=C(C2=NC(C[N@@H+]3CCC(C4=CC=CC=C4C(=O)[O-])C3)=CS2)C=C1	REAL300010765208	0	49	0.0	-66.48	405.65	13.07	-53.41
CC1=CC=C(C2=NC(C[N@H+]3CCC(C4=CC=CC=C4C(=O)[O-])C3)=CS2)C=C1	REAL300010765208	1	49	0.0	-61.00	405.00	13.16	-47.84
C=C(Br)CC[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765209	0	37	0.0	-64.84	313.04	10.51	-54.33
C=C(Br)CC[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765209	1	37	0.0	-68.25	313.86	10.50	-57.75
CCCC(C1=CC=CC=C1)[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765210	0	49	0.0	-62.60	373.10	13.56	-49.04
CCCC(C1=CC=CC=C1)[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765210	1	49	0.0	-62.33	373.18	13.53	-48.80
CN1C([N+](=O)[O-])=CN=C1C[N@@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765211	1	42	0.0	-70.22	345.40	11.35	-58.87
CN1C([N+](=O)[O-])=CN=C1C[N@H+]1CCC(C2=CC=CC=C2C(=O)[O-])C1	REAL300010765211	1	42	0.0	-71.62	345.07	11.32	-60.30
O=C([O-])C1=CC=CC=C1C1CC[N@H+](CC2CCC=CCCC2)C1	REAL300010765212	0	50	0.0	-60.74	357.24	12.73	-48.01
O=C([O-])C1=CC=CC=C1C1CC[N@@H+](CC2CCC=CCCC2)C1	REAL300010765212	1	50	0.0	-62.13	359.34	12.79	-49.34
C[NH+](C)CCCS(=O)(=O)N(CCC1=CC=CC=C1)CC(=O)[O-]	REAL300010768166	0	46	0.0	-81.77	373.93	7.74	-74.03
O=C([O-])CN(CCC1=CC=CC=C1)S(=O)(=O)CCC[NH+]1CCCC1	REAL300010768171	0	50	0.0	-54.34	403.06	9.16	-45.18
C[NH+]1CCN(CCCS(=O)(=O)N(CCC2=CC=CC=C2)CC(=O)[O-])CC1	REAL300010768172	0	55	0.0	-82.96	436.53	7.40	-75.56
C[NH+](C)C1(CS(=O)(=O)N(CCC2=CC=CC=C2)CC(=O)[O-])CC1	REAL300010768200	1	47	0.0	-69.93	378.14	8.45	-61.48
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(C)CC(=O)[O-]	REAL300010769016	0	46	0.0	-83.19	367.43	4.04	-79.15
CC(C(=O)[O-])N(C)S(=O)(=O)CCCN1CC[NH+](C)CC1	REAL300010781078	0	45	0.0	-79.36	350.21	3.04	-76.32
CC(C)C[C@@H](NS(=O)(=O)CCC[NH+]1CCCC1)C(=O)[O-]	REAL300010786078	0	46	0.0	-79.97	359.50	5.15	-74.82
CC(C)C[C@@H](NS(=O)(=O)CCCN1CC[NH+](C)CC1)C(=O)[O-]	REAL300010786079	0	51	0.0	-81.04	392.66	3.39	-77.65
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	REAL300010787011	0	47	0.0	-90.34	369.61	6.09	-84.25
CC[C@@H](NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300010790650	0	46	0.0	-84.81	369.55	4.14	-80.67
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCOCC1C(=O)[O-]	REAL300010804420	0	48	0.0	-73.50	371.49	4.70	-68.80
C[NH+]1CCN(CCCS(=O)(=O)N2CCC[C@@H]2C(=O)[O-])CC1	REAL300010806072	0	46	0.0	-86.52	357.86	4.18	-82.34
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300010807031	0	50	0.0	-81.35	394.36	5.75	-75.60
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1[C@H](C)CC[C@@H]1C(=O)[O-]	REAL300010844598	0	50	0.0	-92.14	390.62	6.44	-85.70
