CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)=C1	REAL250004727441	0	42	0.0	-41.60	329.92	3.92	-37.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)=C1	REAL250004727715	0	40	0.0	-44.00	321.22	4.04	-39.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)=C1	REAL250004727715	1	40	0.0	-44.09	321.22	4.04	-40.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)=C1	REAL250004727782	0	40	0.0	-58.37	331.43	3.98	-54.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)S1	REAL250004728093	1	32	0.0	-45.64	303.02	3.70	-41.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)C=C1	REAL250004736873	0	42	0.0	-41.28	329.92	3.93	-37.35
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004737010	1	35	0.0	-45.97	310.61	4.56	-41.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C=C1	REAL250004737147	0	40	0.0	-55.37	327.43	3.84	-51.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C=C1	REAL250004737147	1	40	0.0	-43.79	321.21	4.05	-39.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C=C1	REAL250004737214	0	40	0.0	-58.06	331.44	3.98	-54.08
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004758212	1	41	0.0	-44.43	332.54	5.55	-38.88
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807708	1	33	0.0	-53.11	301.18	3.80	-49.31
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807805	0	41	0.0	-49.43	324.81	3.41	-46.02
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250004807805	1	41	0.0	-48.30	325.44	3.40	-44.90
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807946	0	38	0.0	-49.87	311.80	3.24	-46.63
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004807946	1	38	0.0	-62.61	318.02	3.08	-59.53
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004808065	0	38	0.0	-65.82	322.09	3.20	-62.62
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004808077	0	41	0.0	-60.04	335.68	3.74	-56.30
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250004808077	1	41	0.0	-60.04	335.68	3.74	-56.30
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004813149	1	32	0.0	-71.29	299.01	4.66	-66.63
CCC(C(=O)[N-]S(=O)(=O)CCCC#N)[NH+](CC)CC	REAL250004813181	0	42	0.0	-41.24	332.09	3.36	-37.88
N#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004813266	0	41	0.0	-61.67	341.06	4.13	-57.54
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)[NH+](C)C	REAL250004813279	0	39	0.0	-46.63	310.87	2.61	-44.02
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004813338	0	32	0.0	-63.26	298.75	4.66	-58.60
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813606	1	32	0.0	-49.95	296.03	3.44	-46.51
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004813701	0	41	0.0	-62.48	325.34	3.24	-59.24
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813769	0	40	0.0	-44.19	324.35	3.10	-41.09
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004813769	1	40	0.0	-45.41	325.28	3.15	-42.26
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813996	0	37	0.0	-58.53	311.81	2.68	-55.85
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004813996	1	37	0.0	-46.01	305.59	2.86	-43.15
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814191	0	37	0.0	-61.13	315.87	2.81	-58.32
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004814215	0	37	0.0	-70.16	333.16	3.02	-67.14
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814216	0	40	0.0	-55.89	329.46	3.34	-52.55
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004814216	1	40	0.0	-55.89	329.46	3.34	-52.55
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250004814908	1	35	0.0	-40.09	304.36	3.90	-36.19
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815116	0	40	0.0	-48.23	320.14	3.16	-45.07
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815116	1	40	0.0	-48.19	320.13	3.17	-45.02
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250004815214	0	40	0.0	-50.65	324.16	3.29	-47.36
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834849	1	34	0.0	-44.68	305.80	2.72	-41.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C=N1	REAL250004834981	0	39	0.0	-42.41	316.41	2.21	-40.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C=N1	REAL250004834981	1	39	0.0	-42.82	316.40	2.20	-40.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C=N1	REAL250004835046	0	39	0.0	-55.91	326.78	2.15	-53.76
CC#CCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004836701	1	30	0.0	-67.87	284.26	4.83	-63.04
CC#CCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004836744	0	40	0.0	-38.51	317.63	3.48	-35.03
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004836822	0	41	0.0	-42.52	324.57	3.99	-38.53
CC#CCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004836822	1	41	0.0	-41.47	332.81	4.23	-37.24
CC#CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)CCCCCC	REAL250004836837	0	43	0.0	-42.34	355.24	4.99	-37.35
CC#CCS(=O)(=O)[N-]C(=O)C[N@H+](C)CCCCCC	REAL250004836837	1	43	0.0	-42.32	355.25	4.99	-37.33
CC#CCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004836861	0	39	0.0	-58.53	326.31	4.31	-54.22
CC#CCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004836880	0	37	0.0	-42.03	298.01	2.89	-39.14
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004836939	0	38	0.0	-69.47	331.97	4.84	-64.63
CC#CCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004836968	0	30	0.0	-60.18	284.00	4.83	-55.35
CC#CCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004837350	1	30	0.0	-47.06	281.28	3.61	-43.45
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004837944	0	35	0.0	-44.03	290.84	3.04	-40.99
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004837944	1	35	0.0	-55.90	297.06	2.86	-53.04
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004838232	0	35	0.0	-58.48	301.08	2.99	-55.49
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004838237	0	41	0.0	-54.58	324.81	3.90	-50.68
CC#CCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004838264	0	35	0.0	-67.19	318.42	3.19	-64.00
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004838265	0	38	0.0	-53.25	314.71	3.51	-49.74
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004838265	1	38	0.0	-53.25	314.71	3.51	-49.74
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004838268	0	41	0.0	-53.15	336.20	4.28	-48.87
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004838268	1	41	0.0	-53.15	336.20	4.28	-48.87
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004838269	0	42	0.0	-44.16	334.81	4.76	-39.40
CC#CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004838269	1	42	0.0	-44.16	334.81	4.76	-39.40
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004839057	1	30	0.0	-64.52	283.94	4.66	-59.86
C#CCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004839100	0	40	0.0	-34.84	316.56	3.39	-31.45
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004839178	0	41	0.0	-38.96	324.24	3.82	-35.14
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004839178	1	41	0.0	-38.06	332.48	4.06	-34.00
C#CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)CCCCCC	REAL250004839193	0	43	0.0	-38.81	354.92	4.81	-34.00
C#CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)CCCCCC	REAL250004839193	1	43	0.0	-38.80	354.92	4.81	-33.99
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004839217	0	39	0.0	-55.05	325.98	4.14	-50.91
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004839236	0	37	0.0	-39.99	295.41	2.61	-37.38
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004839295	0	38	0.0	-66.40	331.59	4.68	-61.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004839324	0	30	0.0	-57.02	283.68	4.66	-52.36
C[N@H+](CC(=O)[N-]S(=O)(=O)CCC#N)C1CCSC1	REAL250004845849	1	35	0.0	-39.80	305.49	2.51	-37.29
C[N@@H+](CC(=O)[N-]S(=O)(=O)CCC#N)C1CCSC1	REAL250004845849	1	35	0.0	-40.68	304.11	2.50	-38.18
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)C=CC2=C[NH+]=CN21	REAL250004845862	0	32	0.0	-58.37	297.09	4.04	-54.33
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004845904	1	29	0.0	-61.83	277.51	3.88	-57.95
CCC(C(=O)[N-]S(=O)(=O)CCC#N)[NH+](CC)CC	REAL250004845946	0	39	0.0	-33.85	310.01	2.62	-31.23
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846021	0	40	0.0	-37.56	317.80	3.04	-34.52
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846021	1	40	0.0	-37.00	326.06	3.28	-33.72
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846035	0	42	0.0	-38.09	348.49	4.03	-34.06
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846035	1	42	0.0	-38.08	348.50	4.03	-34.05
N#CCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004846057	0	38	0.0	-52.91	319.56	3.35	-49.56
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)[NH+](C)C	REAL250004846076	0	36	0.0	-37.39	291.26	1.94	-35.45
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004846129	0	37	0.0	-63.73	325.22	3.89	-59.84
N#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004846157	0	29	0.0	-54.87	277.25	3.88	-50.99
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846783	0	37	0.0	-36.80	302.85	2.33	-34.47
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004846783	1	37	0.0	-37.40	297.91	2.21	-35.19
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004846804	0	38	0.0	-64.65	324.73	2.30	-62.35
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847104	0	34	0.0	-50.70	290.31	1.91	-48.79
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847104	1	34	0.0	-39.40	284.09	2.08	-37.32
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847388	0	34	0.0	-53.12	294.32	2.04	-51.08
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)CC1	REAL250004847393	0	40	0.0	-49.39	318.07	2.94	-46.45
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004847420	0	34	0.0	-61.88	311.67	2.25	-59.63
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847421	0	37	0.0	-48.13	307.96	2.57	-45.56
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847421	1	37	0.0	-48.13	307.96	2.57	-45.56
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847424	0	40	0.0	-38.81	323.26	3.47	-35.34
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004847424	1	40	0.0	-38.81	323.26	3.47	-35.34
CC1CC2CCC(C(=O)[N-]S(=O)(=O)CCC#N)C[N@@H+]2C1	REAL250004847425	0	41	0.0	-37.42	328.02	3.80	-33.62
CC1CC2CCC(C(=O)[N-]S(=O)(=O)CCC#N)C[N@H+]2C1	REAL250004847425	1	41	0.0	-37.42	328.02	3.80	-33.62
C#CCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004880882	1	33	0.0	-45.95	302.46	4.22	-41.73
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004881043	0	41	0.0	-41.03	325.07	3.80	-37.23
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004881043	1	41	0.0	-41.41	331.70	3.94	-37.47
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004881277	0	38	0.0	-54.86	318.24	3.47	-51.39
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004881277	1	38	0.0	-42.56	312.01	3.64	-38.92
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)NC1=CC=CC=C1)[NH+](C)C	REAL250004891829	0	41	0.0	-41.45	322.39	2.82	-38.63
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)NC1=CC=CC=C1	REAL250004891950	1	34	0.0	-44.90	302.15	3.32	-41.58
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892082	0	39	0.0	-42.58	312.74	2.81	-39.77
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892082	1	39	0.0	-53.74	318.97	2.61	-51.13
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)NC2=CC=CC=C2)C1	REAL250004892147	0	39	0.0	-56.04	323.15	2.74	-53.30
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1=CC=CO1	REAL250004897239	1	37	0.0	-59.29	311.84	1.59	-57.70
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CC1	REAL250004897240	1	37	0.0	-57.35	302.29	2.08	-55.27
CC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897241	1	42	0.0	-56.12	325.52	2.43	-53.69
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1=COC=C1	REAL250004897242	1	37	0.0	-62.47	307.69	1.35	-61.12
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CCC1	REAL250004897243	1	40	0.0	-57.22	318.51	2.58	-54.64
CCOCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897244	1	40	0.0	-60.05	321.87	1.42	-58.63
CC(C)=CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897245	1	40	0.0	-57.50	317.01	2.38	-55.12
CC1CC1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897246	1	40	0.0	-57.72	323.67	2.74	-54.98
CSCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897247	1	37	0.0	-58.47	310.36	1.50	-56.97
CCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897248	1	42	0.0	-57.41	326.00	2.38	-55.03
CC(C)(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897249	1	42	0.0	-57.17	332.20	2.49	-54.68
CC(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897250	1	39	0.0	-56.94	307.88	1.72	-55.22
CCCCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897251	1	42	0.0	-56.75	330.30	2.61	-54.14
CCCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897252	1	39	0.0	-56.70	308.80	1.83	-54.87
O=C(CC1CC1)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897253	1	40	0.0	-56.49	322.72	2.84	-53.65
COC(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897254	1	40	0.0	-60.57	320.27	1.16	-59.41
COC(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897255	1	40	0.0	-60.57	320.27	1.16	-59.41
C=CCCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897256	1	40	0.0	-56.38	321.61	2.39	-53.99
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CC=CC1	REAL250004897257	1	41	0.0	-56.66	327.28	3.07	-53.59
CCC=CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897258	1	40	0.0	-58.49	321.99	2.43	-56.06
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1=CCCC1	REAL250004897259	1	41	0.0	-59.95	325.34	2.95	-57.00
CC=C(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897260	1	40	0.0	-59.81	317.75	2.44	-57.37
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH+](C3CC3)CC2)CC1	REAL250004897261	1	40	0.0	-58.05	321.99	2.75	-55.30
C#CCCCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897262	1	41	0.0	-58.63	336.08	3.13	-55.50
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897263	1	40	0.0	-58.20	318.55	2.55	-55.65
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897264	1	40	0.0	-57.71	323.63	2.76	-54.95
CCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897265	1	36	0.0	-56.55	287.30	1.06	-55.49
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CC12CC2	REAL250004897266	1	41	0.0	-57.76	334.75	3.55	-54.21
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1(F)CC1	REAL250004897267	1	37	0.0	-54.37	308.96	2.13	-52.24
CC(CF)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897268	1	39	0.0	-53.26	313.83	1.86	-51.40
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897269	1	38	0.0	-54.35	318.83	2.29	-52.06
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897270	1	38	0.0	-65.83	319.27	2.38	-63.45
CCC(F)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897271	1	39	0.0	-56.59	315.29	1.89	-54.70
O=C([N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1)C1CC1F	REAL250004897272	1	37	0.0	-61.53	306.99	2.18	-59.35
O=C(C=CC1CC1)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897273	1	41	0.0	-58.99	330.93	3.18	-55.81
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897274	1	40	0.0	-58.20	318.55	2.55	-55.65
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897275	1	40	0.0	-59.92	324.73	1.38	-58.54
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004897276	1	39	0.0	-59.29	325.12	3.23	-56.06
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)[NH+](C)C	REAL250004914187	0	37	0.0	-42.90	299.68	-0.98	-43.88
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914389	1	30	0.0	-48.07	283.00	-0.54	-48.61
C=CCCCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004929057	1	41	0.0	-44.35	352.48	5.82	-38.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)C=C1	REAL250004972695	0	40	0.0	-69.86	323.75	1.32	-68.54
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC[NH2+]1	REAL250004972696	0	40	0.0	-45.99	322.74	2.80	-43.19
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004972697	0	37	0.0	-61.77	313.12	1.84	-59.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=C1	REAL250004972698	0	34	0.0	-78.91	308.00	0.03	-78.88
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972700	0	37	0.0	-71.13	313.45	-0.30	-71.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250004972701	0	37	0.0	-62.63	313.88	0.95	-61.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=C1	REAL250004972702	0	38	0.0	-84.61	324.15	1.41	-83.20
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972703	0	40	0.0	-58.27	328.04	2.33	-55.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250004972704	0	37	0.0	-72.82	313.30	0.86	-71.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])C=C1	REAL250004972705	0	38	0.0	-52.36	315.67	-1.13	-53.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250004972706	0	37	0.0	-40.79	303.87	0.91	-39.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=C1	REAL250004972707	0	40	0.0	-70.39	327.45	1.31	-69.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])C=C1	REAL250004972708	0	40	0.0	-49.02	316.57	1.37	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)C=C1	REAL250004972709	0	40	0.0	-60.08	320.92	1.12	-58.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004972710	0	40	0.0	-70.93	328.30	1.40	-69.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)C=C1	REAL250004972711	0	40	0.0	-64.94	327.84	2.37	-62.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004972712	0	34	0.0	-59.49	292.13	0.30	-59.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])C=C1	REAL250004972713	0	38	0.0	-63.56	314.61	0.38	-63.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250004972714	0	35	0.0	-46.07	293.84	1.54	-44.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1	REAL250004972715	0	35	0.0	-46.15	294.96	0.13	-46.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)C=C1	REAL250004972716	0	40	0.0	-54.95	340.86	3.15	-51.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=C1	REAL250004972717	1	33	0.0	-59.09	298.61	-3.49	-62.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250004972718	0	35	0.0	-45.19	292.49	1.38	-43.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)C=C1	REAL250004972719	0	40	0.0	-55.83	328.32	2.24	-53.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=C1	REAL250004972720	0	38	0.0	-73.11	315.13	2.46	-70.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=C1	REAL250004972721	0	38	0.0	-60.57	306.90	1.81	-58.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=C1	REAL250004972722	0	38	0.0	-46.72	313.70	2.47	-44.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004972723	0	34	0.0	-43.25	287.92	1.08	-42.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250004972724	0	37	0.0	-67.35	306.82	1.66	-65.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004972727	0	33	0.0	-67.99	287.24	-0.34	-68.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250004972728	0	37	0.0	-61.47	306.71	1.65	-59.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004972729	1	36	0.0	-46.78	298.56	0.24	-46.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=C1	REAL250004972730	1	39	0.0	-45.92	322.40	0.91	-45.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004972731	0	36	0.0	-73.43	308.74	0.45	-72.98
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972733	1	33	0.0	-46.06	283.77	-0.35	-46.41
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972735	0	42	0.0	-44.01	339.22	2.95	-41.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C=C1	REAL250004972736	0	42	0.0	-77.76	351.73	2.01	-75.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250004972738	1	37	0.0	-51.12	307.65	0.73	-50.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1	REAL250004972739	0	39	0.0	-75.42	330.24	1.23	-74.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)C=C1	REAL250004972741	0	40	0.0	-65.77	324.51	2.40	-63.37
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972742	0	33	0.0	-57.20	287.48	0.74	-56.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250004972743	0	35	0.0	-43.91	297.94	1.73	-42.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1	REAL250004972744	1	37	0.0	-48.57	308.33	1.21	-47.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004972745	0	33	0.0	-44.86	282.89	-0.27	-45.13
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972746	1	39	0.0	-47.26	320.43	0.98	-46.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004972747	0	34	0.0	-56.63	287.95	0.89	-55.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1	REAL250004972748	0	34	0.0	-67.83	303.16	-3.27	-71.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)C=C1	REAL250004972749	0	39	0.0	-65.17	320.26	-0.45	-65.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250004972750	0	37	0.0	-43.07	319.29	2.60	-40.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)C=C1	REAL250004972751	0	40	0.0	-62.04	320.92	1.15	-60.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250004972752	0	37	0.0	-53.81	319.15	2.31	-51.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004972753	0	36	0.0	-41.15	304.78	1.55	-39.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=C1	REAL250004972754	0	39	0.0	-53.88	326.33	2.12	-51.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004972755	0	34	0.0	-41.06	297.60	1.76	-39.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250004972756	0	37	0.0	-42.13	307.29	1.84	-40.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972757	0	33	0.0	-43.52	282.83	0.70	-42.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004972758	1	36	0.0	-46.74	298.97	0.26	-46.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004972759	0	34	0.0	-43.32	287.91	1.08	-42.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250004972760	0	37	0.0	-42.14	307.28	1.84	-40.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004972761	1	36	0.0	-46.82	298.58	0.25	-46.57
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972762	1	39	0.0	-46.49	317.89	1.22	-45.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250004972763	0	35	0.0	-72.22	300.74	1.71	-70.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250004972764	0	37	0.0	-42.12	308.15	1.92	-40.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1	REAL250004972765	0	35	0.0	-64.26	298.89	0.47	-63.79
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972766	0	33	0.0	-43.06	287.61	1.05	-42.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004972767	0	34	0.0	-67.86	292.06	0.08	-67.78
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972768	1	36	0.0	-46.50	305.26	0.41	-46.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=C1	REAL250004972769	1	32	0.0	-40.43	287.74	0.92	-39.51
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972770	1	37	0.0	-48.67	317.43	-1.29	-49.96
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972771	0	33	0.0	-43.51	282.81	0.71	-42.80
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972772	1	39	0.0	-46.42	326.75	1.20	-45.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)C=C1	REAL250004972773	0	40	0.0	-68.06	324.48	2.38	-65.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004972774	0	33	0.0	-63.12	283.13	-0.45	-63.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)C=C1	REAL250004972775	0	40	0.0	-56.20	320.55	2.06	-54.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)C=C1	REAL250004972776	0	40	0.0	-46.62	320.54	2.29	-44.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1	REAL250004972777	0	37	0.0	-57.83	307.38	1.39	-56.44
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC[NH2+]C1	REAL250004972778	0	40	0.0	-51.62	321.97	2.65	-48.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004972779	0	33	0.0	-44.89	282.92	-0.27	-45.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004972780	0	33	0.0	-44.88	282.89	-0.27	-45.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)C=C1	REAL250004972781	0	40	0.0	-78.92	327.45	1.32	-77.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)C=C1	REAL250004972782	0	40	0.0	-62.07	320.92	1.15	-60.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=C1	REAL250004972783	0	39	0.0	-43.87	318.00	1.03	-42.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004972785	1	34	0.0	-50.09	289.49	0.19	-49.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1	REAL250004972787	0	37	0.0	-45.69	307.25	1.65	-44.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)C=C1	REAL250004972788	0	38	0.0	-42.26	315.87	0.27	-41.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250004972791	0	34	0.0	-63.93	299.54	-0.66	-64.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=C1	REAL250004972792	0	39	0.0	-64.38	321.69	0.86	-63.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004972793	0	36	0.0	-66.31	305.21	0.39	-65.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)C=C1	REAL250004972794	0	40	0.0	-40.74	318.53	2.42	-38.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004972795	0	36	0.0	-42.94	298.10	0.34	-42.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=C1	REAL250004972796	0	34	0.0	-81.40	307.70	0.04	-81.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=C1	REAL250004972797	0	38	0.0	-46.14	313.35	1.82	-44.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=C1	REAL250004972798	0	34	0.0	-57.21	294.06	0.91	-56.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)C=C1	REAL250004972799	0	39	0.0	-62.04	319.81	-0.76	-62.80