C[NH+](C)CCCS(=O)(=O)N1CCC(N2CC(C(=O)[O-])CC2=O)CC1	REAL300010847002	0	51	0.0	-68.51	396.86	5.58	-62.93
O=C([O-])C1CC(=O)N(C2CCN(S(=O)(=O)CCC[NH+]3CCCC3)CC2)C1	REAL300010847004	0	55	0.0	-66.94	422.78	6.80	-60.14
C[NH+](C)C1(CS(=O)(=O)N2CCC(N3CC(C(=O)[O-])CC3=O)CC2)CC1	REAL300010847019	1	52	0.0	-71.15	391.65	6.24	-64.91
CN1N=CC=C1C(NS(=O)(=O)CCC[NH+](C)C)C(=O)[O-]	REAL300010858046	0	40	0.0	-56.25	336.47	2.57	-53.68
CN1N=CC=C1C(NS(=O)(=O)CCC[NH+]1CCCC1)C(=O)[O-]	REAL300010858054	0	44	0.0	-53.97	362.34	3.75	-50.22
CN1N=CC=C1C(NS(=O)(=O)CCCN1CC[NH+](C)CC1)C(=O)[O-]	REAL300010858055	0	49	0.0	-61.47	394.88	2.01	-59.46
CN1N=CC=C1C(NS(=O)(=O)CC1([NH+](C)C)CC1)C(=O)[O-]	REAL300010858089	1	41	0.0	-48.54	334.47	3.06	-45.48
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])C1	REAL300010894487	0	50	0.0	-73.75	388.83	6.19	-67.56
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(C)(C)CC(=O)[O-]	REAL300010936268	0	49	0.0	-73.43	369.13	3.95	-69.48
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC[NH+]1CCCC1	REAL300010953015	0	44	0.0	-86.28	341.43	6.54	-79.74
C[NH+]1CCN(CCCS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300010953016	0	49	0.0	-85.37	370.81	4.61	-80.76
C[NH+](C)C1(CS(=O)(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)CC1	REAL300010975027	1	45	0.0	-62.65	342.05	6.51	-56.14
CC1=CC2=C(NCC3=CC=CC=C3C3=CN(C)N=C3)C(C(=O)[O-])=C[NH+]=C2C(C)=C1	REAL300011087011	0	51	0.0	-41.75	400.87	11.16	-30.59
CC1=CC2=C(NCC3=CC=CC=C3C3=CN(C)N=C3)C(C(=O)[O-])=C[NH+]=C2C=C1	REAL300011087012	0	48	0.0	-44.65	382.47	10.36	-34.29
CC1=C(C)C2=[NH+]C=C(C(=O)[O-])C(NCC3=CC=CC=C3C3=CN(C)N=C3)=C2C=C1	REAL300011087013	0	51	0.0	-43.00	398.09	10.78	-32.22
COC1=CC2=C(NCC3=CC=CC=C3C3=CN(C)N=C3)C(C(=O)[O-])=C[NH+]=C2C=C1	REAL300011087014	0	49	0.0	-37.12	384.44	9.00	-28.12
CC1=CC=CC2=C(NCC3=CC=CC=C3C3=CN(C)N=C3)C(C(=O)[O-])=C[NH+]=C12	REAL300011087015	0	48	0.0	-43.83	381.36	10.24	-33.59
CN1C=C(C2=CC=CC=C2CNC2=CC=[NH+]C=C2C(=O)[O-])C=N1	REAL300011087018	0	39	0.0	-45.30	321.33	8.41	-36.89
CN1C=C(C2=CC=CC=C2CNC2=CC(C(=O)[O-])=CC=[NH+]2)C=N1	REAL300011087033	1	39	0.0	-49.17	326.37	9.01	-40.16
CC1=[NH+]C(NCC2=CC=CC=C2C2=CN(C)N=C2)=CC=C1C(=O)[O-]	REAL300011087035	1	42	0.0	-42.08	341.86	9.46	-32.62
CN1C=C(C2=CC=CC=C2CNC2=CC=[NH+]C=C2C(=O)[O-])C=N1	REAL300011087042	0	39	0.0	-45.30	321.33	8.41	-36.89
CN1C=C(C2=CC=CC=C2CNC2=CC=[NH+]C(C(=O)[O-])=C2)C=N1	REAL300011087043	0	39	0.0	-37.88	326.39	8.12	-29.76
CC1=CC=C(C(=O)[O-])C(NCC2=CC=CC=C2C2=CN(C)N=C2)=[NH+]1	REAL300011087044	1	42	0.0	-42.82	341.49	9.98	-32.84