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972800	1	33	0.0	-46.07	283.77	-0.35	-46.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250004972801	0	37	0.0	-42.87	308.64	1.48	-41.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=C1	REAL250004972803	0	38	0.0	-61.75	318.79	2.03	-59.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=C1	REAL250004972805	0	39	0.0	-70.92	312.19	0.89	-70.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=C1	REAL250004972806	0	38	0.0	-71.14	320.75	2.18	-68.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004972807	0	34	0.0	-51.03	291.07	0.57	-50.46
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972808	0	34	0.0	-63.39	298.08	-0.93	-64.32
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972809	0	32	0.0	-44.94	293.36	1.54	-43.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)C=C1	REAL250004972812	0	41	0.0	-62.47	338.62	0.61	-61.86
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972813	1	42	0.0	-45.87	340.64	1.57	-44.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=C1	REAL250004972814	0	39	0.0	-42.43	326.90	2.48	-39.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCC1	REAL250004972815	0	37	0.0	-48.57	306.99	1.89	-46.68
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972816	0	36	0.0	-41.75	304.49	1.54	-40.21
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972817	0	39	0.0	-41.44	325.99	2.30	-39.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1	REAL250004972818	0	37	0.0	-39.76	316.24	2.26	-37.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)C=C1	REAL250004972819	0	38	0.0	-71.32	318.78	1.00	-70.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)C=C1	REAL250004972820	0	40	0.0	-45.34	316.95	2.47	-42.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250004972821	0	37	0.0	-66.33	308.25	1.69	-64.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1	REAL250004972822	0	35	0.0	-64.27	298.91	0.47	-63.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250004972824	0	37	0.0	-46.43	307.72	0.84	-45.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)C=C1	REAL250004972825	0	38	0.0	-47.96	312.90	0.12	-47.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250004972826	1	37	0.0	-45.14	316.87	1.15	-43.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)C=C1	REAL250004972827	0	40	0.0	-67.69	330.71	2.39	-65.30
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972829	1	40	0.0	-46.23	339.57	1.76	-44.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1	REAL250004972830	0	35	0.0	-64.27	298.90	0.47	-63.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C=C1	REAL250004972831	0	42	0.0	-42.47	331.41	1.52	-40.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)C=C1	REAL250004972832	0	40	0.0	-52.95	321.62	2.10	-50.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250004972833	1	37	0.0	-49.37	305.49	1.08	-48.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972834	0	36	0.0	-58.15	304.88	1.43	-56.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972835	0	36	0.0	-43.20	301.62	1.42	-41.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004972836	0	34	0.0	-66.61	291.50	0.05	-66.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)C=C1	REAL250004972837	0	40	0.0	-47.88	319.58	2.46	-45.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004972838	0	36	0.0	-64.41	299.42	0.16	-64.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)C=C1	REAL250004972840	0	40	0.0	-70.95	318.16	2.11	-68.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)C=C1	REAL250004972841	0	40	0.0	-42.45	328.11	2.45	-40.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)C=C1	REAL250004972842	0	40	0.0	-58.22	317.42	2.36	-55.86
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972843	0	39	0.0	-68.33	330.48	2.33	-66.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)C=C1	REAL250004972844	1	42	0.0	-46.67	344.32	1.71	-44.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])C=C1	REAL250004972845	0	40	0.0	-57.46	323.53	1.19	-56.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C=C1	REAL250004972846	0	42	0.0	-42.43	331.40	1.53	-40.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=C1	REAL250004972847	1	32	0.0	-42.23	289.70	0.89	-41.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1	REAL250004972848	0	37	0.0	-45.35	303.95	1.71	-43.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)C=C1	REAL250004972850	1	40	0.0	-51.18	327.48	1.40	-49.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)C=C1	REAL250004972851	1	38	0.0	-47.01	318.48	-0.94	-47.95
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972852	0	42	0.0	-43.77	336.01	1.67	-42.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1	REAL250004972853	0	35	0.0	-40.86	295.00	-1.71	-42.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)C=C1	REAL250004972854	1	36	0.0	-60.62	306.17	-0.06	-60.68
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972855	0	37	0.0	-42.73	315.79	-1.15	-43.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=C1	REAL250004972856	0	38	0.0	-59.94	315.58	2.40	-57.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004972857	1	34	0.0	-46.55	294.46	0.53	-46.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)C=C1	REAL250004972858	1	40	0.0	-51.97	321.82	1.35	-50.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)C=C1	REAL250004972859	0	40	0.0	-60.58	323.37	1.84	-58.74
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004972860	1	38	0.0	-55.91	319.27	0.57	-55.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)C=C1	REAL250004972861	0	38	0.0	-63.66	312.25	-0.13	-63.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004972862	0	36	0.0	-69.81	304.42	0.17	-69.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)C=C1	REAL250004972863	0	40	0.0	-61.40	331.18	2.66	-58.74
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972864	0	33	0.0	-43.58	282.83	0.71	-42.87
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004972865	0	34	0.0	-48.73	293.54	1.63	-47.10
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972866	1	39	0.0	-46.44	326.75	1.20	-45.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)C=C1	REAL250004972868	1	38	0.0	-49.78	316.80	-2.63	-52.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)C=C1	REAL250004972870	0	36	0.0	-45.68	305.25	-0.51	-46.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004972871	0	37	0.0	-70.97	309.20	0.67	-70.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004972872	0	32	0.0	-66.62	282.95	0.79	-65.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250004972873	0	35	0.0	-65.55	298.15	1.70	-63.85
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972874	1	34	0.0	-46.13	296.99	0.19	-45.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250004972877	0	37	0.0	-59.58	306.85	1.62	-57.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)C=C1	REAL250004972878	0	38	0.0	-70.59	324.29	1.41	-69.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=C1	REAL250004972879	0	34	0.0	-54.68	304.11	-0.02	-54.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)C=C1	REAL250004972880	0	40	0.0	-49.03	321.38	2.20	-46.83
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004972881	1	38	0.0	-47.86	322.50	-0.88	-48.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)C=C1	REAL250004972882	0	40	0.0	-45.34	316.98	2.47	-42.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)C=C1	REAL250004972883	0	40	0.0	-61.73	327.54	2.23	-59.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=C1	REAL250004972884	0	34	0.0	-76.21	310.27	0.24	-75.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250004972885	0	37	0.0	-43.10	312.84	1.27	-41.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250004972886	0	37	0.0	-43.10	312.83	1.27	-41.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)C=C1	REAL250004972887	0	40	0.0	-44.98	321.62	2.50	-42.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=C1	REAL250004972888	0	34	0.0	-52.19	302.46	-0.09	-52.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)C=C1	REAL250004972889	0	40	0.0	-46.91	320.60	2.25	-44.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=C1	REAL250004972890	1	39	0.0	-47.49	313.14	0.82	-46.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)C=C1	REAL250004972891	0	40	0.0	-46.90	320.57	2.25	-44.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=C1	REAL250004972892	0	37	0.0	-69.04	320.49	-0.95	-69.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=C1	REAL250004972893	0	38	0.0	-45.05	316.71	2.49	-42.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)C=C1	REAL250004972895	0	38	0.0	-70.14	324.23	1.45	-68.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1	REAL250004972896	0	37	0.0	-67.95	316.18	0.87	-67.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004972897	0	40	0.0	-74.57	335.02	1.64	-72.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250004972898	0	37	0.0	-71.58	312.88	0.78	-70.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250004972899	0	37	0.0	-56.09	309.91	0.66	-55.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)C=C1	REAL250004972900	0	40	0.0	-39.32	327.82	2.62	-36.70
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972901	0	39	0.0	-65.20	323.66	1.21	-63.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250004972902	0	37	0.0	-65.22	314.15	1.11	-64.11
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972903	0	36	0.0	-54.89	309.17	1.59	-53.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=C1	REAL250004972904	0	40	0.0	-70.39	327.45	1.31	-69.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)C=C1	REAL250004972906	0	40	0.0	-67.61	327.28	2.14	-65.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)C=C1	REAL250004972907	0	40	0.0	-42.42	329.23	2.19	-40.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)C=C1	REAL250004972908	0	40	0.0	-43.26	329.10	2.12	-41.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)C=C1	REAL250004972909	0	38	0.0	-49.56	316.97	-0.57	-50.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250004972910	1	35	0.0	-49.42	299.72	0.66	-48.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250004972911	0	33	0.0	-68.10	293.71	-0.30	-68.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)C=C1	REAL250004972912	0	42	0.0	-71.29	335.96	1.79	-69.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)C=C1	REAL250004972913	1	40	0.0	-47.25	324.89	1.82	-45.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)C=C1	REAL250004972915	0	40	0.0	-66.37	327.38	1.18	-65.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)C=C1	REAL250004972916	0	40	0.0	-43.40	329.13	2.10	-41.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)C=C1	REAL250004972917	0	38	0.0	-70.60	321.13	-0.95	-71.55
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972918	0	37	0.0	-54.48	321.96	2.15	-52.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)C=C1	REAL250004972919	0	40	0.0	-68.06	324.49	2.37	-65.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C=C1	REAL250004972920	1	42	0.0	-44.32	333.12	1.67	-42.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)C=C1	REAL250004972921	0	40	0.0	-70.41	327.44	1.31	-69.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=C1	REAL250004972923	1	33	0.0	-85.20	302.18	-0.73	-85.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250004972924	0	37	0.0	-62.65	309.94	0.62	-62.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250004972925	0	35	0.0	-69.70	304.35	0.78	-68.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)C=C1	REAL250004972928	0	42	0.0	-44.12	340.00	1.81	-42.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)C=C1	REAL250004972929	0	38	0.0	-48.95	313.18	1.02	-47.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=C1	REAL250004972930	0	34	0.0	-70.32	306.43	-1.85	-72.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=C1	REAL250004972930	1	34	0.0	-87.54	306.33	-1.83	-89.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)C=C1	REAL250004972931	0	40	0.0	-40.13	324.79	2.67	-37.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=C1	REAL250004972933	0	39	0.0	-43.80	318.00	1.03	-42.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=C1	REAL250004972934	0	39	0.0	-43.80	318.00	1.03	-42.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)C=C1	REAL250004972935	0	40	0.0	-40.11	324.79	2.67	-37.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=C1	REAL250004972936	0	38	0.0	-47.35	320.20	1.83	-45.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)C=C1	REAL250004972937	0	42	0.0	-45.52	339.87	1.66	-43.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)C=C1	REAL250004972938	0	40	0.0	-52.58	324.43	2.37	-50.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=C1	REAL250004972940	0	38	0.0	-63.76	318.90	2.12	-61.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])C=C1	REAL250004972941	0	38	0.0	-46.62	307.77	-0.92	-47.54
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972942	0	36	0.0	-43.93	301.34	0.53	-43.40
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972943	0	36	0.0	-43.94	301.34	0.53	-43.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004972944	0	37	0.0	-52.89	308.83	0.63	-52.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)C=C1	REAL250004972945	0	36	0.0	-76.65	310.59	-1.55	-78.20
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972948	1	36	0.0	-46.50	305.25	0.41	-46.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)C=C1	REAL250004972949	0	40	0.0	-56.73	322.86	2.03	-54.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C=C1	REAL250004972950	0	36	0.0	-69.47	305.34	0.31	-69.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1	REAL250004972951	0	37	0.0	-47.12	308.19	0.98	-46.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004972952	0	31	0.0	-64.80	276.11	-0.38	-65.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=C1	REAL250004972953	0	38	0.0	-59.51	314.76	0.99	-58.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=C1	REAL250004972954	0	38	0.0	-69.71	313.82	2.03	-67.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)C=C1	REAL250004972955	0	38	0.0	-69.23	320.01	-0.98	-70.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=C1	REAL250004972956	0	38	0.0	-71.00	313.01	2.35	-68.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1	REAL250004972957	0	37	0.0	-68.05	311.32	0.60	-67.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=C1	REAL250004972958	0	38	0.0	-71.29	321.09	1.52	-69.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)C=C1	REAL250004972959	0	40	0.0	-56.46	323.58	2.02	-54.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)C=C1	REAL250004972960	0	40	0.0	-65.61	329.50	1.18	-64.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=C1	REAL250004972961	0	38	0.0	-51.54	314.10	1.99	-49.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=C1	REAL250004972962	0	38	0.0	-57.52	318.25	2.10	-55.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250004972963	0	35	0.0	-77.75	303.11	0.80	-76.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250004972964	0	35	0.0	-60.25	298.33	1.50	-58.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)C=C1	REAL250004972965	1	38	0.0	-41.05	315.25	0.48	-40.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=C1	REAL250004972966	0	38	0.0	-42.94	310.73	2.13	-40.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1	REAL250004972967	0	37	0.0	-55.47	309.01	1.59	-53.88
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004972968	0	33	0.0	-54.78	295.12	1.18	-53.60
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972969	0	33	0.0	-65.24	291.82	1.33	-63.91
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CCC[NH2+]1	REAL250004972970	0	33	0.0	-47.94	287.59	2.11	-45.83
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972971	0	32	0.0	-73.66	284.38	0.64	-73.02
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972972	1	29	0.0	-52.14	262.44	-0.18	-52.32
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972973	1	32	0.0	-50.15	283.46	0.67	-49.48
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972975	0	29	0.0	-48.90	263.07	1.18	-47.72
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972977	0	32	0.0	-62.05	284.62	1.72	-60.33
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972978	0	32	0.0	-50.50	280.03	0.71	-49.79
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC[NH2+]C1	REAL250004972979	0	33	0.0	-61.87	285.07	1.89	-59.98
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972980	0	33	0.0	-45.24	294.74	2.73	-42.51
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972981	1	29	0.0	-52.74	265.01	-0.14	-52.88
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972982	0	32	0.0	-47.81	279.96	1.67	-46.14
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])[C@@H]1CCC[NH2+]1	REAL250004972983	0	33	0.0	-49.16	286.22	2.00	-47.16
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972984	1	29	0.0	-51.89	264.62	-0.07	-51.96
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972985	0	32	0.0	-47.15	284.75	2.03	-45.12
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C1	REAL250004972986	0	33	0.0	-71.72	291.80	1.11	-70.61
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972987	0	32	0.0	-47.82	279.95	1.68	-46.14
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972988	0	32	0.0	-67.93	280.27	0.53	-67.40
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972989	0	32	0.0	-50.52	280.03	0.70	-49.82
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972990	0	32	0.0	-50.53	280.03	0.70	-49.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CCC1	REAL250004972991	1	33	0.0	-55.00	289.12	1.25	-53.75
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972992	1	32	0.0	-49.63	280.90	0.63	-49.00
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C[NH2+]C1	REAL250004972993	0	33	0.0	-61.02	287.60	1.60	-59.42
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972994	0	31	0.0	-48.86	290.50	2.52	-46.34
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C1	REAL250004972995	0	33	0.0	-73.28	291.17	1.08	-72.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1CC1	REAL250004972996	1	33	0.0	-49.81	291.59	1.51	-48.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004972997	0	32	0.0	-48.34	282.52	1.73	-46.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004972998	0	33	0.0	-54.63	295.28	2.23	-52.40
O=C([N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C1=CC[NH2+]C1	REAL250004972999	0	31	0.0	-71.32	280.09	1.77	-69.55
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004973000	1	33	0.0	-47.31	295.21	1.15	-46.16
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004973004	0	30	0.0	-69.28	273.23	0.60	-68.68
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004973005	1	39	0.0	-45.65	316.48	1.02	-44.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004973006	1	39	0.0	-46.70	316.06	1.20	-45.50
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973007	0	39	0.0	-44.56	316.93	1.41	-43.15
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004973008	0	37	0.0	-42.86	302.46	1.98	-40.88
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973009	0	39	0.0	-43.87	316.93	1.41	-42.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004973010	0	40	0.0	-39.75	318.86	2.78	-36.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004973011	0	38	0.0	-75.10	313.30	1.48	-73.62
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCCC1	REAL250004973012	0	40	0.0	-49.36	313.52	2.73	-46.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004973013	0	38	0.0	-49.21	306.18	2.39	-46.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004973015	0	35	0.0	-50.30	292.50	1.46	-48.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004973016	0	38	0.0	-47.76	307.17	2.09	-45.67
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973017	1	37	0.0	-47.86	312.15	1.09	-46.77
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973018	0	42	0.0	-44.54	338.43	2.19	-42.35
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973019	0	42	0.0	-43.89	338.43	2.19	-41.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004973020	0	40	0.0	-61.51	325.25	2.75	-58.76
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004973021	0	37	0.0	-58.89	295.69	1.69	-57.20
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004973022	0	38	0.0	-75.01	307.11	2.60	-72.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004973023	0	36	0.0	-69.85	295.01	0.42	-69.43
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973024	0	42	0.0	-68.61	325.38	1.22	-67.39
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004973025	0	40	0.0	-61.29	317.57	2.12	-59.17
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004973026	0	34	0.0	-51.18	289.02	0.46	-50.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004973027	0	36	0.0	-43.25	293.38	0.36	-42.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004973028	0	35	0.0	-81.11	297.14	0.80	-80.31
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004973029	0	37	0.0	-47.02	303.97	1.25	-45.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004973030	0	42	0.0	-53.60	322.14	1.99	-51.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004973031	1	37	0.0	-53.12	320.21	1.04	-52.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004973032	0	40	0.0	-70.31	317.80	1.44	-68.87
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC[NH2+]1	REAL250004973033	0	40	0.0	-46.05	312.29	2.90	-43.15
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004973034	0	37	0.0	-61.42	307.20	1.96	-59.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004973035	0	34	0.0	-78.94	302.07	0.15	-78.79
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973037	0	37	0.0	-71.64	307.51	-0.20	-71.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004973038	0	37	0.0	-64.25	308.06	1.23	-63.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004973039	0	38	0.0	-85.31	317.82	1.69	-83.62
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973040	0	40	0.0	-58.96	318.64	2.49	-56.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004973041	0	37	0.0	-73.51	306.94	1.14	-72.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004973042	0	38	0.0	-56.59	314.85	-0.63	-57.22
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004973043	0	37	0.0	-39.93	297.52	1.21	-38.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004973044	0	40	0.0	-69.84	321.52	1.43	-68.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004973045	0	40	0.0	-47.80	310.65	1.49	-46.31
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004973046	0	40	0.0	-59.75	315.00	1.23	-58.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004973047	0	40	0.0	-70.42	321.87	1.73	-68.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004973048	0	40	0.0	-65.07	321.49	2.66	-62.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004973049	0	34	0.0	-59.15	286.22	0.41	-58.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004973050	0	38	0.0	-62.00	308.67	0.50	-61.50
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004973051	0	35	0.0	-45.15	291.06	2.14	-43.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004973052	0	35	0.0	-45.13	289.09	0.24	-44.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004973053	0	40	0.0	-55.29	334.92	3.26	-52.03
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004973054	1	33	0.0	-58.20	292.69	-3.37	-61.57
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004973055	0	35	0.0	-42.63	284.46	1.91	-40.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004973056	0	40	0.0	-55.99	322.44	2.35	-53.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004973057	0	38	0.0	-39.23	293.68	2.90	-36.33
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004973058	0	38	0.0	-60.77	301.30	1.90	-58.87
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004973059	0	38	0.0	-48.20	307.79	2.57	-45.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004973060	0	34	0.0	-43.82	281.57	1.37	-42.45
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004973061	0	37	0.0	-67.34	300.90	1.78	-65.56
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004973064	0	33	0.0	-68.02	281.32	-0.23	-68.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004973065	0	37	0.0	-63.01	300.79	1.77	-61.24
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004973066	1	36	0.0	-47.45	292.64	0.37	-47.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004973067	1	39	0.0	-48.41	315.53	1.28	-47.13
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004973068	0	36	0.0	-73.55	302.82	0.56	-72.99
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973070	1	33	0.0	-46.86	277.41	-0.06	-46.92
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973072	0	42	0.0	-44.85	333.12	3.26	-41.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004973073	0	42	0.0	-77.75	345.82	2.13	-75.62
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004973075	1	37	0.0	-53.33	301.72	0.84	-52.49
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004973076	0	39	0.0	-75.44	324.32	1.34	-74.10
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004973078	0	40	0.0	-65.74	318.56	2.51	-63.23
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973079	0	33	0.0	-57.47	281.57	0.86	-56.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004973080	0	35	0.0	-44.54	292.05	1.83	-42.71
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004973081	1	37	0.0	-50.56	301.98	1.50	-49.06
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004973082	0	33	0.0	-44.54	276.98	-0.16	-44.70
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973083	1	39	0.0	-49.26	314.78	1.14	-48.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004973084	0	34	0.0	-56.48	282.03	1.02	-55.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004973085	0	34	0.0	-67.84	297.24	-3.16	-71.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004973086	0	39	0.0	-65.45	313.89	-0.16	-65.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004973087	0	37	0.0	-43.46	313.37	2.72	-40.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004973088	0	40	0.0	-60.98	314.99	1.27	-59.71