O=C([O-])C1=C(N2CC[NH+](CC3CCOC3)CC2)C2=CC=CC=C2N=N1	REAL300011087045	0	47	0.0	-76.35	350.00	7.08	-69.27
O=C([O-])C1=CC(N2CC[NH+](CC3CCOC3)CC2)=CC=C1[N+](=O)[O-]	REAL300011087046	0	45	0.0	-88.38	346.45	8.04	-80.34
CC1=C(C(=O)[O-])SC2=NC(C)=NC(N3CC[NH+](CC4CCOC4)CC3)=C12	REAL300011087047	0	50	0.0	-74.80	389.44	9.09	-65.71
CC1=C(C(=O)[O-])SC2=NC=NC(N3CC[NH+](CC4CCOC4)CC3)=C12	REAL300011087048	0	47	0.0	-74.17	367.81	9.16	-65.01
NS(=O)(=O)C1=CC=C(N2CC[NH+](CC3CCOC3)CC2)C(C(=O)[O-])=C1	REAL300011087049	0	48	0.0	-70.86	377.74	3.12	-67.74
COC1=CC=CC2=C(N3CC[NH+](CC4CCOC4)CC3)C(C(=O)[O-])=CN=C12	REAL300011087050	0	52	0.0	-69.81	383.23	7.51	-62.30
CC1=CC2=C(N3CC[NH+](CC4CCOC4)CC3)C(C(=O)[O-])=CN=C2C(C)=C1	REAL300011087051	1	54	0.0	-67.71	396.33	9.59	-58.12
CC1=CC2=C(N3CC[NH+](CC4CCOC4)CC3)C(C(=O)[O-])=CN=C2C=C1	REAL300011087052	1	51	0.0	-66.19	375.33	8.78	-57.41
COC1=CC2=C(N3CC[NH+](CC4CCOC4)CC3)C(C(=O)[O-])=CN=C2C=C1	REAL300011087054	1	52	0.0	-61.25	383.45	7.42	-53.83
CC1=CC=CC2=C(N3CC[NH+](CC4CCOC4)CC3)C(C(=O)[O-])=CN=C12	REAL300011087055	1	51	0.0	-66.40	373.98	8.98	-57.42
O=C([O-])C1=CC=NC(N2CC[NH+](CC3CCOC3)CC2)=C1[N+](=O)[O-]	REAL300011087057	0	44	0.0	-73.17	351.04	7.50	-65.67
O=C([O-])CC1=CC=C(N2CC[NH+](CC3CCOC3)CC2)C([N+](=O)[O-])=C1	REAL300011087058	0	48	0.0	-77.92	374.06	9.64	-68.28
CC1=C(C(=O)[O-])C(N2CC[NH+](CC3CCOC3)CC2)=NC2=CC=CC=C21	REAL300011087059	0	51	0.0	-61.27	386.86	9.18	-52.09
CC1=CC(N2CC[NH+](CC3CCOC3)CC2)=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300011087060	0	48	0.0	-68.99	367.40	9.34	-59.65
O=C([O-])C1=CC=C([N+](=O)[O-])C(N2CC[NH+](CC3CCOC3)CC2)=N1	REAL300011087061	0	44	0.0	-62.05	350.30	7.87	-54.18
CC1=CC(C(=O)[O-])=C([N+](=O)[O-])C(N2CC[NH+](CC3CCOC3)CC2)=N1	REAL300011087062	0	47	0.0	-73.07	372.65	8.11	-64.96
O=C([O-])C1=CN=C(N2CC[NH+](CC3CCOC3)CC2)C([N+](=O)[O-])=C1	REAL300011087063	0	44	0.0	-71.15	348.15	7.88	-63.27
O=C([O-])C1=CC2=NC=NC(N3CC[NH+](CC4CCOC4)CC3)=C2C=C1	REAL300011087064	0	47	0.0	-82.37	363.18	8.53	-73.84
O=C([O-])C1=CC=CC([N+](=O)[O-])=C1N1CC[NH+](CC2CCOC2)CC1	REAL300011087065	0	45	0.0	-49.37	340.47	8.38	-40.99
CC1=NC(N2CC[NH+](CC3CCOC3)CC2)=CC=C1C(=O)[O-]	REAL300011087066	0	45	0.0	-74.80	336.14	6.83	-67.97
O=C([O-])C1=CN=C(N2CC[NH+](CC3CCOC3)CC2)C([N+](=O)[O-])=C1	REAL300011087067	0	44	0.0	-71.15	348.15	7.88	-63.27
CC1=NC(N2CC[NH+](CC3CCOC3)CC2)=NC=C1C(=O)[O-]	REAL300011087068	0	44	0.0	-68.45	332.92	7.06	-61.39
O=C([O-])C1=CC=C(C(F)(F)F)N=C1N1CC[NH+](CC2CCOC2)CC1	REAL300011087069	0	45	0.0	-51.24	361.66	8.28	-42.96
O=C([O-])CC1=CC=C(N2CC[NH+](CC3CCOC3)CC2)C([N+](=O)[O-])=C1	REAL300011087070	0	48	0.0	-77.92	374.06	9.64	-68.28