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004973089	0	37	0.0	-54.15	313.24	2.42	-51.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004973090	0	36	0.0	-41.44	298.86	1.67	-39.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004973091	0	39	0.0	-54.26	320.42	2.24	-52.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004973092	0	34	0.0	-41.39	291.68	1.87	-39.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004973093	0	37	0.0	-41.80	300.89	2.03	-39.77
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973094	0	33	0.0	-43.83	276.89	0.82	-43.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004973095	1	36	0.0	-46.01	290.65	0.59	-45.42
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004973096	0	34	0.0	-44.92	282.75	1.32	-43.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004973097	0	37	0.0	-42.14	300.92	2.03	-40.11
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004973098	1	36	0.0	-47.70	292.22	0.54	-47.16
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973099	1	39	0.0	-47.40	311.53	1.52	-45.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004973100	0	35	0.0	-72.00	294.61	1.79	-70.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004973101	0	37	0.0	-42.59	301.78	2.21	-40.38
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004973102	0	35	0.0	-64.66	292.56	0.77	-63.89
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973103	0	33	0.0	-43.39	281.69	1.16	-42.23
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004973104	0	34	0.0	-68.26	286.15	0.19	-68.07
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973105	1	36	0.0	-47.09	299.34	0.53	-46.56
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004973106	1	32	0.0	-42.73	283.76	1.04	-41.69
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973107	1	37	0.0	-49.38	311.51	-1.18	-50.56
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973108	0	33	0.0	-43.64	276.90	0.81	-42.83
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973109	1	39	0.0	-47.00	320.84	1.31	-45.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004973110	0	40	0.0	-68.29	318.14	2.67	-65.62
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004973111	0	33	0.0	-63.06	277.22	-0.34	-63.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004973112	0	40	0.0	-55.14	314.63	2.17	-52.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004973113	0	40	0.0	-45.89	314.60	2.42	-43.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004973114	0	37	0.0	-57.40	301.45	1.50	-55.90
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC[NH2+]C1	REAL250004973115	0	40	0.0	-50.46	311.46	2.62	-47.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004973116	0	33	0.0	-45.23	276.97	-0.17	-45.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004973117	0	33	0.0	-44.58	276.97	-0.17	-44.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004973118	0	40	0.0	-78.91	321.53	1.43	-77.48
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004973119	0	40	0.0	-62.36	314.99	1.28	-61.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004973120	0	39	0.0	-42.12	309.16	1.26	-40.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004973122	1	34	0.0	-50.86	283.53	0.34	-50.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004973124	0	37	0.0	-46.32	300.91	1.95	-44.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004973125	0	38	0.0	-42.19	309.51	0.56	-41.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004973128	0	34	0.0	-63.89	293.63	-0.54	-64.43
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004973129	0	39	0.0	-65.16	315.69	0.95	-64.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004973130	0	36	0.0	-67.06	299.29	0.51	-66.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004973131	0	40	0.0	-41.13	312.57	2.55	-38.58
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004973132	0	36	0.0	-42.52	292.18	0.46	-42.06
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004973133	0	34	0.0	-81.86	301.34	0.34	-81.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004973134	0	38	0.0	-46.60	307.12	2.14	-44.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004973135	0	34	0.0	-56.69	288.13	1.03	-55.66
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004973136	0	39	0.0	-63.47	313.46	-0.47	-63.94
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973137	1	33	0.0	-46.03	277.83	-0.25	-46.28
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004973138	0	37	0.0	-42.56	302.73	1.59	-40.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004973140	0	38	0.0	-62.32	312.45	2.31	-60.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004973142	0	39	0.0	-70.75	306.27	1.00	-69.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004973143	0	38	0.0	-67.69	311.97	2.43	-65.26
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004973144	0	34	0.0	-56.20	284.17	0.89	-55.31
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973145	0	34	0.0	-63.63	291.83	-0.62	-64.25
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973146	0	32	0.0	-45.44	287.44	1.66	-43.78
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004973149	0	41	0.0	-56.23	334.66	0.75	-55.48
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973150	1	42	0.0	-48.70	333.54	1.93	-46.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004973151	0	39	0.0	-42.82	320.98	2.60	-40.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004973152	0	37	0.0	-49.69	299.45	2.03	-47.66
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973153	0	36	0.0	-41.95	298.58	1.65	-40.30
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973154	0	39	0.0	-41.70	320.08	2.41	-39.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004973155	0	37	0.0	-39.95	308.56	2.38	-37.57
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004973156	0	38	0.0	-71.14	312.84	1.11	-70.03
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004973157	0	40	0.0	-44.81	311.03	2.60	-42.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004973158	0	37	0.0	-66.28	302.33	1.81	-64.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004973159	0	35	0.0	-64.51	292.97	0.60	-63.91
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004973161	0	37	0.0	-47.18	301.36	1.13	-46.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004973162	0	38	0.0	-46.96	306.97	0.22	-46.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004973163	1	37	0.0	-46.91	309.27	1.32	-45.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004973164	0	40	0.0	-68.12	324.34	2.72	-65.40
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973166	1	40	0.0	-46.84	333.65	1.87	-44.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004973167	0	35	0.0	-65.91	292.97	0.60	-65.31
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004973168	0	42	0.0	-42.85	325.49	1.63	-41.22
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004973169	0	40	0.0	-52.09	314.15	2.21	-49.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004973170	1	37	0.0	-48.09	305.71	1.10	-46.99
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973171	0	36	0.0	-58.09	298.96	1.54	-56.55
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973172	0	36	0.0	-42.71	294.14	1.62	-41.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004973173	0	34	0.0	-66.27	285.56	0.16	-66.11
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004973174	0	40	0.0	-49.94	310.42	2.62	-47.32
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004973175	0	36	0.0	-64.31	293.51	0.30	-64.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004973177	0	40	0.0	-70.97	312.16	2.25	-68.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004973178	0	40	0.0	-43.24	321.80	2.74	-40.50
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004973179	0	40	0.0	-57.40	311.50	2.49	-54.91
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973180	0	39	0.0	-68.39	324.56	2.44	-65.95
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004973181	1	42	0.0	-47.24	338.40	1.83	-45.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004973182	0	40	0.0	-56.13	317.60	1.30	-54.83
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004973183	0	42	0.0	-42.06	325.48	1.64	-40.42
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004973184	1	32	0.0	-40.90	281.87	1.02	-39.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004973185	0	37	0.0	-45.11	296.10	1.79	-43.32
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004973187	1	40	0.0	-51.54	320.44	1.45	-50.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004973188	1	38	0.0	-55.63	305.24	-0.46	-56.09
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973189	0	42	0.0	-43.50	330.09	1.78	-41.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004973190	0	35	0.0	-40.06	289.04	-1.58	-41.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004973191	1	36	0.0	-59.33	300.82	0.10	-59.23
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973192	0	37	0.0	-42.56	309.87	-1.04	-43.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004973193	0	38	0.0	-59.91	309.66	2.52	-57.39
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004973194	1	34	0.0	-46.21	286.18	0.58	-45.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004973195	1	40	0.0	-53.99	315.46	1.64	-52.35
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004973196	0	40	0.0	-59.98	317.27	1.96	-58.02
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004973197	1	38	0.0	-56.39	317.02	-0.74	-57.13
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004973198	0	38	0.0	-77.72	313.61	0.26	-77.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004973199	0	36	0.0	-69.54	298.50	0.29	-69.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004973200	0	40	0.0	-60.90	325.23	2.82	-58.08
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973201	0	33	0.0	-43.89	276.47	1.00	-42.89
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004973202	0	34	0.0	-50.33	285.22	1.66	-48.67
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973203	1	39	0.0	-46.32	320.83	1.30	-45.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004973205	1	38	0.0	-50.50	310.85	-2.50	-53.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004973207	0	36	0.0	-45.70	299.28	-0.37	-46.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004973208	0	37	0.0	-70.73	303.29	0.80	-69.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004973209	0	32	0.0	-67.18	277.03	0.89	-66.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004973210	0	35	0.0	-66.61	292.21	1.82	-64.79
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973211	1	34	0.0	-44.30	292.15	0.28	-44.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004973214	0	37	0.0	-61.64	300.78	1.76	-59.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004973215	0	38	0.0	-71.23	318.38	1.53	-69.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004973216	0	34	0.0	-54.11	298.17	0.09	-54.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004973217	0	40	0.0	-51.16	315.45	2.32	-48.84
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004973218	1	38	0.0	-48.64	316.21	-0.59	-49.23
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004973219	0	40	0.0	-44.76	311.05	2.58	-42.18
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004973220	0	40	0.0	-61.81	321.64	2.35	-59.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004973221	0	34	0.0	-76.44	304.35	0.35	-76.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004973222	0	37	0.0	-42.56	302.73	1.59	-40.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004973223	0	37	0.0	-43.51	306.92	1.38	-42.13
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004973224	0	40	0.0	-46.75	315.19	2.63	-44.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004973225	0	34	0.0	-51.85	296.12	0.21	-51.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004973226	0	40	0.0	-41.28	322.19	2.53	-38.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004973227	1	39	0.0	-48.16	307.23	0.94	-47.22
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004973228	0	40	0.0	-46.45	314.69	2.36	-44.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004973229	0	37	0.0	-69.52	314.58	-0.83	-70.35
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004973230	0	38	0.0	-45.67	310.79	2.60	-43.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004973232	0	38	0.0	-70.30	318.30	1.55	-68.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004973233	0	37	0.0	-68.43	310.26	1.00	-67.43
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004973234	0	40	0.0	-74.87	329.12	1.75	-73.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004973235	0	37	0.0	-70.90	306.96	0.90	-70.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004973236	0	37	0.0	-56.72	302.12	0.72	-56.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004973237	0	40	0.0	-39.45	321.89	2.73	-36.72
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973238	0	39	0.0	-66.00	317.75	1.32	-64.68
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004973239	0	37	0.0	-65.92	308.23	1.22	-64.70
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973240	0	36	0.0	-55.22	303.25	1.71	-53.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004973241	0	40	0.0	-69.84	321.52	1.43	-68.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004973243	0	40	0.0	-57.03	320.01	2.43	-54.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004973244	0	40	0.0	-43.97	323.16	2.21	-41.76
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004973245	0	40	0.0	-42.99	323.31	2.30	-40.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004973246	0	38	0.0	-48.27	311.05	-0.45	-48.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004973247	1	35	0.0	-51.48	293.67	0.78	-50.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004973248	0	33	0.0	-68.86	287.79	-0.19	-69.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004973249	0	42	0.0	-58.70	330.50	2.13	-56.57
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004973250	1	40	0.0	-49.19	312.52	1.86	-47.33
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004973252	0	40	0.0	-68.27	321.81	1.29	-66.98
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004973253	0	40	0.0	-43.21	323.21	2.22	-40.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004973254	0	38	0.0	-68.81	314.70	-0.63	-69.44
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973255	0	37	0.0	-54.71	316.05	2.26	-52.45
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004973256	0	40	0.0	-68.19	318.57	2.49	-65.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004973257	1	42	0.0	-44.75	326.99	1.75	-43.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004973258	0	40	0.0	-70.32	321.51	1.42	-68.90
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004973260	1	33	0.0	-85.23	295.84	-0.43	-85.66
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004973261	0	37	0.0	-60.92	303.69	0.72	-60.20
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004973262	0	35	0.0	-70.44	298.46	0.89	-69.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004973265	0	42	0.0	-45.05	333.91	1.75	-43.30
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004973266	0	38	0.0	-48.20	307.25	1.12	-47.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004973267	0	34	0.0	-70.62	300.09	-1.55	-72.17
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004973267	1	34	0.0	-87.17	300.41	-1.72	-88.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004973268	0	40	0.0	-40.70	318.44	2.96	-37.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004973270	0	39	0.0	-42.15	309.17	1.25	-40.90
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004973271	0	39	0.0	-44.24	312.07	1.15	-43.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004973272	0	40	0.0	-40.66	318.45	2.96	-37.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004973273	0	38	0.0	-48.15	313.86	2.12	-46.03
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004973274	0	42	0.0	-44.63	334.07	1.91	-42.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004973275	0	40	0.0	-67.97	318.57	2.49	-65.48
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004973277	0	38	0.0	-67.00	311.41	2.31	-64.69
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004973278	0	38	0.0	-45.89	301.87	-0.82	-46.71
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973279	0	36	0.0	-44.26	295.42	0.63	-43.63
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973280	0	36	0.0	-43.53	295.43	0.64	-42.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004973281	0	37	0.0	-56.76	302.33	0.77	-55.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004973282	0	36	0.0	-75.95	304.41	-1.42	-77.37
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004973285	1	36	0.0	-46.34	299.33	0.52	-45.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004973286	0	40	0.0	-57.12	316.94	2.15	-54.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004973287	0	36	0.0	-70.69	303.67	0.32	-70.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004973288	0	37	0.0	-49.27	302.27	1.10	-48.17
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004973289	0	31	0.0	-65.20	270.18	-0.27	-65.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004973290	0	38	0.0	-58.52	308.84	1.11	-57.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004973291	0	38	0.0	-73.17	307.95	2.13	-71.04
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004973292	0	38	0.0	-71.39	314.53	-0.85	-72.24
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004973293	0	38	0.0	-71.25	307.08	2.48	-68.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004973294	0	37	0.0	-67.47	305.39	0.70	-66.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004973295	0	38	0.0	-70.71	315.17	1.64	-69.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004973296	0	40	0.0	-56.65	317.63	2.14	-54.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004973297	0	40	0.0	-67.97	323.76	1.27	-66.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004973298	0	38	0.0	-54.74	304.77	2.15	-52.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004973299	0	38	0.0	-57.67	312.79	2.18	-55.49
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004973300	0	35	0.0	-77.72	297.20	0.90	-76.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004973301	0	35	0.0	-60.34	292.42	1.61	-58.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004973302	1	38	0.0	-41.00	306.07	0.49	-40.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004973303	0	38	0.0	-43.33	304.63	2.25	-41.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004973304	0	37	0.0	-58.59	303.36	1.67	-56.92
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004973305	0	38	0.0	-49.51	325.31	-0.28	-49.79
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004973306	0	38	0.0	-58.10	322.07	-0.15	-58.25
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004973307	0	38	0.0	-42.14	317.86	0.63	-41.51
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004973308	0	37	0.0	-66.43	317.19	-0.79	-67.22
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004973309	1	34	0.0	-46.57	295.25	-1.61	-48.18
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=C1	REAL250004973310	1	37	0.0	-45.09	313.70	-0.80	-45.89
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004973312	0	34	0.0	-43.61	295.88	-0.26	-43.87
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=C1	REAL250004973314	0	37	0.0	-55.81	317.43	0.29	-55.52
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004973315	0	37	0.0	-43.72	312.84	-0.72	-44.44
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004973316	0	38	0.0	-55.14	317.88	0.45	-54.69
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004973317	0	38	0.0	-40.03	327.54	1.31	-38.72
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004973318	1	34	0.0	-46.40	294.87	-1.55	-47.95
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=C1	REAL250004973319	0	37	0.0	-42.47	312.76	0.25	-42.22
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004973320	0	38	0.0	-42.18	317.85	0.63	-41.55
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004973321	1	34	0.0	-46.67	295.25	-1.61	-48.28
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004973322	0	37	0.0	-42.02	317.56	0.60	-41.42
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004973323	0	38	0.0	-66.17	322.00	-0.37	-66.54
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=C1	REAL250004973324	0	37	0.0	-42.47	312.76	0.25	-42.22
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004973325	0	37	0.0	-61.73	313.08	-0.90	-62.63
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004973326	0	37	0.0	-43.97	312.84	-0.72	-44.69
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004973327	0	37	0.0	-43.69	312.83	-0.73	-44.42
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004973328	1	38	0.0	-48.94	319.42	-0.26	-49.20
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=C1	REAL250004973329	1	37	0.0	-44.97	313.70	-0.80	-45.77
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004973330	0	38	0.0	-55.00	320.44	0.15	-54.85
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004973331	0	36	0.0	-43.95	323.31	1.09	-42.86
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004973332	0	38	0.0	-64.87	321.44	-0.41	-65.28
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004973333	1	38	0.0	-45.52	324.38	0.08	-45.44
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=C1	REAL250004973334	0	37	0.0	-42.41	312.76	0.25	-42.16
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=C1	REAL250004973335	0	38	0.0	-47.74	323.49	1.18	-46.56
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004973336	0	36	0.0	-65.07	312.88	0.34	-64.73
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004973337	1	38	0.0	-44.98	326.94	-0.26	-45.24
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004973341	0	35	0.0	-63.41	306.04	-0.83	-64.24
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973342	1	36	0.0	-42.38	307.68	0.31	-42.07
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973343	1	36	0.0	-43.97	306.44	0.56	-43.41
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973344	0	36	0.0	-40.35	307.84	0.68	-39.67
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973345	0	34	0.0	-38.55	293.35	1.26	-37.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973346	0	36	0.0	-40.36	307.84	0.68	-39.68
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)[C@H]2C[C@H]21	REAL250004973347	0	35	0.0	-68.75	304.24	0.76	-67.99
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CCC1CC[NH2+]2	REAL250004973348	0	35	0.0	-43.59	297.08	1.65	-41.94
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CC(C1)C[NH2+]2	REAL250004973350	0	32	0.0	-44.80	283.42	0.72	-44.08
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CCC(C[NH2+]1)C2	REAL250004973351	0	35	0.0	-43.10	298.39	1.32	-41.78
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973352	1	34	0.0	-43.72	303.06	0.37	-43.35
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973353	0	34	0.0	-53.11	293.84	0.90	-52.21
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CCC[NH2+]CC1	REAL250004973354	0	35	0.0	-68.71	298.05	1.88	-66.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973355	0	33	0.0	-64.95	285.91	-0.30	-65.25
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973356	0	31	0.0	-46.46	280.36	-0.43	-46.89
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973357	0	33	0.0	-58.28	280.62	-0.52	-58.80
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973358	0	32	0.0	-75.02	288.05	0.07	-74.95
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973359	0	34	0.0	-43.21	294.90	0.54	-42.67
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973360	1	34	0.0	-49.46	311.10	0.32	-49.14
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973361	0	34	0.0	-56.89	298.11	1.23	-55.66
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=CO1	REAL250004973362	0	31	0.0	-73.67	292.99	-0.58	-74.25
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973364	0	34	0.0	-66.12	298.45	-0.91	-67.03
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973365	0	34	0.0	-58.05	298.86	0.34	-57.71
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)(C1)C2	REAL250004973366	0	35	0.0	-79.00	309.15	0.79	-78.21
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973367	0	34	0.0	-67.74	298.23	0.25	-67.49
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973368	0	34	0.0	-37.71	288.87	0.30	-37.41
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973369	0	31	0.0	-54.75	277.12	-0.31	-55.06
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004973370	0	32	0.0	-42.04	278.83	0.93	-41.11
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973371	0	32	0.0	-43.59	279.96	-0.48	-44.07
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=CO1	REAL250004973372	1	30	0.0	-54.61	283.59	-4.10	-58.71
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004973373	0	32	0.0	-41.57	277.47	0.77	-40.80
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004973374	0	35	0.0	-67.88	300.13	1.85	-66.03
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004973375	0	35	0.0	-55.85	291.89	1.20	-54.65
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004973376	0	35	0.0	-43.03	298.68	1.86	-41.17
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC[NH2+]1	REAL250004973377	0	31	0.0	-39.43	272.91	0.47	-38.96
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC[NH2+]CC1	REAL250004973378	0	34	0.0	-62.31	291.82	1.05	-61.26
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973381	0	30	0.0	-63.03	272.23	-0.95	-63.98
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC[NH2+]C1	REAL250004973382	0	34	0.0	-57.06	291.71	1.03	-56.03
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973383	1	33	0.0	-42.63	284.86	-0.03	-42.66
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973384	1	36	0.0	-42.32	307.40	0.30	-42.02
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973385	0	33	0.0	-68.08	293.73	-0.16	-68.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973387	1	30	0.0	-42.39	268.77	-0.96	-43.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCCC1	REAL250004973390	1	34	0.0	-47.70	292.63	0.12	-47.58
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973391	0	36	0.0	-69.97	315.23	0.62	-69.35
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973393	0	30	0.0	-52.86	272.48	0.13	-52.73
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004973394	0	32	0.0	-39.96	282.93	1.12	-38.84
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973395	1	34	0.0	-44.35	294.73	0.60	-43.75
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973396	0	30	0.0	-40.95	267.89	-0.88	-41.83
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973397	1	36	0.0	-44.00	305.69	0.40	-43.60
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC[NH2+]C1	REAL250004973398	0	31	0.0	-52.10	272.94	0.29	-51.81
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973399	0	31	0.0	-63.08	288.15	-3.88	-66.96
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973400	0	34	0.0	-39.52	304.28	1.99	-37.53
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973401	0	34	0.0	-49.49	304.15	1.70	-47.79
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973402	0	33	0.0	-37.49	289.77	0.94	-36.55
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973403	0	36	0.0	-49.59	311.33	1.52	-48.07
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973404	0	31	0.0	-37.41	282.60	1.15	-36.26
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1CCCC[NH2+]1	REAL250004973405	0	34	0.0	-38.33	292.28	1.23	-37.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973406	0	30	0.0	-39.71	267.81	0.09	-39.62
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973407	1	33	0.0	-42.62	284.87	-0.02	-42.64
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CCC[NH2+]1	REAL250004973408	0	31	0.0	-39.26	273.66	0.50	-38.76
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CCCC[NH2+]1	REAL250004973409	0	34	0.0	-38.36	292.28	1.23	-37.13
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973410	1	33	0.0	-42.67	284.86	-0.03	-42.70
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973411	1	36	0.0	-42.80	302.87	0.61	-42.19
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004973412	0	32	0.0	-67.02	285.73	1.10	-65.92
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973413	0	34	0.0	-37.54	293.35	1.37	-36.17
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C[NH2+]CCO1	REAL250004973414	0	32	0.0	-59.98	283.89	-0.14	-60.12
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973415	0	30	0.0	-39.41	272.60	0.44	-38.97
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973416	0	31	0.0	-62.99	277.09	-0.53	-63.52
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973417	1	33	0.0	-42.85	290.25	-0.19	-43.04
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CSC[NH2+]1	REAL250004973418	1	29	0.0	-38.91	274.68	0.30	-38.61
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973419	1	34	0.0	-45.06	302.42	-1.90	-46.96
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973420	0	30	0.0	-39.70	267.80	0.10	-39.60
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973421	1	36	0.0	-42.81	311.75	0.59	-42.22
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973422	0	30	0.0	-58.62	268.13	-1.06	-59.68
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC[NH2+]C1	REAL250004973423	0	34	0.0	-53.20	292.38	0.78	-52.42
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973424	0	30	0.0	-40.97	267.89	-0.88	-41.85
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973425	0	30	0.0	-40.99	267.89	-0.88	-41.87
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973426	0	36	0.0	-40.01	302.99	0.43	-39.58
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004973428	1	31	0.0	-46.68	274.49	-0.42	-47.10
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC[NH2+]1	REAL250004973430	0	34	0.0	-42.12	292.23	1.04	-41.08
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973432	0	31	0.0	-59.20	284.54	-1.26	-60.46
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973433	0	36	0.0	-59.62	306.69	0.26	-59.36
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973434	0	33	0.0	-61.58	290.21	-0.22	-61.80
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973435	0	33	0.0	-38.66	283.16	-0.25	-38.91
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004973436	0	31	0.0	-75.89	292.70	-0.57	-76.46
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CCC(CC1)[NH2+]2	REAL250004973437	0	35	0.0	-42.25	298.41	1.22	-41.03
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(F)CC[NH2+]C1	REAL250004973438	0	31	0.0	-52.80	279.07	0.31	-52.49
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973439	1	30	0.0	-42.37	268.75	-0.96	-43.33
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973440	0	34	0.0	-39.17	293.64	0.87	-38.30
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C[NH2+]CC12CC2	REAL250004973442	0	35	0.0	-56.76	303.79	1.42	-55.34
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973444	0	36	0.0	-65.68	297.18	0.28	-65.40
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC12CC[NH2+]C2	REAL250004973445	0	35	0.0	-65.94	305.75	1.58	-64.36
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C[NH2+]C1	REAL250004973446	0	31	0.0	-51.84	275.51	-0.01	-51.85
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973447	0	31	0.0	-59.04	283.17	-1.53	-60.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973448	0	29	0.0	-41.27	278.35	0.93	-40.34
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973451	0	36	0.0	-38.88	311.89	1.87	-37.01
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004973452	0	34	0.0	-44.85	291.98	1.28	-43.57
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973453	0	33	0.0	-38.01	289.49	0.93	-37.08
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973454	0	36	0.0	-37.71	310.99	1.69	-36.02
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973455	0	34	0.0	-35.98	299.48	1.66	-34.32
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973456	0	34	0.0	-61.26	293.25	1.09	-60.17
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[NH2+]CCO1	REAL250004973457	0	32	0.0	-59.98	283.89	-0.14	-60.12
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004973459	0	34	0.0	-42.49	292.70	0.23	-42.26
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973460	1	34	0.0	-42.65	300.19	0.59	-42.06
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997638	0	42	0.0	-55.57	334.91	0.67	-54.90
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997639	0	37	0.0	-61.73	312.42	1.17	-60.56
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004997640	0	41	0.0	-77.60	343.15	2.66	-74.94
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004997641	0	34	0.0	-75.74	297.66	-0.31	-76.05
N#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004997642	0	34	0.0	-57.33	296.71	0.38	-56.95
N#CCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004997643	0	35	0.0	-57.66	300.05	-2.30	-59.96
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004997645	0	34	0.0	-46.19	288.24	-0.27	-46.46
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004997646	0	37	0.0	-72.54	311.81	0.15	-72.39
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004997647	0	37	0.0	-50.77	300.94	0.13	-50.64
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004997648	0	37	0.0	-61.23	305.28	-0.07	-61.30
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004997649	0	40	0.0	-51.57	318.50	0.48	-51.09
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004997650	0	37	0.0	-74.45	312.68	0.21	-74.24
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]1	REAL250004997651	0	37	0.0	-69.02	312.20	1.21	-67.81
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004997653	0	36	0.0	-64.55	302.70	1.25	-63.30
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004997654	0	38	0.0	-43.39	324.29	2.08	-41.31
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004997657	0	38	0.0	-47.77	315.68	1.33	-46.44
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997658	0	38	0.0	-55.66	324.39	-0.43	-56.09
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004997659	0	35	0.0	-72.12	298.87	-0.89	-73.01
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004997660	0	32	0.0	-49.65	278.28	0.31	-49.34
N#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004997661	0	38	0.0	-76.87	326.03	1.85	-75.02
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004997662	0	36	0.0	-61.24	306.50	-0.99	-62.23
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004997663	0	38	0.0	-66.04	309.76	-0.77	-66.81
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004997664	0	32	0.0	-55.45	279.42	-1.17	-56.62
CC1=C(C(=O)[N-]S(=O)(=O)CCCC#N)OC(C[NH3+])=C1	REAL250004997666	0	34	0.0	-86.23	309.95	-0.46	-86.69
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997667	0	34	0.0	-51.53	304.21	-1.02	-52.55
N#CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004997668	0	37	0.0	-58.64	325.22	1.99	-56.65
N#CCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004997669	0	38	0.0	-64.54	323.22	1.75	-62.79
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004997670	1	30	0.0	-60.18	282.97	-4.67	-64.85
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004997671	0	31	0.0	-62.96	287.99	-0.80	-63.76
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004997672	0	38	0.0	-62.44	312.94	1.43	-61.01
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997673	0	38	0.0	-66.85	328.66	1.74	-65.11
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004997674	0	40	0.0	-73.59	318.88	0.66	-72.93
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004997676	0	32	0.0	-50.83	276.86	0.22	-50.61
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997677	0	37	0.0	-58.26	312.70	1.05	-57.21
N#CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004997678	0	37	0.0	-95.22	334.41	-0.58	-95.80
N#CCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004997679	0	35	0.0	-41.09	288.21	1.74	-39.35
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004997680	0	35	0.0	-64.87	291.66	0.59	-64.28
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004997681	0	35	0.0	-55.42	298.09	1.30	-54.12
N#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004997682	0	34	0.0	-71.11	291.21	0.51	-70.60
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004997685	0	34	0.0	-91.99	309.13	0.80	-91.19
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004997686	0	34	0.0	-67.69	291.07	0.47	-67.22
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997688	1	36	0.0	-49.60	306.79	-0.25	-49.85
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997691	0	39	0.0	-47.35	323.87	1.81	-45.54
N#CCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004997693	0	39	0.0	-80.56	336.11	0.85	-79.71
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004997695	1	34	0.0	-59.61	292.02	-0.43	-60.04
N#CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004997696	0	37	0.0	-45.96	323.88	1.58	-44.38
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004997697	0	34	0.0	-81.12	309.13	0.79	-80.33
N#CCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004997698	0	36	0.0	-78.27	314.62	0.07	-78.20
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004997703	0	37	0.0	-68.02	308.87	1.20	-66.82
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004997704	0	32	0.0	-48.09	282.35	0.56	-47.53
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC1	REAL250004997706	1	34	0.0	-57.44	292.69	0.05	-57.39
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997707	1	36	0.0	-55.96	305.07	-0.13	-56.09
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004997708	0	38	0.0	-69.85	318.04	1.83	-68.02
N#CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004997709	0	31	0.0	-70.68	287.53	-4.43	-75.11
N#CCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004997710	0	36	0.0	-67.75	304.61	-1.64	-69.39
N#CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004997711	0	34	0.0	-47.40	303.66	1.44	-45.96
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004997712	0	37	0.0	-64.28	305.30	-0.04	-64.32
N#CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004997713	0	34	0.0	-57.50	303.53	1.15	-56.35
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997715	0	36	0.0	-57.63	310.71	0.97	-56.66
COC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]CC1	REAL250004997716	0	38	0.0	-56.36	310.10	-0.73	-57.09
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004997717	0	34	0.0	-45.64	291.19	0.78	-44.86
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997718	1	34	0.0	-53.43	312.85	-0.28	-53.71
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004997720	0	34	0.0	-45.64	291.19	0.77	-44.87
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997721	1	34	0.0	-53.45	312.85	-0.28	-53.73
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997722	1	36	0.0	-50.19	302.27	0.07	-50.12
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004997723	0	32	0.0	-75.87	285.11	0.55	-75.32
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004997724	0	34	0.0	-44.44	292.73	0.81	-43.63
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004997725	0	40	0.0	-73.96	331.14	1.91	-72.05
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004997726	0	32	0.0	-70.98	283.27	-0.80	-71.78
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004997728	0	40	0.0	-76.09	331.30	1.93	-74.16
N#CCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004997729	0	38	0.0	-75.87	325.43	0.84	-75.03
N#CCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004997730	1	29	0.0	-46.76	274.07	-0.26	-47.02
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997731	1	34	0.0	-52.58	301.79	-2.44	-55.02
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997732	1	36	0.0	-50.36	311.11	0.04	-50.32
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004997734	0	37	0.0	-54.85	308.80	1.18	-53.67
N#CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004997735	0	37	0.0	-66.34	325.15	1.22	-65.12
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]CC1	REAL250004997736	0	37	0.0	-59.00	304.92	0.86	-58.14
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]C1	REAL250004997737	0	37	0.0	-48.31	304.91	1.10	-47.21
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]C1	REAL250004997738	0	34	0.0	-60.71	291.74	0.22	-60.49
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]C1	REAL250004997739	0	37	0.0	-56.18	306.33	1.50	-54.68
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004997741	0	37	0.0	-82.32	311.80	0.17	-82.15
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004997742	0	37	0.0	-64.24	305.29	-0.04	-64.28
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997743	0	36	0.0	-45.43	299.46	-0.05	-45.48
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]1	REAL250004997746	0	34	0.0	-54.43	291.21	0.67	-53.76
N#CCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004997747	0	35	0.0	-45.47	300.24	-0.92	-46.39
N#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004997750	1	30	0.0	-86.71	295.38	-2.32	-89.03
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997751	0	36	0.0	-67.58	305.72	-0.53	-68.11
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997754	0	37	0.0	-48.49	330.46	0.56	-47.93
C=CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]1	REAL250004997755	0	38	0.0	-51.79	321.04	2.27	-49.52
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004997757	0	37	0.0	-44.60	303.11	1.17	-43.43
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004997759	0	31	0.0	-86.18	292.06	-1.10	-87.28
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004997760	0	35	0.0	-51.24	296.25	0.80	-50.44
N#CCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004997761	0	31	0.0	-61.77	279.13	-0.24	-62.01
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997762	0	36	0.0	-67.31	304.18	-1.95	-69.26
N#CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004997763	0	38	0.0	-48.31	328.07	0.22	-48.09
N#CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004997764	0	34	0.0	-45.82	293.02	0.28	-45.54
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004997768	0	35	0.0	-63.99	303.16	0.87	-63.12
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997770	0	36	0.0	-73.25	296.56	-0.37	-73.62
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004997771	0	35	0.0	-65.70	305.17	1.07	-64.63
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004997772	0	34	0.0	-78.06	300.28	0.57	-77.49
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004997773	0	38	0.0	-53.88	325.16	2.15	-51.73
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004997774	0	32	0.0	-75.31	299.47	-1.99	-77.30
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997778	0	42	0.0	-44.82	338.49	2.17	-42.65
C[NH2+]C(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CN(C)N=C1	REAL250004997779	1	37	0.0	-51.10	329.03	0.21	-50.89
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997780	0	38	0.0	-67.28	323.00	-0.55	-67.83
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997781	1	39	0.0	-49.60	325.01	0.41	-49.19
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997782	0	36	0.0	-46.78	311.28	1.32	-45.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC1	REAL250004997784	0	34	0.0	-55.99	289.74	0.76	-55.23
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997785	0	36	0.0	-45.61	310.37	1.16	-44.45
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997786	0	34	0.0	-43.98	298.86	1.12	-42.86
N#CCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004997788	0	35	0.0	-74.22	303.15	-0.24	-74.46
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997789	0	37	0.0	-61.93	307.57	1.06	-60.87
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004997790	0	33	0.0	-89.03	308.68	-2.80	-91.83
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004997791	0	34	0.0	-69.18	292.63	0.50	-68.68
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004997792	0	32	0.0	-70.97	283.27	-0.80	-71.77
N#CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004997794	0	34	0.0	-48.39	290.86	-0.42	-48.81
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]CCO1	REAL250004997795	0	35	0.0	-49.93	297.28	-1.05	-50.98
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004997797	1	34	0.0	-50.02	299.57	0.05	-49.97
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004997798	0	37	0.0	-70.53	315.06	1.27	-69.26
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004997799	0	35	0.0	-86.30	312.22	2.08	-84.22
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997801	1	37	0.0	-50.87	323.95	0.60	-50.27
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004997802	0	32	0.0	-70.98	283.27	-0.80	-71.78
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997803	0	39	0.0	-45.37	315.78	0.33	-45.04
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004997804	0	37	0.0	-63.83	304.84	0.96	-62.87
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004997805	1	34	0.0	-50.75	296.03	-0.16	-50.91
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC[NH2+]1	REAL250004997808	0	37	0.0	-56.09	303.97	1.27	-54.82
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004997810	0	34	0.0	-47.56	300.63	0.83	-46.73
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004997811	0	37	0.0	-75.66	302.52	0.96	-74.70
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997812	0	37	0.0	-46.44	312.51	1.29	-45.15
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004997813	0	37	0.0	-59.90	302.22	1.04	-58.86
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004997814	0	33	0.0	-73.42	304.46	-1.04	-74.46
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997815	0	36	0.0	-71.25	314.86	1.17	-70.08
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=C1	REAL250004997816	0	37	0.0	-91.18	326.81	1.53	-89.65
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997820	1	39	0.0	-50.54	328.70	0.55	-49.99
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004997821	0	37	0.0	-61.81	307.90	0.00	-61.81
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004997822	0	38	0.0	-66.02	307.50	1.32	-64.70
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997823	0	39	0.0	-45.39	315.78	0.32	-45.07
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997824	0	40	0.0	-44.29	332.84	1.82	-42.47
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004997825	1	29	0.0	-45.62	274.29	-0.22	-45.84
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997826	0	34	0.0	-49.12	288.13	0.55	-48.57
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004997827	0	41	0.0	-62.59	336.72	2.58	-60.01
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997829	1	37	0.0	-59.69	311.89	0.23	-59.46
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997830	1	40	0.0	-58.28	320.58	0.89	-57.39
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004997832	1	35	0.0	-50.99	302.85	-2.10	-53.09
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997833	0	39	0.0	-46.65	320.39	0.48	-46.17
N#CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004997834	0	40	0.0	-63.81	331.37	2.18	-61.63
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004997835	0	37	0.0	-94.34	330.64	1.58	-92.76
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997836	1	36	0.0	-60.10	323.57	-0.70	-60.80
N#CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004997838	0	40	0.0	-69.55	331.00	1.02	-68.53
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004997840	0	32	0.0	-46.41	279.38	-2.90	-49.31
N#CCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004997841	1	33	0.0	-47.92	279.33	-0.88	-48.80
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997842	0	34	0.0	-45.94	300.17	-2.34	-48.28
N#CCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004997843	0	35	0.0	-65.10	299.96	1.25	-63.85
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997844	0	36	0.0	-49.26	318.87	-0.62	-49.88
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997845	1	37	0.0	-60.36	306.20	0.16	-60.20
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997847	0	37	0.0	-65.03	307.60	0.68	-64.35
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997848	0	33	0.0	-49.38	299.95	-2.58	-51.96
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997849	0	40	0.0	-67.67	316.21	1.22	-66.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004997850	0	33	0.0	-80.37	304.15	-1.01	-81.38
N#CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004997852	0	38	0.0	-63.93	317.83	-1.04	-64.97
N#CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004997853	0	40	0.0	-63.85	331.36	2.18	-61.67
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997854	1	40	0.0	-59.46	329.76	0.66	-58.80
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004997855	0	36	0.0	-79.76	315.52	-1.74	-81.50
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997856	1	35	0.0	-63.59	307.27	-2.00	-65.59
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004997857	0	40	0.0	-62.47	318.99	0.62	-61.85
N#CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004997858	0	40	0.0	-57.94	329.17	1.12	-56.82
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004997859	0	34	0.0	-70.04	304.55	0.53	-69.51
N#CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004997860	0	35	0.0	-82.03	303.91	-1.14	-83.17
N#CCCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004997861	0	35	0.0	-78.20	309.49	1.06	-77.14
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004997863	0	38	0.0	-64.49	316.52	1.34	-63.15
N#CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004997864	0	37	0.0	-65.49	315.55	1.48	-64.01
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997865	1	36	0.0	-50.37	311.14	0.04	-50.33
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004997868	1	41	0.0	-49.81	340.76	1.59	-48.22
N#CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004997869	0	38	0.0	-74.92	320.23	-1.65	-76.57
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]1	REAL250004997870	0	40	0.0	-62.18	330.18	1.68	-60.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC#N)CC(OC)C1	REAL250004997871	0	38	0.0	-60.31	323.14	-0.26	-60.57
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004997872	1	35	0.0	-58.48	301.14	-3.81	-62.29
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCC#N)[NH2+]C1	REAL250004997873	0	40	0.0	-44.46	325.50	1.87	-42.59
N#CCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004997875	0	33	0.0	-53.84	289.62	-1.66	-55.50
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004997876	0	41	0.0	-65.36	324.07	2.00	-63.36
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004997877	0	34	0.0	-73.31	293.59	-0.48	-73.79
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004997879	0	32	0.0	-72.47	282.52	0.53	-71.94