CC1=CC=C(C(=O)[O-])C(N2CC[NH+](CC3CCOC3)CC2)=N1	REAL300011087071	0	45	0.0	-57.38	342.78	7.79	-49.59
C=CCC1(C(=O)[O-])CN(C2=NC(NCCO)=[NH+]C(NC(C)C)=N2)CCO1	REAL300011261003	0	52	0.0	-55.20	407.68	8.12	-47.08
C=CCC1(C(=O)[O-])CN(C2=[NH+]C(NCCO)=NC(NC(C)C)=N2)CCO1	REAL300011261003	1	52	0.0	-52.86	408.79	8.19	-44.67
C=CCC1(C(=O)[O-])CN(C2=NC(NCCO)=NC(NC(C)C)=[NH+]2)CCO1	REAL300011261003	1	52	0.0	-52.38	408.12	8.18	-44.20
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C=CCC1(C(=O)[O-])CN(C2=CC(NC3CCCOC3C(C)C)=[NH+]C=N2)CCO1	REAL300011261007	0	58	0.0	-61.81	430.81	9.61	-52.20
C=CCC1(C(=O)[O-])CN(C2=CC(NC3CCCOC3C(C)C)=NC=[NH+]2)CCO1	REAL300011261007	1	58	0.0	-52.70	431.82	9.11	-43.59
C=CCC1(C(=O)[O-])CN(C2=CC(C(F)(F)F)=CC=[NH+]2)CCO1	REAL300011261056	1	37	0.0	-65.23	311.24	7.16	-58.07
C=CCC1(C(=O)[O-])CN(C2=[NH+]C=CC3=CC=C(C)C=C32)CCO1	REAL300011261080	1	43	0.0	-49.96	332.32	9.49	-40.47
C=CCC1(C(=O)[O-])CN(C2=[NH+]C=CC3=CC=CC(C)=C32)CCO1	REAL300011261084	1	43	0.0	-51.41	324.70	10.80	-40.61
C=CCC1(C(=O)[O-])CN(C2=[NH+]C=CC(N3CC4=CC=CC=C4C3)=N2)CCO1	REAL300011261091	0	49	0.0	-67.42	384.58	10.36	-57.06
C=CCC1(C(=O)[O-])CN(C2=C3C=CNC3=NC(C3CC3)=[NH+]2)CCO1	REAL300011261095	0	44	0.0	-44.08	343.76	8.62	-35.46
C=CCC1(C(=O)[O-])CN(C2=CC(N3CCC(C)(O)CC3)=[NH+]C=N2)CCO1	REAL300011261099	0	52	0.0	-59.81	389.85	5.45	-54.36
C=CCC1(C(=O)[O-])CN(C2=CC(N3CCC(C)(O)CC3)=NC=[NH+]2)CCO1	REAL300011261099	1	52	0.0	-50.02	388.96	5.94	-44.08
C=CCC1(C(=O)[O-])CN(C2=NC(C3CC3)=[NH+]C(C)=C2OC)CCO1	REAL300011261102	1	47	0.0	-60.33	372.72	8.03	-52.30
C=CCC1(C(=O)[O-])CN(C2=C3SC=CC3=[NH+]C=C2)CCO1	REAL300011261107	1	37	0.0	-56.76	300.27	6.14	-50.62
COC1=CC(CNC2=C(C(=O)[O-])C=[NH+]C3=C(C)C=C(C)C=C23)=CC=C1Cl	REAL300011261125	0	45	0.0	-39.70	379.12	10.14	-29.56
COC1=CC(CNC2=C(C(=O)[O-])C=[NH+]C3=CC=C(C)C=C32)=CC=C1Cl	REAL300011261126	0	42	0.0	-41.75	361.29	9.39	-32.36
COC1=CC(CNC2=C(C(=O)[O-])C=[NH+]C3=C(C)C(C)=CC=C23)=CC=C1Cl	REAL300011261127	0	45	0.0	-39.78	373.70	9.98	-29.80
COC1=CC2=C(NCC3=CC=C(Cl)C(OC)=C3)C(C(=O)[O-])=C[NH+]=C2C=C1	REAL300011261128	0	43	0.0	-42.51	368.66	8.00	-34.51
COC1=CC(CNC2=C(C(=O)[O-])C=[NH+]C3=C(C)C=CC=C23)=CC=C1Cl	REAL300011261129	0	42	0.0	-40.80	357.83	9.50	-31.30
COC1=CC(CNC2=C(C(=O)[O-])C=[NH+]C3=CC4=C(C=C32)OCO4)=CC=C1Cl	REAL300011261130	0	42	0.0	-40.69	365.57	7.37	-33.32
COC1=CC(CNC2=CC=C(C(=O)[O-])C(C)=[NH+]2)=CC=C1Cl	REAL300011261140	1	36	0.0	-44.63	312.86	7.54	-37.09
COC1=CC(CNC2=[NH+]C(C)=CC=C2C(=O)[O-])=CC=C1Cl	REAL300011261145	1	36	0.0	-42.86	313.48	8.07	-34.79
O=C([O-])C(=O)NC1CCC[N@@H+](CC2=CC(Cl)=CC=C2O)C1	REAL300011487002	0	38	0.0	-63.73	314.27	5.77	-57.96
O=C([O-])C(=O)NC1CCC[N@H+](CC2=CC(Cl)=CC=C2O)C1	REAL300011487002	1	38	0.0	-63.70	323.86	5.09	-58.61
O=C([O-])C(=O)NCCCC[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300011487003	0	49	0.0	-67.52	379.35	10.14	-57.38
O=C([O-])C(=O)NCCCOC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300011487009	0	47	0.0	-69.22	373.36	8.10	-61.12
CCC(NC(=O)C(=O)[O-])C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300011487010	1	44	0.0	-61.70	330.17	6.91	-54.79
CCC(NC(=O)C(=O)[O-])C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300011487010	1	44	0.0	-62.07	330.78	6.91	-55.16
COC1=CC=C(C[NH+]2CCC(CNC(=O)C(=O)[O-])CC2)C=C1	REAL300011487014	0	44	0.0	-70.81	345.78	7.33	-63.48
O=C([O-])C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300011487024	1	43	0.0	-65.61	334.85	6.64	-58.97
O=C([O-])C(=O)N1CCC(C(=O)NCCC[NH+]2CCCCC2)CC1	REAL300011487029	0	50	0.0	-77.37	373.64	7.01	-70.36
O=C([O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300011487047	0	45	0.0	-68.90	350.19	6.86	-62.04
COC1=CC=CC=C1C(CNC(=O)C(=O)[O-])[NH+]1CCCCC1	REAL300011487055	0	44	0.0	-49.72	333.98	8.22	-41.50
CN(CCC1CC[NH+](C2CCN(C)CC2)CC1)C(=O)C(=O)[O-]	REAL300011487068	0	51	0.0	-63.65	363.65	7.27	-56.38
O=C([O-])C(=O)N1CCC2(C1)CCC[N@H+](CC1=CC=CC=C1)C2	REAL300011487105	0	44	0.0	-62.09	330.74	9.79	-52.30
O=C([O-])C(=O)N1CCC2(C1)CCC[N@@H+](CC1=CC=CC=C1)C2	REAL300011487105	1	44	0.0	-73.56	330.65	9.79	-63.77
O=C([O-])C(=O)N1CCC2C(CCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300011487117	0	44	0.0	-61.39	316.10	9.08	-52.31
O=C([O-])C(=O)N1CCC2C(CCC[N@H+]2CC2=CC=CC=C2)C1	REAL300011487117	1	44	0.0	-61.56	326.67	9.61	-51.95
CC[NH+](CC)CCOCCN(CC1=CC=CC=C1)C(=O)C(=O)[O-]	REAL300011487146	0	49	0.0	-40.77	366.53	10.43	-30.34
O=C([O-])C(=O)NCC1CC[NH+](CC2=CC=CC=C2Cl)CC1	REAL300011487155	0	40	0.0	-64.16	329.83	8.47	-55.69
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(=O)[O-])C=C2F)CC1	REAL300011487156	0	42	0.0	-68.77	338.63	6.31	-62.46
CN(C(=O)C(=O)[O-])C1CC[NH+](CC(=O)N2CCN(C)CC2)CC1	REAL300011487160	1	49	0.0	-70.37	358.73	5.21	-65.16
O=C([O-])C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300011487164	1	37	0.0	-70.92	317.41	7.91	-63.01
O=C([O-])C(=O)N1CCC2(CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300011487174	0	44	0.0	-67.70	328.75	9.39	-58.31
O=C([O-])C(=O)N1CCC2(CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300011487174	1	44	0.0	-70.20	329.24	9.47	-60.73
CCC[NH+]1CCN(C2=CC=C(NC(=O)C(=O)[O-])C=C2Cl)CC1	REAL300011487178	0	42	0.0	-71.12	344.02	7.53	-63.59