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004997880	0	35	0.0	-69.92	308.48	-0.90	-70.82
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004997881	0	38	0.0	-86.16	313.77	0.48	-85.68
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004997882	0	34	0.0	-67.69	291.07	0.49	-67.20
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004997883	0	31	0.0	-50.05	294.10	-0.25	-50.30
N#CCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004997884	0	35	0.0	-74.73	308.67	0.13	-74.60
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004997885	0	38	0.0	-66.22	321.52	1.73	-64.49
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004997886	0	38	0.0	-50.00	307.44	1.43	-48.57
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997888	0	38	0.0	-63.70	315.92	0.27	-63.43
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004997889	0	31	0.0	-56.57	288.46	-1.21	-57.78
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004997890	0	41	0.0	-43.76	339.90	2.53	-41.23
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004997891	0	38	0.0	-45.80	315.37	1.73	-44.07
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997892	0	37	0.0	-68.08	311.93	1.09	-66.99
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004997893	0	40	0.0	-76.73	323.01	1.02	-75.71
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004997894	0	38	0.0	-44.18	324.69	2.01	-42.17
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004997896	1	34	0.0	-56.44	303.62	0.04	-56.40
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997897	1	35	0.0	-56.75	306.88	-2.05	-58.80
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC[NH2+]CC1	REAL250004997898	0	41	0.0	-64.89	334.72	2.04	-62.85
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004997900	1	38	0.0	-51.87	320.65	-1.29	-53.16
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997901	0	37	0.0	-47.23	301.35	1.22	-46.01
N#CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004997902	0	35	0.0	-44.88	306.24	0.03	-44.85
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997903	0	37	0.0	-68.06	311.92	1.09	-66.97
N#CCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004997904	0	31	0.0	-79.65	294.65	-0.92	-80.57
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004997905	0	34	0.0	-45.85	293.02	0.28	-45.57
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004997906	0	34	0.0	-45.88	293.52	0.27	-45.61
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004997907	0	34	0.0	-45.37	298.67	0.80	-44.57
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]C1	REAL250004997908	0	35	0.0	-64.56	305.85	0.43	-64.13
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997909	0	40	0.0	-65.39	326.79	1.46	-63.93
C=CC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]CC1	REAL250004997910	0	41	0.0	-70.27	325.89	1.69	-68.58
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004997911	0	41	0.0	-47.16	334.11	2.11	-45.05
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]1	REAL250004997912	0	37	0.0	-47.06	306.01	1.30	-45.76
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004997913	0	41	0.0	-48.39	333.16	2.12	-46.27
N#CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004997914	0	41	0.0	-45.08	335.89	2.41	-42.67
N#CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004997915	0	31	0.0	-53.69	286.84	-1.27	-54.96
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004997916	0	41	0.0	-70.09	346.05	2.58	-67.51
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004997917	1	41	0.0	-51.82	329.80	1.50	-50.32
CC1CCC(C(=O)[N-]S(=O)(=O)CCCC#N)[NH2+]C1	REAL250004997918	0	37	0.0	-45.44	312.49	1.27	-44.17
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997919	0	33	0.0	-57.55	304.35	-1.32	-58.87
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997920	1	36	0.0	-56.07	297.83	-0.33	-56.40
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004997921	0	38	0.0	-46.76	320.19	1.65	-45.11
N#CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004997922	0	34	0.0	-58.36	296.99	0.57	-57.79
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)[NH2+]C1	REAL250004997923	0	37	0.0	-50.22	304.98	1.05	-49.17
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004997924	0	41	0.0	-63.22	327.43	1.94	-61.28
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004997925	1	34	0.0	-57.36	305.30	-0.15	-57.51
N#CCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004997926	0	34	0.0	-72.56	304.87	-2.10	-74.66
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004997927	0	35	0.0	-48.51	301.09	1.34	-47.17
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004997928	0	39	0.0	-77.59	334.57	2.36	-75.23
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004997929	0	40	0.0	-86.62	330.08	0.91	-85.71
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004997930	1	40	0.0	-55.61	306.36	0.92	-54.69
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004997931	0	38	0.0	-50.56	307.87	1.58	-48.98
N#CCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004997933	0	35	0.0	-73.71	308.50	0.09	-73.62
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997934	0	34	0.0	-73.18	300.55	-0.30	-73.48
N#CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004997935	0	37	0.0	-77.38	319.40	0.48	-76.90
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]CC1	REAL250004997936	0	39	0.0	-60.52	326.62	2.41	-58.11
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004997937	0	34	0.0	-74.48	297.26	-0.38	-74.86
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004997938	0	34	0.0	-59.94	292.44	-0.55	-60.49
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997939	1	33	0.0	-44.12	301.27	-1.36	-45.48
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004997940	0	41	0.0	-63.51	340.71	2.46	-61.05
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004997941	0	38	0.0	-68.49	329.34	0.89	-67.60
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCC#N)[NH2+]1	REAL250004997942	0	37	0.0	-43.47	312.18	1.46	-42.01
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004997943	0	38	0.0	-51.71	308.05	1.14	-50.57
N#CCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004997944	0	38	0.0	-77.89	311.84	2.18	-75.71
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004997946	0	38	0.0	-62.14	321.61	1.56	-60.58
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997947	0	36	0.0	-69.32	308.04	0.05	-69.27
N#CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004997948	0	34	0.0	-69.83	298.52	-0.05	-69.88
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004997949	1	38	0.0	-58.12	314.76	0.71	-57.41
N#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004997950	0	37	0.0	-81.47	331.51	1.39	-80.08
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004997951	0	37	0.0	-72.54	311.81	0.15	-72.39
CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC[NH2+]C1	REAL250004997954	0	37	0.0	-70.03	311.65	0.96	-69.07
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997955	0	37	0.0	-46.65	313.60	1.00	-45.65
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997956	0	37	0.0	-46.50	313.60	1.02	-45.48
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004997957	0	35	0.0	-56.55	301.35	-1.72	-58.27
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004997958	1	32	0.0	-58.19	284.08	-0.50	-58.69
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004997959	0	34	0.0	-73.89	305.34	0.25	-73.64
N#CCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004997960	0	30	0.0	-72.04	278.09	-1.45	-73.49
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997961	0	39	0.0	-73.14	319.94	0.63	-72.51
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1CCC[NH2+]1	REAL250004997962	0	40	0.0	-62.83	323.36	1.76	-61.07
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004997963	0	41	0.0	-46.10	336.22	2.38	-43.72
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004997964	1	37	0.0	-51.23	311.11	0.56	-50.67
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997965	1	40	0.0	-51.01	336.30	0.92	-50.09
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004997966	1	41	0.0	-53.23	338.73	1.77	-51.46
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004997967	0	41	0.0	-51.37	322.35	0.93	-50.44
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004997969	0	41	0.0	-63.03	341.48	1.31	-61.72
N#CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004997970	0	37	0.0	-53.70	309.71	0.94	-52.76
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004997971	0	41	0.0	-87.96	331.78	0.86	-87.10
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004997973	0	38	0.0	-48.99	315.00	1.79	-47.20
C[C@@]1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[C@@H]([NH3+])C1	REAL250004997974	0	37	0.0	-70.72	312.10	0.01	-70.71
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004997975	0	39	0.0	-76.13	319.37	2.18	-73.95
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997976	1	40	0.0	-52.47	343.94	-0.73	-53.20
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997977	1	37	0.0	-52.51	323.64	-1.48	-53.99
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997978	0	37	0.0	-47.41	313.48	0.96	-46.45
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004997979	0	35	0.0	-73.72	305.48	-2.10	-75.82
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997980	0	34	0.0	-58.05	306.34	0.99	-57.06
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004997981	0	37	0.0	-70.82	308.86	1.17	-69.65
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997982	1	39	0.0	-47.74	317.93	0.47	-47.27
N#CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004997984	0	34	0.0	-48.57	303.11	0.81	-47.76
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004997985	0	41	0.0	-59.70	326.59	0.87	-58.83
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004997986	0	37	0.0	-72.54	311.82	0.15	-72.39
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997987	0	38	0.0	-83.68	324.29	-1.52	-85.20
N#CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004997988	0	41	0.0	-64.78	329.65	1.73	-63.05
N#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004997990	0	37	0.0	-67.24	312.99	1.22	-66.02
N#CCCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004997991	0	40	0.0	-81.78	321.96	0.61	-81.17
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004997993	0	33	0.0	-86.51	305.06	-1.11	-87.62
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004997994	0	41	0.0	-66.03	317.95	1.30	-64.73
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004997995	1	30	0.0	-87.12	286.56	-1.87	-88.99
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004997996	1	41	0.0	-54.02	322.00	1.46	-52.56
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004997997	0	34	0.0	-60.05	291.36	-0.34	-60.39
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997998	0	40	0.0	-62.47	327.65	1.03	-61.44
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004997999	0	38	0.0	-68.34	314.22	1.86	-66.48
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004998000	0	38	0.0	-75.43	317.80	-0.37	-75.80
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004998001	0	38	0.0	-47.46	304.06	0.80	-46.66
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004998002	0	41	0.0	-79.11	335.93	2.21	-76.90
N#CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004998003	0	38	0.0	-48.12	318.69	2.48	-45.64
N#CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004998005	0	32	0.0	-72.90	288.73	-0.37	-73.27
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004998006	1	41	0.0	-58.42	310.84	0.85	-57.57
N#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004998007	1	35	0.0	-59.59	307.05	0.41	-59.18
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CCCC#N)C=N1	REAL250004998008	0	37	0.0	-74.43	329.66	-0.21	-74.64
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004998009	0	38	0.0	-70.74	323.59	-0.53	-71.27
N#CCCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004998010	0	38	0.0	-77.09	324.61	-1.39	-78.48
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998011	0	39	0.0	-48.26	324.20	0.45	-47.81
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004998012	0	35	0.0	-54.64	297.54	-0.30	-54.94
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004998013	0	31	0.0	-74.47	290.81	-2.98	-77.45
N#CCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004998013	1	31	0.0	-89.72	290.71	-2.97	-92.69
N#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004998014	0	37	0.0	-43.18	309.16	1.47	-41.71
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004998015	0	38	0.0	-73.34	315.00	1.37	-71.97
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998016	0	36	0.0	-45.44	299.46	-0.05	-45.49
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998017	0	36	0.0	-46.76	302.38	-0.15	-46.91
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004998018	0	37	0.0	-43.16	309.15	1.47	-41.69
CC12CC(C(=O)[N-]S(=O)(=O)CCCC#N)(C1)[NH2+]C2	REAL250004998019	0	35	0.0	-55.24	304.75	0.71	-54.53
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998021	0	39	0.0	-47.01	324.37	0.61	-46.40
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004998022	0	37	0.0	-70.83	308.86	1.18	-69.65
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004998023	0	41	0.0	-70.81	330.76	1.97	-68.84
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]C2	REAL250004998024	0	35	0.0	-72.76	302.03	1.00	-71.76
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1=CC[NH2+]C1	REAL250004998025	0	38	0.0	-60.87	322.07	1.34	-59.53
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]C1	REAL250004998026	0	40	0.0	-47.18	317.04	2.31	-44.87
N#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004998027	0	38	0.0	-49.43	319.18	2.11	-47.32
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004998028	0	35	0.0	-49.22	292.15	-2.17	-51.39
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004998029	0	34	0.0	-63.98	291.96	-0.43	-64.41
CC(C)(C(=O)[N-]S(=O)(=O)CCCC#N)C1CC[NH2+]C1	REAL250004998030	0	40	0.0	-72.15	323.69	1.25	-70.90
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004998031	1	38	0.0	-51.74	318.05	1.22	-50.52
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004998032	1	35	0.0	-48.37	298.20	1.19	-47.18
N#CCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004998033	0	33	0.0	-78.61	294.69	-2.68	-81.29
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004998036	0	38	0.0	-68.40	313.92	1.38	-67.02
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004998037	0	41	0.0	-62.84	327.67	2.20	-60.64
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004998038	1	30	0.0	-84.39	295.82	-2.08	-86.47
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998039	0	34	0.0	-75.02	308.60	-1.13	-76.15
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998040	0	42	0.0	-62.46	335.47	1.33	-61.13
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004998043	0	41	0.0	-78.38	335.63	2.23	-76.15
CC1(CC(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]C1	REAL250004998044	0	37	0.0	-58.98	307.24	0.80	-58.18
N#CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004998045	0	41	0.0	-77.45	343.10	2.63	-74.82
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998046	0	33	0.0	-73.16	289.72	-0.89	-74.05
N#CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004998047	0	33	0.0	-90.33	308.07	-1.10	-91.43
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998048	0	34	0.0	-55.98	293.44	-0.06	-56.04
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004998049	0	36	0.0	-47.47	318.79	-0.22	-47.69
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004998050	0	35	0.0	-63.15	299.19	-0.20	-63.35
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004998051	0	35	0.0	-76.00	298.40	0.88	-75.12
N#CCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004998052	0	35	0.0	-74.09	304.55	-2.11	-76.20
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC([NH3+])CCO1	REAL250004998053	0	38	0.0	-63.47	317.31	-1.50	-64.97
N#CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004998054	0	38	0.0	-64.31	313.00	0.77	-63.54
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004998055	0	35	0.0	-74.39	297.34	1.20	-73.19
N#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004998056	0	38	0.0	-61.06	314.25	1.42	-59.64
CC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC([NH3+])C1	REAL250004998057	0	34	0.0	-72.26	295.05	-0.58	-72.84
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004998058	0	35	0.0	-73.07	305.47	0.32	-72.75
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004998059	0	36	0.0	-50.93	302.94	-1.13	-52.06
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCC#N)O1	REAL250004998060	0	38	0.0	-71.47	318.28	0.50	-70.97
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004998061	1	32	0.0	-75.13	295.07	0.11	-75.02
N#CCCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004998062	0	38	0.0	-72.22	320.48	0.77	-71.45
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998063	0	37	0.0	-59.10	308.43	0.83	-58.27
CC1(C)COC(C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]1	REAL250004998064	0	38	0.0	-66.65	319.71	0.40	-66.25
N#CCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004998065	0	37	0.0	-72.38	313.24	0.05	-72.33
N#CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004998066	0	35	0.0	-63.74	298.47	0.82	-62.92
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004998067	0	38	0.0	-76.28	307.93	1.59	-74.69
N#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004998068	0	35	0.0	-60.43	303.06	0.89	-59.54
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998069	0	40	0.0	-65.00	329.58	1.40	-63.60
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004998070	0	34	0.0	-80.30	299.96	-0.35	-80.65
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004998071	0	34	0.0	-74.24	303.26	-0.30	-74.54
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004998072	0	32	0.0	-81.72	287.49	-0.34	-82.06
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004998073	0	34	0.0	-42.41	306.11	0.86	-41.55
N#CCCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004998074	0	38	0.0	-56.48	313.23	0.60	-55.88
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004998075	1	38	0.0	-52.24	317.16	-1.11	-53.35
N#CCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004998076	0	32	0.0	-62.88	282.70	0.34	-62.54
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004998078	1	35	0.0	-45.18	299.64	-0.67	-45.85
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004998079	0	35	0.0	-46.69	295.04	0.99	-45.70
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004998080	0	38	0.0	-48.99	324.35	-0.31	-49.30
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004998081	0	38	0.0	-46.96	328.30	-0.17	-47.13
N#CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004998082	1	38	0.0	-53.83	315.87	1.35	-52.48
N#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004998083	0	34	0.0	-86.14	313.68	-1.30	-87.44
CC1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C[NH2+]1	REAL250004998084	0	34	0.0	-64.28	293.68	0.42	-63.86
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998085	0	39	0.0	-45.51	318.56	0.32	-45.19
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004998086	0	38	0.0	-40.73	310.88	-1.36	-42.09
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004998087	0	40	0.0	-41.05	322.51	0.94	-40.11
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004998088	0	35	0.0	-69.93	291.71	0.01	-69.92
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004998089	0	34	0.0	-36.64	287.66	0.70	-35.94
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004998090	0	32	0.0	-68.90	282.05	-0.58	-69.48
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004998091	1	38	0.0	-48.82	302.72	0.29	-48.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC1	REAL250004998092	0	34	0.0	-46.40	284.64	0.55	-45.85
N#CCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004998094	0	32	0.0	-46.13	275.82	0.21	-45.92
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004998095	0	41	0.0	-57.48	322.80	1.48	-56.00
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]C1	REAL250004998097	0	38	0.0	-44.55	314.03	-0.10	-44.65
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004998098	0	32	0.0	-45.08	276.30	0.01	-45.07
N#CCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004998099	0	35	0.0	-62.51	293.23	0.95	-61.56
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004998100	0	38	0.0	-71.70	319.60	0.68	-71.02
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998102	0	36	0.0	-40.85	307.22	0.10	-40.75
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998103	0	36	0.0	-46.95	319.69	-0.64	-47.59
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004998104	0	28	0.0	-77.84	279.24	-0.90	-78.74
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998105	0	36	0.0	-40.82	307.22	0.10	-40.72
N#CCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004998106	0	35	0.0	-61.20	305.01	0.54	-60.66
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004998107	0	34	0.0	-57.01	294.05	0.71	-56.30
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1CCC[NH2+]C1	REAL250004998108	0	40	0.0	-65.97	322.30	1.51	-64.46
CC(CC(=O)[N-]S(=O)(=O)CCC#N)C1CC[NH2+]CC1	REAL250004998109	0	40	0.0	-68.00	322.48	1.54	-66.46
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)CCC#N)=CS1	REAL250004998110	0	30	0.0	-77.29	293.51	-2.43	-79.72
N#CCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004998111	0	32	0.0	-39.19	287.33	0.45	-38.74
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004998112	0	41	0.0	-42.48	324.60	2.05	-40.43
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004998113	0	38	0.0	-59.66	305.18	1.20	-58.46
N#CCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004998114	0	32	0.0	-69.22	275.92	0.56	-68.66
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004998115	1	40	0.0	-43.62	315.02	1.02	-42.60
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998117	0	36	0.0	-62.87	294.17	-0.84	-63.71
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998118	0	37	0.0	-39.79	294.63	-0.21	-40.00
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004998119	0	34	0.0	-78.44	303.85	0.14	-78.30
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998120	0	34	0.0	-56.84	287.91	-0.15	-56.99
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998121	1	34	0.0	-37.84	314.53	-0.64	-38.48
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004998123	0	35	0.0	-86.92	311.02	1.16	-85.76
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998124	0	38	0.0	-53.30	314.06	-0.34	-53.64
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]C1	REAL250004998125	0	35	0.0	-49.84	302.14	-1.01	-50.85
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998126	1	34	0.0	-55.15	310.50	-0.22	-55.37
N#CCCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004998128	0	37	0.0	-66.64	304.97	0.55	-66.09
CC(C)C(C(=O)[N-]S(=O)(=O)CCC#N)C(C)[NH3+]	REAL250004998129	0	36	0.0	-42.93	294.12	-0.72	-43.65
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998130	0	39	0.0	-39.96	304.10	0.00	-39.96
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998131	1	31	0.0	-50.27	288.97	-1.00	-51.27
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998132	0	34	0.0	-64.35	286.62	-0.68	-65.03
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004998133	0	35	0.0	-48.89	296.63	0.97	-47.92
CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]1	REAL250004998134	0	34	0.0	-43.82	285.30	1.02	-42.80
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998135	0	37	0.0	-45.96	322.26	2.52	-43.44
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004998136	0	28	0.0	-73.98	270.87	-1.89	-75.87
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004998137	0	35	0.0	-64.15	310.99	-1.14	-65.29
N#CCCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004998137	1	35	0.0	-82.34	312.16	-0.95	-83.29
N#CCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004998139	0	34	0.0	-72.58	316.32	-0.11	-72.69
N#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004998140	0	32	0.0	-79.20	287.03	-0.51	-79.71
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004998141	1	35	0.0	-50.65	297.39	0.02	-50.63
N#CCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004998142	0	33	0.0	-77.69	298.50	1.14	-76.55
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998143	0	39	0.0	-45.03	310.67	0.07	-44.96
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998144	0	34	0.0	-53.70	290.92	0.39	-53.31
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004998145	0	38	0.0	-69.16	321.61	1.88	-67.28
N#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004998146	0	31	0.0	-60.40	274.83	-0.27	-60.67
N#CCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004998147	0	32	0.0	-49.50	278.55	-3.08	-52.58
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004998149	0	34	0.0	-64.81	290.33	-0.63	-65.44
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004998150	0	34	0.0	-44.34	279.44	-0.65	-44.99
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004998151	0	34	0.0	-54.66	283.80	-0.85	-55.51
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004998152	0	37	0.0	-45.11	296.58	-0.12	-45.23
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004998153	0	34	0.0	-65.85	291.18	-0.57	-66.42
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]1	REAL250004998154	0	34	0.0	-60.10	290.70	0.43	-59.67
N#CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004998156	0	33	0.0	-56.26	281.20	0.47	-55.79