O=C([O-])C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300011487179	0	45	0.0	-71.80	358.99	8.07	-63.73
O=C([O-])C(=O)NC1=CC=CC(N2CC[NH+](CC3CC3)CC2)=C1	REAL300011487180	0	43	0.0	-67.52	336.03	7.37	-60.15
COC1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1NC(=O)C(=O)[O-]	REAL300011487186	1	42	0.0	-86.60	332.96	5.19	-81.41
C[NH+](C)C(CNC(=O)C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300011487205	0	36	0.0	-66.92	307.22	7.13	-59.79
CC(=O)N1CC[NH+](CC2=CC=C(NC(=O)C(=O)[O-])C=C2)CC1	REAL300011487206	1	41	0.0	-77.28	328.14	6.66	-70.62
CN(CCN1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)C(=O)[O-]	REAL300011487212	0	45	0.0	-65.14	345.69	7.31	-57.83
O=C([O-])C(=O)NCC1([NH+]2CCN(C3=CC=CC=C3)CC2)CCOCC1	REAL300011487224	0	50	0.0	-58.85	354.63	6.30	-52.55
CC(=O)NC1=CC=C(C[NH+]2CCC(NC(=O)C(=O)[O-])CC2)C=C1	REAL300011487229	0	44	0.0	-72.14	352.47	6.17	-65.97
CC(C1=CC=C(S(C)(=O)=O)C=C1)[NH+]1CCC(NC(=O)C(=O)[O-])CC1	REAL300011487233	0	46	0.0	-75.74	372.59	5.48	-70.26
O=C([O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)C2CCCCC21	REAL300011487244	0	44	0.0	-54.25	310.36	8.76	-45.49
O=C([O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C2CCCCC21	REAL300011487244	1	44	0.0	-55.80	310.69	8.90	-46.90
O=C([O-])C(=O)NC1CC2CCCC(C1)[NH+]2CC1=CC=CC=C1	REAL300011487251	0	44	0.0	-64.81	322.87	8.30	-56.51
O=C([O-])C(=O)N(CC1=CC=NC=C1)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300011487252	0	49	0.0	-38.53	361.81	10.57	-27.96
O=C([O-])C(=O)N(CC1=CC=NC=C1)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300011487252	1	49	0.0	-48.23	363.23	10.63	-37.60
O=C([O-])C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300011487259	0	44	0.0	-71.39	331.00	9.57	-61.82
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C(=O)[O-])C=C2)CC1	REAL300011487333	0	45	0.0	-72.55	341.16	7.27	-65.28
CC1=CC=CC(N2CC[NH+](CC3=CC=C(NC(=O)C(=O)[O-])C=C3)CC2)=C1	REAL300011487347	0	49	0.0	-72.39	382.65	9.32	-63.07
CCOC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C(=O)[O-]	REAL300011487357	0	43	0.0	-75.63	334.54	5.45	-70.18
O=C([O-])C(=O)N1CCN(C2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300011487360	0	46	0.0	-68.49	347.15	7.52	-60.97
O=C([O-])C(=O)N1CCN(C2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300011487360	1	46	0.0	-66.62	343.89	7.27	-59.35
O=C([O-])C(=O)NC1CC[NH+](CC2=COC(C3=CC=CC=C3)=N2)CC1	REAL300011487369	1	43	0.0	-70.46	353.76	6.18	-64.28
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C(=O)[O-])C=C2F)CC1	REAL300011487381	0	42	0.0	-66.95	322.60	6.32	-60.63