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004998157	0	35	0.0	-36.23	302.80	1.30	-34.93
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004998162	0	36	0.0	-45.20	293.16	-0.87	-46.07
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004998163	0	35	0.0	-40.74	294.18	0.55	-40.19
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998165	0	35	0.0	-45.93	302.89	-1.21	-47.14
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004998166	0	32	0.0	-61.70	277.58	-1.67	-63.37
N#CCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004998168	0	35	0.0	-68.43	304.54	1.08	-67.35
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004998169	0	33	0.0	-54.20	284.97	-1.74	-55.94
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004998170	0	35	0.0	-54.77	288.27	-1.55	-56.32
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)OC(C[NH3+])=C1	REAL250004998172	0	31	0.0	-76.49	288.45	-1.24	-77.73
COCC1(C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]CCO1	REAL250004998173	0	36	0.0	-47.32	308.32	-2.44	-49.76
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998174	0	31	0.0	-45.48	282.71	-1.80	-47.28
N#CCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004998175	0	34	0.0	-51.09	303.72	1.21	-49.88
N#CCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004998176	0	35	0.0	-56.03	301.72	0.98	-55.05
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)CCC#N)CCOCC1	REAL250004998177	0	38	0.0	-39.60	297.18	-0.73	-40.33
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004998178	1	27	0.0	-54.89	261.47	-5.45	-60.34
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004998179	0	28	0.0	-56.98	266.49	-1.58	-58.56
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004998180	0	35	0.0	-54.44	291.42	0.67	-53.77
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998181	0	35	0.0	-51.64	305.45	0.94	-50.70
N#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004998182	0	37	0.0	-64.96	297.38	-0.12	-65.08
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998184	0	34	0.0	-51.32	291.20	0.27	-51.05
N#CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004998185	0	34	0.0	-84.74	312.91	-1.36	-86.10
N#CCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004998187	0	32	0.0	-68.21	278.00	0.52	-67.69
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004998188	0	41	0.0	-42.07	318.74	2.49	-39.58
N#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004998189	0	35	0.0	-79.79	310.34	-1.48	-81.27
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004998190	0	32	0.0	-55.76	270.21	-0.22	-55.98
N#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004998191	0	32	0.0	-45.54	276.58	0.51	-45.03
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004998192	0	30	0.0	-81.62	295.39	-2.34	-83.96
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004998195	0	31	0.0	-82.34	287.63	0.02	-82.32
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004998198	1	35	0.0	-38.96	307.79	2.09	-36.87
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998199	0	36	0.0	-40.45	302.37	1.03	-39.42
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004998201	0	37	0.0	-41.84	323.58	1.55	-40.29
N#CCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004998202	0	36	0.0	-72.37	314.62	0.08	-72.29
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004998203	0	34	0.0	-39.91	302.38	0.80	-39.11
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004998204	0	31	0.0	-73.15	287.63	0.01	-73.14
N#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004998209	0	34	0.0	-60.48	287.37	0.42	-60.06
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004998211	0	35	0.0	-60.99	297.89	0.99	-60.00
N#CCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004998212	0	33	0.0	-60.24	283.11	-2.42	-62.66
N#CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004998213	0	34	0.0	-57.20	283.80	-0.82	-58.02
COC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998215	0	35	0.0	-49.90	288.60	-1.50	-51.40
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998216	1	31	0.0	-46.66	291.38	-1.06	-47.72
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998218	1	31	0.0	-46.65	291.36	-1.06	-47.71
N#CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004998219	0	37	0.0	-64.98	309.64	1.13	-63.85
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004998220	1	35	0.0	-41.32	301.91	2.64	-38.68
N#CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004998222	0	37	0.0	-67.51	309.80	1.16	-66.35
N#CCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004998223	0	35	0.0	-67.11	303.93	0.06	-67.05
N#CCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004998225	0	34	0.0	-48.22	287.31	0.40	-47.82
N#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004998226	0	34	0.0	-57.08	303.65	0.44	-56.64
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998227	0	34	0.0	-51.34	283.43	0.08	-51.26
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]C1	REAL250004998228	0	34	0.0	-41.79	283.41	0.32	-41.47
CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]C1	REAL250004998229	0	34	0.0	-47.96	284.83	0.72	-47.24
N#CCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004998231	0	37	0.0	-63.00	324.70	1.52	-61.48
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004998233	0	31	0.0	-49.76	285.63	-0.04	-49.80
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004998234	0	34	0.0	-73.26	290.31	-0.62	-73.88
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004998235	0	34	0.0	-57.15	283.79	-0.82	-57.97
N#CCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004998237	0	32	0.0	-38.92	278.74	-1.70	-40.62
N#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004998239	1	27	0.0	-76.51	273.88	-3.10	-79.61
N#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004998244	0	37	0.0	-41.84	323.61	1.54	-40.30
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998246	0	34	0.0	-42.53	308.96	-0.22	-42.75
C=CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]1	REAL250004998248	0	35	0.0	-42.38	299.54	1.50	-40.88
N#CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004998249	0	40	0.0	-49.21	309.81	0.44	-48.77
N#CCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004998251	0	34	0.0	-37.44	281.61	0.39	-37.05
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004998254	0	28	0.0	-76.23	270.56	-1.88	-78.11
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004998255	0	35	0.0	-57.34	301.84	2.32	-55.02
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004998256	0	32	0.0	-42.85	274.75	0.02	-42.83
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998257	0	33	0.0	-58.20	282.68	-2.73	-60.93
N#CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004998258	0	35	0.0	-40.94	306.57	-0.55	-41.49
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998259	0	37	0.0	-59.54	320.42	-3.19	-62.73
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004998260	0	37	0.0	-41.83	323.58	1.55	-40.28
CC(C(=O)[N-]S(=O)(=O)CCC#N)C([NH3+])C1=CC=CC=C1	REAL250004998262	0	37	0.0	-37.36	312.80	1.34	-36.02
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004998263	0	35	0.0	-75.09	307.77	2.07	-73.02
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004998264	0	35	0.0	-67.40	302.17	2.01	-65.39
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004998265	1	40	0.0	-43.41	326.91	0.87	-42.54
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004998268	0	32	0.0	-56.36	281.66	0.09	-56.27
N#CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004998270	0	32	0.0	-56.19	283.67	0.29	-55.90
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004998272	0	31	0.0	-68.05	278.79	-0.21	-68.26
N#CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004998273	0	35	0.0	-44.09	303.66	1.37	-42.72
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004998274	0	29	0.0	-66.32	277.97	-2.77	-69.09
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998278	0	39	0.0	-38.00	316.99	1.39	-36.61
C[NH2+]C(C(=O)[N-]S(=O)(=O)CCC#N)C1=CN(C)N=C1	REAL250004998279	1	34	0.0	-43.46	307.53	-0.56	-44.02
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998280	0	35	0.0	-58.06	301.49	-1.32	-59.38
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998281	1	36	0.0	-42.91	303.52	-0.36	-43.27
N#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004998284	0	32	0.0	-66.01	281.65	-1.01	-67.02
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998285	0	34	0.0	-54.10	286.07	0.28	-53.82
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004998286	0	30	0.0	-81.91	287.18	-3.58	-85.49
N#CCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004998288	0	35	0.0	-37.47	309.22	1.96	-35.51
CC1(C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]CCO1	REAL250004998290	0	32	0.0	-43.65	275.78	-1.82	-45.47
N#CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004998292	0	34	0.0	-62.58	293.56	0.50	-62.08
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004998293	0	32	0.0	-77.42	290.72	1.30	-76.12
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004998295	0	32	0.0	-75.56	299.83	1.17	-74.39
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998296	1	34	0.0	-44.15	302.44	-0.18	-44.33
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998297	0	36	0.0	-39.13	294.28	-0.45	-39.58
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004998298	0	34	0.0	-52.50	283.34	0.18	-52.32
N#CCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004998300	0	38	0.0	-59.41	325.25	0.76	-58.65
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CCCC[NH2+]1	REAL250004998302	0	34	0.0	-46.09	282.47	0.49	-45.60
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004998304	0	31	0.0	-42.23	279.14	0.06	-42.17
N#CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004998305	0	34	0.0	-66.06	281.02	0.18	-65.88
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998306	0	34	0.0	-39.35	291.01	0.52	-38.83
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004998307	0	34	0.0	-52.32	280.72	0.26	-52.06
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004998308	0	30	0.0	-65.58	282.97	-1.82	-67.40
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004998310	0	33	0.0	-81.28	308.68	-2.82	-84.10
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CCC#N)C=C1	REAL250004998311	0	34	0.0	-81.01	305.31	0.75	-80.26
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998315	1	36	0.0	-43.62	307.20	-0.22	-43.84
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004998316	0	34	0.0	-53.93	286.41	-0.78	-54.71
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004998317	0	35	0.0	-57.86	286.00	0.54	-57.32
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998318	0	36	0.0	-39.17	294.28	-0.46	-39.63
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004998319	0	41	0.0	-76.66	334.56	1.00	-75.66
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998320	0	37	0.0	-37.79	311.34	1.04	-36.75
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004998321	0	38	0.0	-55.72	315.22	1.80	-53.92
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004998322	0	41	0.0	-62.89	322.57	1.70	-61.19
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998323	1	34	0.0	-49.96	290.39	-0.54	-50.50
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998324	1	37	0.0	-48.44	299.06	0.12	-48.32
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004998326	1	32	0.0	-44.35	281.36	-2.88	-47.23
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004998327	0	32	0.0	-42.82	296.16	0.58	-42.24
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998328	0	36	0.0	-40.50	298.89	-0.30	-40.80
N#CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004998329	0	37	0.0	-55.36	309.87	1.41	-53.95
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004998330	0	34	0.0	-84.67	309.14	0.81	-83.86
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998331	1	33	0.0	-53.28	302.10	-1.48	-54.76
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004998332	0	32	0.0	-77.50	299.84	1.14	-76.36
N#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004998334	0	37	0.0	-60.82	309.50	0.24	-60.58
N#CCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004998336	1	30	0.0	-41.85	257.84	-1.66	-43.51
N#CCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004998337	0	32	0.0	-56.08	278.46	0.47	-55.61
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998338	0	33	0.0	-42.49	297.38	-1.40	-43.89
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998339	1	34	0.0	-50.42	284.70	-0.62	-51.04
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998341	0	34	0.0	-51.93	284.44	-0.14	-52.07
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998343	0	30	0.0	-43.16	278.46	-3.36	-46.52
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998344	0	37	0.0	-58.14	294.71	0.44	-57.70
N#CCCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004998345	0	35	0.0	-74.94	309.19	-1.47	-76.41
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004998346	0	30	0.0	-72.86	282.65	-1.79	-74.65
N#CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004998347	0	34	0.0	-66.68	309.83	-2.60	-69.28
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)SC(C[NH3+])=N1	REAL250004998349	1	30	0.0	-73.90	291.33	-2.28	-76.18
N#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004998350	0	35	0.0	-52.92	296.33	-1.82	-54.74
N#CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004998351	0	37	0.0	-55.37	309.87	1.41	-53.96
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998352	1	37	0.0	-49.70	308.26	-0.12	-49.82
N#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004998354	0	33	0.0	-70.75	294.02	-2.52	-73.27
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998355	1	32	0.0	-53.53	285.77	-2.78	-56.31
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004998356	0	37	0.0	-55.87	297.50	-0.16	-56.03
N#CCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004998357	0	37	0.0	-68.74	307.36	0.75	-67.99
N#CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004998358	0	37	0.0	-51.63	307.67	0.34	-51.29
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004998359	0	31	0.0	-60.36	282.44	-0.23	-60.59
N#CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004998360	0	32	0.0	-72.00	282.41	-1.92	-73.92
N#CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004998361	0	32	0.0	-71.88	287.99	0.28	-71.60
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004998365	0	35	0.0	-56.89	295.02	0.56	-56.33
N#CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004998366	0	34	0.0	-56.65	294.16	0.64	-56.01
N#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004998367	0	38	0.0	-63.93	310.50	-1.86	-65.79
N#CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004998368	0	38	0.0	-78.28	324.63	-0.28	-78.56
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004998371	1	38	0.0	-43.19	319.27	0.81	-42.38
N#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004998372	0	35	0.0	-66.30	298.73	-2.42	-68.72
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]1	REAL250004998373	0	37	0.0	-54.61	308.68	0.90	-53.71
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC#N)CC(OC)C1	REAL250004998375	0	35	0.0	-50.21	301.64	-1.04	-51.25
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998376	1	38	0.0	-46.71	298.62	-1.62	-48.33
N#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004998377	1	32	0.0	-48.93	279.65	-4.58	-53.51
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCC#N)[NH2+]C1	REAL250004998378	0	37	0.0	-37.39	304.00	1.09	-36.30
N#CCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004998379	0	30	0.0	-44.60	268.12	-2.44	-47.04
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004998380	0	38	0.0	-57.47	302.57	1.22	-56.25
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998381	0	37	0.0	-36.88	323.75	2.45	-34.43
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004998382	1	40	0.0	-43.43	326.91	0.87	-42.56
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004998387	0	32	0.0	-62.99	286.98	-1.68	-64.67
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004998388	0	35	0.0	-77.05	292.27	-0.30	-77.35
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004998389	0	40	0.0	-41.45	328.08	1.15	-40.30
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004998390	0	28	0.0	-44.57	272.61	-1.02	-45.59
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004998391	1	38	0.0	-37.71	319.07	-0.62	-38.33
N#CCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004998392	0	32	0.0	-66.20	287.17	-0.65	-66.85
N#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004998393	0	34	0.0	-43.72	308.79	0.87	-42.85
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004998394	0	35	0.0	-57.34	300.02	0.94	-56.40
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004998395	0	41	0.0	-50.18	337.45	2.43	-47.75
N#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004998396	0	35	0.0	-41.68	285.94	0.65	-41.03
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998399	0	35	0.0	-55.84	294.38	-0.50	-56.34
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004998400	0	28	0.0	-50.71	266.97	-1.99	-52.70
N#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004998401	0	38	0.0	-37.42	318.40	1.75	-35.67
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004998402	0	35	0.0	-38.50	293.88	0.95	-37.55
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004998404	0	40	0.0	-39.69	319.58	1.05	-38.64
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998405	0	34	0.0	-58.39	290.39	0.32	-58.07
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004998406	0	37	0.0	-69.90	300.98	-0.17	-70.07
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004998407	0	35	0.0	-37.28	303.01	1.25	-36.03
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004998408	0	41	0.0	-43.92	331.14	2.41	-41.51
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004998410	1	31	0.0	-49.68	282.12	-0.74	-50.42
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998411	1	32	0.0	-47.21	285.43	-2.83	-50.04
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC[NH2+]CC1	REAL250004998412	0	38	0.0	-57.95	313.23	1.26	-56.69
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004998413	0	41	0.0	-40.67	328.00	1.89	-38.78
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004998415	1	35	0.0	-45.59	299.15	-2.07	-47.66
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998416	1	34	0.0	-60.59	306.79	-1.33	-61.92
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998417	0	34	0.0	-40.66	279.86	0.44	-40.22
N#CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004998418	0	32	0.0	-38.64	284.74	-0.75	-39.39
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998419	0	34	0.0	-58.37	290.36	0.32	-58.05
N#CCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004998420	0	28	0.0	-71.40	273.15	-1.70	-73.10
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004998421	0	31	0.0	-39.12	277.17	0.03	-39.09
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004998422	0	41	0.0	-72.22	328.05	1.75	-70.47
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]C1	REAL250004998423	0	32	0.0	-56.77	284.36	-0.35	-57.12
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004998424	0	35	0.0	-80.78	307.79	2.07	-78.71
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998425	0	37	0.0	-57.36	305.30	0.68	-56.68
C=CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998426	0	38	0.0	-63.02	304.39	0.92	-62.10
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004998427	0	38	0.0	-40.16	312.62	1.34	-38.82
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]1	REAL250004998428	0	34	0.0	-40.43	284.50	0.52	-39.91
N#CCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004998429	0	30	0.0	-44.92	290.12	0.23	-44.69
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004998430	0	38	0.0	-41.34	311.66	1.34	-40.00
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004998431	0	38	0.0	-38.00	314.39	1.63	-36.37
N#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004998432	0	28	0.0	-48.29	265.34	-2.05	-50.34
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004998433	0	38	0.0	-60.85	324.55	1.81	-59.04
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004998435	1	38	0.0	-43.99	304.41	0.89	-43.10
CC1CCC(C(=O)[N-]S(=O)(=O)CCC#N)[NH2+]C1	REAL250004998436	0	34	0.0	-38.34	291.01	0.49	-37.85
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998437	0	30	0.0	-50.42	282.83	-2.10	-52.52
C=CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]CC1	REAL250004998438	0	41	0.0	-45.26	315.67	2.27	-42.99
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004998439	0	35	0.0	-39.62	298.69	0.87	-38.75
N#CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004998441	0	31	0.0	-50.74	275.49	-0.21	-50.95
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)[NH2+]C1	REAL250004998443	0	34	0.0	-42.88	283.48	0.27	-42.61
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004998444	0	38	0.0	-51.80	305.93	1.16	-50.64
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004998445	1	31	0.0	-48.00	283.80	-0.93	-48.93
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998446	0	36	0.0	-46.94	319.69	-0.64	-47.58
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004998447	0	32	0.0	-41.33	279.59	0.56	-40.77
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004998448	0	36	0.0	-69.41	311.72	1.65	-67.76
N#CCCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004998449	0	41	0.0	-47.54	319.09	1.21	-46.33
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004998450	0	37	0.0	-77.24	308.58	0.13	-77.11
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004998451	0	35	0.0	-73.70	307.95	0.81	-72.89
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004998452	1	37	0.0	-47.32	284.86	0.14	-47.18
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CC[NH2+]CC1	REAL250004998453	0	40	0.0	-50.18	315.49	1.22	-48.96
N#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004998454	0	34	0.0	-50.61	312.57	-0.77	-51.38
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004998455	0	35	0.0	-43.21	286.37	0.80	-42.41
N#CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004998457	0	32	0.0	-65.29	287.00	-0.68	-65.97
N#CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004998459	0	34	0.0	-69.28	297.98	-0.30	-69.58
C#CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]CC1	REAL250004998460	0	36	0.0	-52.96	305.15	1.63	-51.33
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000746	0	36	0.0	-50.98	319.28	0.23	-50.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCC1	REAL250005000747	0	34	0.0	-57.72	297.74	-0.34	-58.06
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000748	0	33	0.0	-50.24	296.88	-0.71	-50.95
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000749	0	36	0.0	-49.91	318.37	0.05	-49.86
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000750	0	34	0.0	-46.52	305.50	0.12	-46.40
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005000751	0	34	0.0	-74.90	300.65	-0.57	-75.47
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005000752	0	32	0.0	-70.99	289.93	-1.67	-72.66
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005000753	0	34	0.0	-54.57	300.10	-1.42	-55.99
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005000754	1	34	0.0	-52.56	306.21	-0.95	-53.51
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005000755	0	32	0.0	-71.02	289.90	-1.68	-72.70
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005000756	1	34	0.0	-53.65	302.67	-1.18	-54.83
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000757	0	33	0.0	-66.72	297.26	-0.83	-67.55
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000758	0	33	0.0	-53.13	291.46	-0.86	-53.99
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005000759	0	31	0.0	-74.03	282.52	-2.10	-76.13
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000760	0	33	0.0	-72.89	291.81	-2.08	-74.97
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000761	0	36	0.0	-76.91	322.85	0.07	-76.84
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005000762	1	29	0.0	-48.80	280.71	-1.23	-50.03
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000763	0	34	0.0	-51.08	300.44	-0.54	-51.62
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005000765	0	32	0.0	-47.68	286.02	-3.85	-51.53
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000766	0	34	0.0	-49.71	306.83	-3.29	-53.00
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005000767	1	31	0.0	-56.56	282.35	-1.77	-58.33
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000768	0	33	0.0	-78.26	296.80	-2.08	-80.34
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000769	0	30	0.0	-50.20	273.88	-1.44	-51.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC1	REAL250005000770	0	31	0.0	-58.77	285.94	-0.62	-59.39
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000771	1	36	0.0	-52.84	317.83	-0.95	-53.79
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005000773	0	34	0.0	-78.13	300.25	-1.46	-79.59
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005000774	0	29	0.0	-74.00	273.98	-1.38	-75.38
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005000775	0	32	0.0	-73.00	289.15	-0.45	-73.45
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000776	1	31	0.0	-54.23	289.38	-2.07	-56.30
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005000779	0	34	0.0	-66.73	297.86	-0.54	-67.27
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005000780	0	34	0.0	-49.74	299.67	-0.68	-50.42
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005000781	0	34	0.0	-49.00	303.84	-0.88	-49.88