CC1=CC(NC(=O)C(=O)[O-])=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300011487406	0	45	0.0	-68.52	340.88	6.98	-61.54
C[NH+]1CCN(C(=O)CC2=CC=C(NC(=O)C(=O)[O-])C=C2)CC1	REAL300011487423	1	41	0.0	-85.15	332.05	6.86	-78.29
O=C([O-])C(=O)NC1=CC=CC(N2CC[NH+](CCC3=CC=CC=C3)CC2)=C1	REAL300011487460	0	49	0.0	-71.12	383.85	9.58	-61.54
CC(C)[N@@H+](CC1=CC=C(NC(=O)C(=O)[O-])C=C1)CC1CCCCO1	REAL300011487492	0	50	0.0	-66.12	363.13	8.39	-57.73
CC(C)[N@H+](CC1=CC=C(NC(=O)C(=O)[O-])C=C1)CC1CCCCO1	REAL300011487492	1	50	0.0	-66.33	366.33	8.56	-57.77
O=C([O-])C(=O)N1CCCCCC1C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300011487497	0	53	0.0	-56.00	376.37	11.97	-44.03
O=C([O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300011487501	0	44	0.0	-62.07	361.20	10.35	-51.72
O=C([O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300011487501	1	44	0.0	-68.38	362.14	10.15	-58.23
O=C([O-])C(=O)NC1CC[NH+](CC2=CC=CC(Br)=C2)CC1	REAL300011487506	1	37	0.0	-69.83	317.70	7.96	-61.87
NC(=O)C1CC[NH+](CC2=CC=C(CNC(=O)C(=O)[O-])C=C2)CC1	REAL300011487511	0	44	0.0	-81.25	354.55	4.68	-76.57
CC#CCC([NH2+]CC1=CC=CC=C1OC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300011836001	0	42	0.0	-29.02	386.71	11.95	-17.07
CC#CCC([NH2+]CC1=CC(F)=CC=C1OC1=CC=C(F)C=C1Cl)C(=O)[O-]	REAL300011836002	0	42	0.0	-27.67	382.47	11.63	-16.04
CC#CCC([NH2+]CC1=CC(F)=CC=C1OC1=CC=C(SC)C=C1)C(=O)[O-]	REAL300011836003	0	46	0.0	-29.64	398.17	11.91	-17.73
CC#CCC([NH2+]CC1=CC=C(Cl)C=C1OC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300011836004	0	42	0.0	-31.61	392.77	12.01	-19.60
CC#CCC([NH2+]CC1=C(C)N(C2=CC=CC=C2C)N=C1C)C(=O)[O-]	REAL300011836005	0	47	0.0	-28.79	381.40	11.07	-17.72
CC#CCC([NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1)C(=O)[O-]	REAL300011836009	0	39	0.0	-38.35	343.36	4.67	-33.68
CC#CCC([NH2+]CC(C)(C)CN(C)CC1=CC=CC=C1)C(=O)[O-]	REAL300011836010	0	51	0.0	-28.16	387.82	10.16	-18.00
CC#CCC([NH2+]CC1=CC=C(OCCN2C=CN=C2)C(Cl)=C1)C(=O)[O-]	REAL300011836011	0	45	0.0	-34.08	395.33	11.45	-22.63
CC#CCC([NH2+]CC1=C(C(C)C)N=C2SC(C)=NN21)C(=O)[O-]	REAL300011836012	0	42	0.0	-32.78	362.37	8.53	-24.25
CC#CCC([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300011836013	0	36	0.0	-28.43	319.80	8.99	-19.44
CC#CCC([NH2+]CC1=CC=C(OC)C=C1OCC1=CC=CN=C1)C(=O)[O-]	REAL300011836014	0	48	0.0	-33.82	400.27	8.92	-24.90
CC#CCC([NH2+]CC1=CC=C(N(C)C)C=C1C(F)(F)F)C(=O)[O-]	REAL300011836016	0	42	0.0	-31.32	347.10	9.53	-21.79
CC#CCC([NH2+]CC(C)=CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300011836017	0	41	0.0	-27.08	348.30	10.69	-16.39
CC#CCC([NH2+]CC1=C(Cl)N(C2=CC=CC=N2)N=C1C)C(=O)[O-]	REAL300011836018	0	40	0.0	-32.45	354.12	9.57	-22.88
CC#CCC([NH2+]CC1=CC=C2C(=C1)CCN2CC1=CC=CC=C1)C(=O)[O-]	REAL300011836019	0	50	0.0	-29.74	403.14	11.56	-18.18
CC#CCC([NH2+]CC1=C(Cl)N=C2C=C(Cl)C=CN21)C(=O)[O-]	REAL300011836020	0	34	0.0	-34.10	325.97	9.40	-24.70
CC#CCC([NH2+]CC1=CN(C2=CC=CC=C2Br)N=N1)C(=O)[O-]	REAL300011836021	0	37	0.0	-40.17	332.92	8.46	-31.71
CC#CCC([NH2+]CC1=CN2C=CC(Br)=CC2=N1)C(=O)[O-]	REAL300011836022	0	34	0.0	-27.19	314.34	9.18	-18.01
CC#CCC([NH2+]CC(C)=CC1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300011836023	0	42	0.0	-31.03	352.69	9.46	-21.57
CC#CCC([NH2+]CC1=CC(I)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300011836024	0	33	0.0	-34.97	322.05	9.83	-25.14
CC#CCC([NH2+]CC(C)=CC1=CC=CC=C1COC)C(=O)[O-]	REAL300011836025	0	45	0.0	-29.77	363.00	9.60	-20.17
CC#CCC([NH2+]CC1=CN(C2=CC=C(OC)C=C2)N=C1)C(=O)[O-]	REAL300011836026	0	42	0.0	-34.65	353.05	8.52	-26.13
CC#CCC([NH2+]CC1=CC=C(N(C)CC2=CC=CS2)C=C1)C(=O)[O-]	REAL300011836027	0	46	0.0	-29.21	387.94	11.48	-17.73
CC#CCC([NH2+]CC1=CC=C(N2CCCCC2)C(Br)=C1)C(=O)[O-]	REAL300011836028	0	46	0.0	-30.79	383.59	10.52	-20.27
CC#CCC([NH2+]CC1=CC=C(S(C)(=O)=O)S1)C(=O)[O-]	REAL300011836029	0	34	0.0	-36.99	316.99	4.67	-32.32
CC#CCC([NH2+]CC1=C(C2=CC=CC=C2)N(C2CCCC2)N=C1)C(=O)[O-]	REAL300011836030	0	51	0.0	-27.38	409.34	12.01	-15.37
CC#CCC([NH2+]CC1=CC=C(S(N)(=O)=O)C=C1F)C(=O)[O-]	REAL300011836031	0	36	0.0	-32.71	323.43	3.02	-29.69
CC#CCC([NH2+]CC1=CN=CC(Br)=C1C)C(=O)[O-]	REAL300011836032	0	33	0.0	-27.89	291.39	7.32	-20.57
CC#CCC([NH2+]CC1=CC2=C(OCO2)C(C2=CC=C(OC)N=C2)=C1)C(=O)[O-]	REAL300011836033	0	47	0.0	-35.15	398.64	7.05	-28.10
CC#CCC([NH2+]CC1=C(OC2=CC=C(F)C=C2)N=C2C=CC=CN21)C(=O)[O-]	REAL300011836034	0	45	0.0	-27.30	383.75	11.15	-16.15
CC#CCC([NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1)C(=O)[O-]	REAL300011836035	0	51	0.0	-30.67	406.08	6.92	-23.75
CC#CCC([NH2+]CC(CC(F)F)NC(=O)OC(C)(C)C)C(=O)[O-]	REAL300011836036	0	47	0.0	-33.78	374.96	6.85	-26.93
CC#CCC([NH2+]CC1=CC=CC(C)=C1Br)C(=O)[O-]	REAL300011836038	0	34	0.0	-23.48	300.55	9.17	-14.31
CC#CCC([NH2+]CC1=CC=CC(OC2=CC=C(F)C=C2)=C1)C(=O)[O-]	REAL300011836039	0	42	0.0	-30.40	359.02	10.90	-19.50
CC#CCC([NH2+]CC1=CC=CC=C1N1CCCCC1)C(=O)[O-]	REAL300011836040	0	46	0.0	-23.15	351.85	9.81	-13.34
CC#CCC([NH2+]CC1=CC(Br)=CC=C1Br)C(=O)[O-]	REAL300011836041	0	31	0.0	-25.46	298.48	9.08	-16.38
CC#CCC([NH2+]CC1=CC=C(Cl)C(C)=C1Cl)C(=O)[O-]	REAL300011836042	0	34	0.0	-23.98	311.55	9.52	-14.46
CC#CCC([NH2+]CC1=CC(C)=C(I)C=C1C)C(=O)[O-]	REAL300011836043	0	37	0.0	-27.68	326.79	10.23	-17.45