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000782	1	36	0.0	-57.11	305.53	-1.44	-58.55
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005000783	0	34	0.0	-77.90	312.89	-3.20	-81.10
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000784	0	34	0.0	-77.36	308.57	-1.40	-78.76
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005000785	0	34	0.0	-79.18	303.92	-1.36	-80.54
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005000786	0	34	0.0	-62.99	300.43	-1.64	-64.63
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000787	0	36	0.0	-74.31	316.05	-1.05	-75.36
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005000788	0	34	0.0	-72.61	305.19	-1.04	-73.65
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000789	0	33	0.0	-63.60	301.55	-0.66	-64.26
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005000791	1	32	0.0	-59.11	292.13	-1.60	-60.71
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005000792	0	30	0.0	-76.68	286.11	-2.56	-79.24
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000793	0	34	0.0	-63.05	314.35	-0.11	-63.16
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005000795	0	34	0.0	-66.19	299.34	-1.40	-67.59
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005000796	0	32	0.0	-75.82	295.40	-1.38	-77.20
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000800	0	36	0.0	-50.77	309.01	-1.11	-51.88
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000801	0	36	0.0	-50.81	309.06	-1.10	-51.91
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000803	0	33	0.0	-50.78	292.39	-1.61	-52.39
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000804	0	33	0.0	-50.81	292.39	-1.61	-52.42
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005000805	0	34	0.0	-58.98	299.83	-1.52	-60.50
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000808	1	33	0.0	-53.61	296.29	-1.73	-55.34
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000809	0	34	0.0	-54.21	300.01	-0.61	-54.82
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005000810	0	28	0.0	-72.11	267.13	-2.52	-74.63
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC([NH3+])C1	REAL250005000811	0	34	0.0	-76.31	303.70	-1.66	-77.97
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005000812	0	32	0.0	-84.88	294.14	-1.34	-86.22
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005000813	0	32	0.0	-68.62	290.71	-0.75	-69.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C[NH2+]1	REAL250005000814	0	34	0.0	-67.72	301.66	-0.70	-68.42
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000815	1	36	0.0	-47.29	317.73	-1.24	-48.53
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000816	1	36	0.0	-49.20	316.76	-0.98	-50.18
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000817	0	36	0.0	-45.52	318.18	-0.86	-46.38
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250005000818	0	34	0.0	-43.49	304.23	-0.29	-43.78
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000819	0	36	0.0	-45.31	318.16	-0.86	-46.17
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005000820	0	32	0.0	-51.04	294.53	-0.88	-51.92
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000821	1	34	0.0	-48.94	314.14	-1.23	-50.17
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000822	0	34	0.0	-59.23	300.07	-0.73	-59.96
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000823	0	33	0.0	-70.79	297.00	-1.90	-72.69
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005000824	0	31	0.0	-51.79	290.59	-2.00	-53.79
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000825	0	33	0.0	-44.61	292.01	-1.87	-46.48
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005000826	0	32	0.0	-80.41	298.38	-1.47	-81.88
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000827	0	34	0.0	-48.49	305.21	-1.01	-49.50
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C1	REAL250005000828	0	34	0.0	-62.11	308.46	-0.32	-62.43
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000829	0	34	0.0	-71.98	309.54	-2.51	-74.49
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250005000830	0	34	0.0	-46.87	305.88	-1.23	-48.10
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250005000831	0	34	0.0	-72.87	308.61	-1.30	-74.17
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250005000832	0	34	0.0	-41.59	299.22	-1.26	-42.85
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005000833	0	31	0.0	-60.22	288.24	-1.91	-62.13
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005000834	0	32	0.0	-46.16	292.73	-0.31	-46.47
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250005000835	0	32	0.0	-47.92	291.10	-2.09	-50.01
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005000836	0	32	0.0	-43.72	286.11	-0.53	-44.25
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005000837	0	31	0.0	-44.94	284.00	-1.13	-46.07
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250005000838	0	34	0.0	-67.57	302.16	-0.49	-68.06
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005000839	0	30	0.0	-68.86	283.33	-2.55	-71.41
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250005000840	0	34	0.0	-62.12	302.04	-0.50	-62.62
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000841	1	27	0.0	-49.18	261.00	-3.31	-52.49
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000842	1	33	0.0	-48.11	295.95	-1.62	-49.73
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000843	1	36	0.0	-49.51	317.54	-1.04	-50.55
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005000844	0	33	0.0	-74.06	304.83	-1.76	-75.82
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000846	1	30	0.0	-47.56	279.08	-2.50	-50.06
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000848	0	27	0.0	-46.51	262.01	-2.02	-48.53
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250005000850	1	34	0.0	-53.87	303.74	-1.48	-55.35
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250005000851	0	36	0.0	-75.88	326.33	-0.98	-76.86
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000853	0	30	0.0	-58.53	283.56	-1.47	-60.00
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005000854	0	32	0.0	-42.04	292.53	-0.37	-42.41
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1)C1CC1	REAL250005000855	1	34	0.0	-50.29	303.66	-0.95	-51.24
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000856	0	30	0.0	-46.37	279.01	-2.49	-48.86
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000857	1	36	0.0	-49.87	316.51	-1.23	-51.10
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005000858	0	31	0.0	-59.64	283.81	-1.24	-60.88
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250005000859	0	31	0.0	-68.66	299.27	-5.49	-74.15
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250005000860	0	34	0.0	-45.05	315.40	0.38	-44.67
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250005000861	0	34	0.0	-55.16	315.27	0.09	-55.07
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000862	0	33	0.0	-43.05	300.86	-0.66	-43.71
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000863	0	36	0.0	-55.28	322.41	-0.09	-55.37
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005000864	0	31	0.0	-42.60	292.92	-0.39	-42.99
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000865	1	27	0.0	-49.05	260.62	-3.31	-52.36
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250005000866	0	34	0.0	-43.10	302.13	-0.23	-43.33
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000867	0	30	0.0	-44.92	278.12	-1.45	-46.37
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000868	1	33	0.0	-47.62	295.18	-1.56	-49.18
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005000869	0	31	0.0	-45.87	285.19	-1.19	-47.06
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250005000870	0	34	0.0	-43.48	302.91	-0.29	-43.77
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000871	1	27	0.0	-49.21	260.63	-3.31	-52.52
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000872	1	33	0.0	-48.29	293.87	-1.89	-50.18
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000873	1	36	0.0	-48.06	313.17	-0.93	-48.99
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005000874	0	32	0.0	-71.89	295.89	-0.48	-72.37
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250005000875	0	34	0.0	-42.55	303.31	-0.22	-42.77
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250005000876	0	32	0.0	-66.00	294.99	-1.73	-67.73
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000877	0	30	0.0	-44.97	283.69	-1.16	-46.13
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005000878	0	31	0.0	-68.21	287.39	-2.07	-70.28
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000879	1	33	0.0	-48.30	301.32	-1.79	-50.09
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250005000880	1	29	0.0	-42.97	285.23	-1.22	-44.19
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000881	1	34	0.0	-50.40	313.51	-3.50	-53.90
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000882	0	30	0.0	-45.21	278.90	-1.51	-46.72
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000883	1	36	0.0	-48.31	322.82	-1.01	-49.32
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000884	0	30	0.0	-64.20	279.22	-2.66	-66.86
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC[NH2+]C1	REAL250005000885	0	34	0.0	-58.69	303.46	-0.82	-59.51
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000886	0	30	0.0	-46.19	278.22	-2.42	-48.61
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000887	0	30	0.0	-46.21	278.23	-2.42	-48.63
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000888	0	36	0.0	-45.32	314.08	-1.18	-46.50
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005000889	1	31	0.0	-52.83	285.58	-2.02	-54.85
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C1	REAL250005000890	1	32	0.0	-43.01	293.31	-2.64	-45.65
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCC[NH2+]1	REAL250005000891	0	34	0.0	-47.03	302.58	-0.50	-47.53
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C1	REAL250005000892	1	32	0.0	-43.02	293.31	-2.64	-45.66
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005000893	0	31	0.0	-64.86	295.63	-2.87	-67.73
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000894	0	36	0.0	-65.70	317.69	-1.38	-67.08
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000895	0	33	0.0	-67.54	301.31	-1.82	-69.36
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000896	0	33	0.0	-62.39	293.89	-2.17	-64.56
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250005000897	0	31	0.0	-58.16	290.15	-1.31	-59.47
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000898	1	30	0.0	-47.38	279.08	-2.50	-49.88
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250005000899	0	34	0.0	-44.04	303.98	-0.68	-44.72
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000901	0	36	0.0	-71.47	308.30	-1.34	-72.81
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C[NH2+]C1	REAL250005000902	0	31	0.0	-57.41	286.59	-1.61	-59.02
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000903	0	31	0.0	-67.40	290.37	-3.07	-70.47
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000904	0	29	0.0	-46.78	289.44	-0.67	-47.45
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000905	0	36	0.0	-44.42	322.98	0.27	-44.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CCC1	REAL250005000906	0	34	0.0	-50.34	301.48	-0.30	-50.64
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000907	0	33	0.0	-43.51	300.58	-0.68	-44.19
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000908	0	36	0.0	-43.25	322.08	0.09	-43.16
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000909	0	34	0.0	-41.06	309.81	0.12	-40.94
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250005000910	0	34	0.0	-66.98	304.35	-0.52	-67.50
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250005000911	0	32	0.0	-65.06	294.22	-1.68	-66.74
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250005000912	0	34	0.0	-47.73	303.05	-1.32	-49.05
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250005000913	1	34	0.0	-47.91	310.52	-0.95	-48.86
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250005000914	0	32	0.0	-65.12	294.23	-1.68	-66.80
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250005000915	1	34	0.0	-48.77	306.98	-1.18	-49.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000916	0	33	0.0	-59.22	300.96	-0.78	-60.00
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000917	0	33	0.0	-44.79	297.70	-0.79	-45.58
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005000918	0	31	0.0	-67.00	286.82	-2.11	-69.11
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000919	0	33	0.0	-65.25	295.50	-2.03	-67.28
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000920	0	36	0.0	-68.92	326.56	0.12	-68.80
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250005000921	1	29	0.0	-43.95	285.02	-1.23	-45.18
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000922	0	34	0.0	-45.58	304.77	-0.55	-46.13
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250005000924	0	32	0.0	-43.03	290.27	-3.85	-46.88
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000925	0	34	0.0	-43.90	311.12	-3.30	-47.20
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005000926	1	31	0.0	-50.41	286.64	-1.78	-52.19
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000927	0	33	0.0	-70.48	300.49	-2.04	-72.52
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000928	0	30	0.0	-44.82	278.12	-1.44	-46.26
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC1	REAL250005000929	0	31	0.0	-50.19	288.85	-0.53	-50.72
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000930	1	36	0.0	-47.91	322.09	-0.96	-48.87
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250005000932	0	34	0.0	-69.31	303.79	-1.49	-70.80
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005000933	0	29	0.0	-67.23	278.29	-1.38	-68.61
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005000934	0	32	0.0	-66.12	293.47	-0.45	-66.57
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000935	1	31	0.0	-45.59	294.15	-2.04	-47.63
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250005000938	0	34	0.0	-62.12	302.03	-0.50	-62.62
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250005000939	0	34	0.0	-44.38	304.78	-0.75	-45.13
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250005000940	0	34	0.0	-44.55	308.15	-0.88	-45.43
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000941	1	36	0.0	-50.21	309.23	-1.39	-51.60
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250005000942	0	34	0.0	-69.94	316.58	-3.16	-73.10
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000943	0	34	0.0	-69.36	312.27	-1.35	-70.71
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250005000944	0	34	0.0	-71.50	308.22	-1.37	-72.87
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250005000945	0	34	0.0	-55.75	304.17	-1.61	-57.36
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000946	0	36	0.0	-66.46	319.76	-1.01	-67.47
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250005000947	0	34	0.0	-65.81	309.47	-1.05	-66.86
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000948	0	33	0.0	-56.24	305.25	-0.62	-56.86
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005000950	1	32	0.0	-51.12	295.03	-1.50	-52.62
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005000951	0	30	0.0	-69.24	289.80	-2.51	-71.75
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000952	0	34	0.0	-55.87	318.04	-0.06	-55.93
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250005000954	0	34	0.0	-62.80	305.31	-1.53	-64.33
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005000955	0	32	0.0	-70.09	299.67	-1.38	-71.47
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000959	0	36	0.0	-45.01	313.34	-1.11	-46.12
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000960	0	36	0.0	-43.91	310.82	-1.02	-44.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000962	0	33	0.0	-45.39	296.71	-1.63	-47.02
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000963	0	33	0.0	-45.11	296.67	-1.62	-46.73
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250005000964	0	34	0.0	-53.66	304.16	-1.52	-55.18
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000967	1	33	0.0	-47.95	300.61	-1.74	-49.69
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=N1	REAL250005000968	0	34	0.0	-48.73	304.41	-1.06	-49.79
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005000969	0	28	0.0	-65.49	271.44	-2.54	-68.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)CC([NH3+])C1	REAL250005000970	0	34	0.0	-68.55	307.40	-1.61	-70.16
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005000971	0	32	0.0	-78.45	299.19	-1.41	-79.86
N#CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005000972	0	32	0.0	-60.71	293.67	-0.65	-61.36
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC(C#N)=CC=N2)C[NH2+]1	REAL250005000973	0	34	0.0	-59.38	304.59	-0.59	-59.97
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000974	1	36	0.0	-45.16	317.69	-1.25	-46.41
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000975	1	36	0.0	-46.10	317.69	-1.25	-47.35
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000976	0	36	0.0	-43.09	318.13	-0.86	-43.95
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)N=C1	REAL250005000977	0	34	0.0	-40.48	304.19	-0.28	-40.76
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000978	0	36	0.0	-44.37	318.14	-0.86	-45.23
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)N=C1	REAL250005000979	0	32	0.0	-47.73	293.66	-0.81	-48.54
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000980	1	34	0.0	-47.39	313.36	-1.18	-48.57
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000981	0	34	0.0	-54.26	303.11	-0.57	-54.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000982	0	33	0.0	-67.82	296.23	-1.85	-69.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)N=C1	REAL250005000983	0	31	0.0	-50.56	290.67	-2.01	-52.57
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000984	0	33	0.0	-61.38	294.57	-1.97	-63.35
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)N=C1	REAL250005000985	0	32	0.0	-77.75	298.35	-1.48	-79.23
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000986	0	34	0.0	-45.78	305.96	-1.07	-46.85
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C1	REAL250005000987	0	34	0.0	-59.25	308.41	-0.31	-59.56
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005000988	0	34	0.0	-69.50	308.77	-2.45	-71.95
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)N=C1	REAL250005000989	0	34	0.0	-62.50	309.21	-1.20	-63.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)N=C1	REAL250005000990	0	34	0.0	-71.06	307.53	-1.36	-72.42
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])N=C1	REAL250005000991	0	34	0.0	-38.61	299.92	-1.29	-39.90
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])N=C1	REAL250005000992	0	31	0.0	-57.87	287.44	-1.85	-59.72
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)N=C1	REAL250005000993	0	32	0.0	-44.93	292.69	-0.32	-45.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])N=C1	REAL250005000994	0	32	0.0	-45.17	291.08	-2.08	-47.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)N=C1	REAL250005000995	0	32	0.0	-41.48	286.83	-0.57	-42.05
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)N=C1	REAL250005000996	0	31	0.0	-41.93	283.98	-1.13	-43.06
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)N=C1	REAL250005000997	0	34	0.0	-65.71	302.13	-0.50	-66.21
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])N=C1	REAL250005000998	0	30	0.0	-66.18	282.53	-2.50	-68.68
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)N=C1	REAL250005000999	0	34	0.0	-60.94	302.00	-0.51	-61.45
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001000	1	27	0.0	-47.73	260.60	-3.33	-51.06
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001001	1	33	0.0	-46.56	295.17	-1.57	-48.13
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001002	1	36	0.0	-46.26	318.02	-1.25	-47.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])N=C1	REAL250005001003	0	33	0.0	-71.15	304.03	-1.70	-72.85
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001005	1	30	0.0	-46.24	279.04	-2.51	-48.75
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001007	0	27	0.0	-44.36	261.22	-1.96	-46.32
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)N=C1	REAL250005001009	1	34	0.0	-49.48	303.71	-1.48	-50.96
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])N=C1	REAL250005001010	0	36	0.0	-72.87	325.53	-0.92	-73.79
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001012	0	30	0.0	-56.05	282.78	-1.41	-57.46
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)N=C1	REAL250005001013	0	32	0.0	-42.40	294.01	-0.47	-42.87
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1)C1CC1	REAL250005001014	1	34	0.0	-46.39	305.81	-1.00	-47.39
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001015	0	30	0.0	-45.14	278.20	-2.44	-47.58
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001016	1	36	0.0	-48.05	315.73	-1.20	-49.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)N=C1	REAL250005001017	0	31	0.0	-57.72	283.79	-1.22	-58.94
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])N=C1	REAL250005001018	0	31	0.0	-66.16	298.45	-5.43	-71.59
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)N=C1	REAL250005001019	0	34	0.0	-41.96	315.36	0.40	-41.56
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)N=C1	REAL250005001020	0	34	0.0	-51.84	315.22	0.10	-51.74
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001021	0	33	0.0	-40.98	300.07	-0.59	-41.57
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001022	0	36	0.0	-52.86	321.63	-0.03	-52.89
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)N=C1	REAL250005001023	0	31	0.0	-40.93	292.89	-0.40	-41.33
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001024	1	27	0.0	-46.99	260.59	-3.32	-50.31
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)N=C1	REAL250005001025	0	34	0.0	-40.54	302.87	-0.29	-40.83
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001026	0	30	0.0	-43.27	278.10	-1.46	-44.73
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001027	1	33	0.0	-45.77	294.25	-1.89	-47.66
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)N=C1	REAL250005001028	0	31	0.0	-42.74	285.17	-1.18	-43.92
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)N=C1	REAL250005001029	0	34	0.0	-41.64	302.12	-0.24	-41.88
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001030	1	27	0.0	-46.96	260.22	-3.25	-50.21
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001031	1	33	0.0	-46.99	293.84	-1.90	-48.89
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001032	1	36	0.0	-46.77	313.15	-0.93	-47.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)N=C1	REAL250005001033	0	32	0.0	-69.53	295.87	-0.46	-69.99
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)N=C1	REAL250005001034	0	34	0.0	-40.20	303.27	-0.23	-40.43
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)N=C1	REAL250005001035	0	32	0.0	-64.01	294.19	-1.68	-65.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001036	0	30	0.0	-42.91	282.91	-1.11	-44.02
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)N=C1	REAL250005001037	0	31	0.0	-65.03	288.18	-2.13	-67.16
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001038	1	33	0.0	-46.73	300.56	-1.74	-48.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)N=C1	REAL250005001039	1	29	0.0	-40.29	283.03	-1.23	-41.52
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001040	1	34	0.0	-49.00	312.73	-3.45	-52.45
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001041	0	30	0.0	-43.16	278.11	-1.45	-44.61
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001042	1	36	0.0	-46.71	322.06	-0.96	-47.67
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001043	0	30	0.0	-61.68	278.43	-2.60	-64.28
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC[NH2+]C1	REAL250005001044	0	34	0.0	-56.76	302.66	-0.78	-57.54
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001045	0	30	0.0	-43.79	278.19	-2.43	-46.22
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001046	0	30	0.0	-45.08	278.19	-2.43	-47.51
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001047	0	36	0.0	-41.44	310.78	-1.03	-42.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)N=C1	REAL250005001048	1	31	0.0	-49.59	284.77	-1.96	-51.55
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)N=C1	REAL250005001049	1	32	0.0	-40.52	294.05	-2.68	-43.20
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCC[NH2+]1	REAL250005001050	0	34	0.0	-46.19	302.56	-0.51	-46.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)N=C1	REAL250005001051	1	32	0.0	-41.33	293.27	-2.63	-43.96
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])N=C1	REAL250005001052	0	31	0.0	-62.67	294.84	-2.81	-65.48
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001053	0	36	0.0	-62.81	316.64	-1.53	-64.34
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001054	0	33	0.0	-65.18	300.51	-1.76	-66.94
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001055	0	33	0.0	-43.16	293.40	-1.81	-44.97
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)N=C1	REAL250005001056	0	31	0.0	-55.59	290.17	-1.29	-56.88
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001057	1	30	0.0	-45.42	279.04	-2.51	-47.93
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)N=C1	REAL250005001058	0	34	0.0	-43.12	303.94	-0.68	-43.80
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001060	0	36	0.0	-68.62	307.48	-1.27	-69.89
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C[NH2+]C1	REAL250005001061	0	31	0.0	-55.72	285.80	-1.56	-57.28
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001062	0	31	0.0	-61.86	293.42	-3.08	-64.94
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001063	0	29	0.0	-44.71	288.65	-0.61	-45.32
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001064	0	36	0.0	-42.36	322.19	0.33	-42.03
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CCC1	REAL250005001065	0	34	0.0	-46.10	301.44	-0.29	-46.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001066	0	33	0.0	-41.36	299.79	-0.62	-41.98
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001067	0	36	0.0	-41.07	321.29	0.14	-40.93
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001068	0	34	0.0	-39.42	311.54	0.10	-39.32
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)N=C1	REAL250005001069	0	34	0.0	-63.68	304.32	-0.51	-64.19
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)N=C1	REAL250005001070	0	32	0.0	-62.42	294.18	-1.68	-64.10
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)N=C1	REAL250005001071	0	34	0.0	-44.18	301.78	-1.37	-45.55
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)N=C1	REAL250005001072	1	34	0.0	-45.45	312.16	-1.00	-46.45
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)N=C1	REAL250005001073	0	32	0.0	-62.46	294.19	-1.68	-64.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)N=C1	REAL250005001074	1	34	0.0	-46.22	306.95	-1.18	-47.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001075	0	33	0.0	-56.51	300.18	-0.73	-57.24
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001076	0	33	0.0	-43.28	296.93	-0.75	-44.03
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)N=C1	REAL250005001077	0	31	0.0	-64.08	286.78	-2.11	-66.19
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001078	0	33	0.0	-62.78	294.72	-1.98	-64.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001079	0	36	0.0	-66.00	325.78	0.17	-65.83
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)N=C1	REAL250005001080	1	29	0.0	-40.80	283.09	-1.25	-42.05
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001081	0	34	0.0	-44.37	304.72	-0.55	-44.92
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])N=C1	REAL250005001083	0	32	0.0	-43.80	290.23	-3.85	-47.65
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001084	0	34	0.0	-42.98	311.09	-3.30	-46.28
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)N=C1	REAL250005001085	1	31	0.0	-48.15	286.60	-1.78	-49.93
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001086	0	33	0.0	-67.59	299.71	-1.98	-69.57
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001087	0	30	0.0	-43.08	278.10	-1.46	-44.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC1	REAL250005001088	0	31	0.0	-48.68	288.83	-0.52	-49.20
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001089	1	36	0.0	-45.74	322.05	-0.96	-46.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)N=C1	REAL250005001091	0	34	0.0	-66.47	304.48	-1.53	-68.00
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)N=C1	REAL250005001092	0	29	0.0	-64.84	278.26	-1.39	-66.23
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)N=C1	REAL250005001093	0	32	0.0	-63.91	293.44	-0.45	-64.36
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001094	1	31	0.0	-46.35	292.29	-1.97	-48.32
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)N=C1	REAL250005001097	0	34	0.0	-58.16	302.14	-0.54	-58.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)N=C1	REAL250005001098	0	34	0.0	-41.99	304.72	-0.73	-42.72
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)N=C1	REAL250005001099	0	34	0.0	-42.01	308.12	-0.89	-42.90
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001100	1	36	0.0	-48.18	308.41	-1.33	-49.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])N=C1	REAL250005001101	0	34	0.0	-66.77	315.79	-3.10	-69.87
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001102	0	34	0.0	-66.20	311.47	-1.29	-67.49
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)N=C1	REAL250005001103	0	34	0.0	-68.23	308.18	-1.37	-69.60
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)N=C1	REAL250005001104	0	34	0.0	-51.47	304.14	-1.60	-53.07
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001105	0	36	0.0	-63.26	318.96	-0.95	-64.21
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)N=C1	REAL250005001106	0	34	0.0	-63.30	309.44	-1.05	-64.35
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001107	0	33	0.0	-53.76	304.46	-0.56	-54.32
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)N=C1	REAL250005001109	1	32	0.0	-49.02	295.00	-1.50	-50.52
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])N=C1	REAL250005001110	0	30	0.0	-67.34	289.00	-2.46	-69.80
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001111	0	34	0.0	-53.42	317.26	-0.01	-53.43
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])N=C1	REAL250005001113	0	34	0.0	-62.14	303.58	-1.51	-63.65
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)N=C1	REAL250005001114	0	32	0.0	-68.88	299.67	-1.38	-70.26
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001118	0	36	0.0	-44.03	313.29	-1.12	-45.15
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001119	0	36	0.0	-41.50	310.79	-1.02	-42.52
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001121	0	33	0.0	-42.83	296.64	-1.63	-44.46
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001122	0	33	0.0	-44.13	296.64	-1.63	-45.76
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])N=C1	REAL250005001123	0	34	0.0	-54.18	303.54	-1.50	-55.68
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001126	1	33	0.0	-45.80	300.56	-1.74	-47.54
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=N1	REAL250005001127	0	34	0.0	-48.80	302.90	-0.50	-49.30
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])N=C1	REAL250005001128	0	28	0.0	-63.03	271.38	-2.53	-65.56
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)CC([NH3+])C1	REAL250005001129	0	34	0.0	-65.50	307.38	-1.61	-67.11
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)N=C1	REAL250005001130	0	32	0.0	-74.92	298.40	-1.35	-76.27
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)N=C1	REAL250005001131	0	32	0.0	-58.51	293.63	-0.65	-59.16
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=N2)C[NH2+]1	REAL250005001132	0	34	0.0	-56.43	305.35	-0.64	-57.07
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001133	1	29	0.0	-46.21	278.26	-2.70	-48.91
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001135	0	29	0.0	-43.28	279.26	-1.41	-44.69
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001136	1	29	0.0	-45.97	278.48	-2.66	-48.63
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250005001137	1	29	0.0	-46.00	278.27	-2.70	-48.70
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=C1	REAL250005001138	1	42	0.0	-45.85	345.75	2.15	-43.70
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=C1	REAL250005001139	1	42	0.0	-45.83	345.74	2.15	-43.68
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001140	0	42	0.0	-43.67	346.18	2.50	-41.17
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250005001141	0	40	0.0	-41.64	331.45	3.15	-38.49
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001142	0	42	0.0	-43.69	346.19	2.50	-41.19
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250005001143	0	38	0.0	-50.58	321.77	2.59	-47.99
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001144	1	40	0.0	-47.29	341.41	2.22	-45.07
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1	REAL250005001145	0	40	0.0	-58.26	327.40	2.67	-55.59
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250005001146	0	39	0.0	-69.94	324.26	1.52	-68.42
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250005001147	0	37	0.0	-50.23	318.71	1.39	-48.84
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250005001148	0	39	0.0	-43.32	322.65	1.46	-41.86
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250005001149	0	38	0.0	-81.14	326.38	1.95	-79.19
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1	REAL250005001150	0	40	0.0	-47.29	333.23	2.39	-44.90
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)C1	REAL250005001151	0	40	0.0	-61.76	336.46	3.09	-58.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250005001152	0	40	0.0	-62.48	337.20	2.17	-60.31
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250005001153	0	40	0.0	-72.91	336.62	2.10	-70.81
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250005001154	0	40	0.0	-41.47	327.25	2.12	-39.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250005001155	0	37	0.0	-58.98	315.48	1.49	-57.49
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250005001156	0	38	0.0	-45.10	320.74	3.09	-42.01
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1	REAL250005001157	0	38	0.0	-48.91	318.38	1.24	-47.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250005001158	0	38	0.0	-42.19	314.10	2.82	-39.37
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250005001159	0	37	0.0	-43.43	311.25	2.32	-41.11
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250005001160	0	40	0.0	-67.54	330.16	2.90	-64.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250005001161	0	36	0.0	-67.94	310.58	0.90	-67.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250005001162	0	40	0.0	-62.66	330.04	2.87	-59.79
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005001163	1	33	0.0	-47.39	288.26	0.16	-47.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250005001164	1	39	0.0	-46.79	321.90	1.50	-45.29
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=C1	REAL250005001165	1	42	0.0	-45.84	345.75	2.15	-43.69
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250005001166	0	39	0.0	-73.44	332.08	1.70	-71.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001168	1	36	0.0	-46.06	307.09	0.90	-45.16
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001170	0	33	0.0	-44.74	289.27	1.43	-43.31
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250005001172	1	40	0.0	-53.44	330.98	1.97	-51.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1	REAL250005001173	0	42	0.0	-75.47	353.58	2.48	-72.99
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001175	0	36	0.0	-57.32	310.83	1.99	-55.33
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250005001176	0	38	0.0	-44.11	321.31	2.96	-41.15
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1	REAL250005001177	1	40	0.0	-50.93	331.65	2.46	-48.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250005001178	0	36	0.0	-44.47	306.24	0.93	-43.54
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001179	1	42	0.0	-49.59	343.77	2.23	-47.36
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250005001180	0	37	0.0	-59.57	312.30	2.10	-57.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1	REAL250005001181	0	37	0.0	-67.79	326.50	-2.03	-69.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250005001182	0	40	0.0	-43.19	342.62	3.84	-39.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250005001183	0	40	0.0	-53.79	342.49	3.55	-50.24
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250005001184	0	39	0.0	-41.32	328.12	2.80	-38.52
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=C1	REAL250005001185	0	42	0.0	-54.01	349.68	3.37	-50.64
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250005001186	0	37	0.0	-41.29	320.94	2.99	-38.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005001187	1	33	0.0	-47.38	288.26	0.16	-47.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250005001188	0	40	0.0	-41.87	330.15	3.17	-38.70
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001189	0	36	0.0	-43.62	306.16	1.95	-41.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250005001190	1	39	0.0	-46.73	322.31	1.51	-45.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250005001191	0	37	0.0	-44.45	312.45	2.27	-42.18
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250005001192	0	40	0.0	-42.28	330.62	3.08	-39.20
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005001193	1	33	0.0	-47.66	288.65	0.09	-47.57
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250005001194	1	39	0.0	-46.35	323.21	1.84	-44.51
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001195	1	42	0.0	-46.50	341.22	2.48	-44.02
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250005001196	0	38	0.0	-72.18	324.19	2.94	-69.24
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250005001197	0	40	0.0	-41.79	331.47	3.14	-38.65
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1	REAL250005001198	0	38	0.0	-65.72	322.24	1.60	-64.12
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001199	0	36	0.0	-43.31	310.95	2.28	-41.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250005001200	0	37	0.0	-67.91	315.42	1.32	-66.59
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001201	1	39	0.0	-46.47	328.60	1.66	-44.81
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001202	0	36	0.0	-43.61	306.16	1.95	-41.66
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001203	1	42	0.0	-46.48	350.10	2.44	-44.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250005001204	0	36	0.0	-63.01	306.48	0.80	-62.21
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1	REAL250005001205	0	40	0.0	-57.69	330.71	2.62	-55.07
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250005001206	0	36	0.0	-44.45	306.24	0.93	-43.52
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250005001207	0	36	0.0	-44.53	306.24	0.93	-43.60
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=C1	REAL250005001208	0	42	0.0	-42.11	338.84	2.34	-39.77
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250005001209	1	37	0.0	-52.52	312.82	1.44	-51.08
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1	REAL250005001211	0	40	0.0	-47.85	330.60	2.89	-44.96
CC1=CC=C(CS(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250005001213	0	37	0.0	-64.12	322.89	0.46	-63.66
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=C1	REAL250005001214	0	42	0.0	-64.75	344.95	2.08	-62.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250005001215	0	39	0.0	-66.60	328.55	1.64	-64.96
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250005001216	0	39	0.0	-42.14	321.51	1.51	-40.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001217	1	36	0.0	-46.05	307.10	0.90	-45.15
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250005001218	0	40	0.0	-42.51	332.00	2.68	-39.83
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=C1	REAL250005001220	0	42	0.0	-70.71	335.53	2.03	-68.68
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250005001221	0	37	0.0	-56.39	313.84	1.83	-54.56
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001222	0	37	0.0	-64.73	321.41	0.19	-64.54
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001223	0	35	0.0	-45.29	316.70	2.78	-42.51
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=C1	REAL250005001224	0	42	0.0	-42.58	350.24	3.72	-38.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CCC1	REAL250005001225	0	40	0.0	-49.96	328.71	3.16	-46.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001226	0	39	0.0	-41.94	327.84	2.79	-39.15
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001227	0	42	0.0	-41.55	349.34	3.55	-38.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1	REAL250005001228	0	40	0.0	-40.05	339.58	3.51	-36.54
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250005001229	0	40	0.0	-66.36	331.59	2.91	-63.45
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1	REAL250005001230	0	38	0.0	-65.74	322.23	1.60	-64.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250005001231	0	40	0.0	-46.21	331.05	2.04	-44.17
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250005001232	1	40	0.0	-45.27	340.21	2.40	-42.87
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1	REAL250005001233	0	38	0.0	-65.74	322.24	1.60	-64.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250005001234	1	40	0.0	-47.22	335.00	2.24	-44.98
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001235	0	39	0.0	-58.09	328.22	2.67	-55.42
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001236	0	39	0.0	-43.27	325.01	2.65	-40.62
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250005001237	0	37	0.0	-67.90	315.46	1.32	-66.58
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250005001238	0	39	0.0	-64.04	322.77	1.42	-62.62
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001239	0	42	0.0	-68.30	353.82	3.57	-64.73
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1	REAL250005001240	0	40	0.0	-45.50	327.29	2.95	-42.55
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1	REAL250005001242	0	38	0.0	-41.54	318.32	-0.50	-42.04
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250005001243	1	37	0.0	-49.13	314.65	1.63	-47.50
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250005001244	0	39	0.0	-69.59	327.75	1.42	-68.17
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001245	0	36	0.0	-43.59	306.15	1.96	-41.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2)CC1	REAL250005001246	0	37	0.0	-50.91	317.42	2.70	-48.21
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001247	1	42	0.0	-46.49	350.09	2.44	-44.05
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250005001249	0	40	0.0	-69.02	331.83	1.90	-67.12
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250005001250	0	35	0.0	-67.71	306.29	2.05	-65.66
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250005001251	0	38	0.0	-67.09	321.48	2.95	-64.14
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001252	1	37	0.0	-43.85	321.41	1.42	-42.43
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250005001255	0	40	0.0	-59.43	330.19	2.87	-56.56
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250005001256	0	40	0.0	-42.51	331.99	2.68	-39.83
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250005001257	0	40	0.0	-42.52	332.48	2.67	-39.85
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=C1	REAL250005001258	1	42	0.0	-49.82	336.76	2.07	-47.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1	REAL250005001259	0	40	0.0	-68.74	339.52	2.12	-66.62
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250005001260	0	40	0.0	-71.58	336.23	2.03	-69.55
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250005001261	0	40	0.0	-55.14	331.41	1.85	-53.29
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001262	0	42	0.0	-65.48	347.01	2.45	-63.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250005001263	0	40	0.0	-65.72	337.49	2.35	-63.37
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001264	0	39	0.0	-54.92	332.51	2.84	-52.08
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250005001265	1	38	0.0	-51.79	323.06	1.90	-49.89
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250005001266	0	36	0.0	-68.34	317.05	0.95	-67.39
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001267	0	40	0.0	-54.42	345.31	3.39	-51.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250005001269	0	40	0.0	-62.37	332.94	1.83	-60.54
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250005001270	0	38	0.0	-69.73	327.72	2.04	-67.69
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=C1	REAL250005001274	0	42	0.0	-43.45	341.34	2.25	-41.20
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=C1	REAL250005001275	0	42	0.0	-43.45	341.34	2.25	-41.20
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001277	0	39	0.0	-43.57	324.68	1.74	-41.83
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001278	0	39	0.0	-43.57	324.69	1.74	-41.83
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250005001279	0	40	0.0	-60.92	330.92	1.97	-58.95
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1	REAL250005001281	1	39	0.0	-46.48	328.59	1.66	-44.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1	REAL250005001282	0	40	0.0	-49.91	328.27	3.49	-46.42
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005001283	0	34	0.0	-64.84	299.43	0.87	-63.97
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1	REAL250005001284	0	40	0.0	-67.84	334.65	1.84	-66.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250005001285	0	38	0.0	-77.98	326.44	2.07	-75.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250005001286	0	38	0.0	-59.97	321.66	2.75	-57.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1	REAL250005001287	0	40	0.0	-56.17	332.33	2.81	-53.36
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250005001288	0	42	0.0	-69.57	345.75	2.28	-67.29
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250005001289	0	40	0.0	-50.02	340.19	2.15	-47.87
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250005001290	0	42	0.0	-44.08	341.34	2.30	-41.78
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250005001291	0	40	0.0	-58.72	336.97	2.26	-56.46
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250005001292	0	40	0.0	-42.99	333.47	3.12	-39.87
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250005001293	0	39	0.0	-67.60	332.07	1.67	-65.93
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005001294	1	36	0.0	-47.07	309.74	0.92	-46.15
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250005001295	1	42	0.0	-46.09	344.70	2.61	-43.48
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250005001296	0	42	0.0	-73.00	353.56	2.46	-70.54
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=C1	REAL250005001297	1	39	0.0	-45.85	328.58	1.66	-44.19
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250005001299	0	36	0.0	-44.54	310.75	2.20	-42.34
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC[NH2+]C)C=C1	REAL250005001301	0	39	0.0	-56.88	332.31	2.75	-54.13
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250005001302	0	39	0.0	-44.25	327.72	1.70	-42.55
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250005001303	0	40	0.0	-59.25	333.79	2.87	-56.38
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250005001304	0	42	0.0	-40.99	349.61	3.56	-37.43
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250005001305	0	40	0.0	-40.91	342.42	3.76	-37.15
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005001306	1	36	0.0	-47.10	309.74	0.92	-46.18
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=C1	REAL250005001307	0	39	0.0	-43.40	327.64	2.72	-40.68
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250005001308	1	42	0.0	-46.10	344.69	2.60	-43.50
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250005001309	0	40	0.0	-42.97	333.48	3.10	-39.87
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005001310	1	36	0.0	-47.12	309.74	0.92	-46.20
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250005001311	1	42	0.0	-46.55	343.39	2.25	-44.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001312	0	39	0.0	-42.97	332.43	3.05	-39.92
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250005001313	0	40	0.0	-67.46	336.88	2.09	-65.37
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001314	1	42	0.0	-46.23	350.08	2.43	-43.80
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=C1	REAL250005001315	0	39	0.0	-43.35	327.64	2.73	-40.62
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250005001316	0	39	0.0	-62.78	327.96	1.56	-61.22
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250005001317	0	39	0.0	-44.23	327.72	1.70	-42.53
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250005001318	0	39	0.0	-44.25	327.72	1.70	-42.55
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250005001319	1	40	0.0	-52.26	334.27	2.23	-50.03
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250005001320	0	42	0.0	-66.20	350.04	2.40	-63.80
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250005001321	0	42	0.0	-61.04	342.63	1.97	-59.07
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=C1	REAL250005001322	1	39	0.0	-45.86	328.58	1.66	-44.20
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250005001323	0	40	0.0	-56.12	335.32	2.60	-53.52
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001324	0	38	0.0	-44.93	338.18	3.54	-41.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001325	0	42	0.0	-41.64	349.32	3.57	-38.07
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)C=C1	REAL250005001326	0	42	0.0	-57.72	349.70	3.44	-54.28
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)C=C1	REAL250005001327	0	42	0.0	-43.00	346.49	3.41	-39.59
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250005001328	0	40	0.0	-67.46	336.94	2.09	-65.37
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250005001329	0	42	0.0	-63.83	344.25	2.18	-61.65
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250005001330	1	40	0.0	-48.91	336.13	2.39	-46.52
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250005001331	0	42	0.0	-69.20	349.24	2.18	-67.02
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=C1	REAL250005001332	0	39	0.0	-43.39	327.64	2.72	-40.67
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=C1	REAL250005001333	0	40	0.0	-50.63	338.91	3.46	-47.17
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250005001334	0	38	0.0	-67.45	327.77	2.81	-64.64
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001335	1	40	0.0	-45.74	341.82	2.20	-43.54
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001336	0	42	0.0	-54.56	353.99	3.60	-50.96
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)C=C1	REAL250005001339	0	42	0.0	-43.20	346.17	2.50	-40.70
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)C=C1	REAL250005001340	0	42	0.0	-43.22	346.17	2.50	-40.72
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250005001342	1	42	0.0	-46.24	350.08	2.43	-43.81
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005001343	0	37	0.0	-64.62	320.92	1.63	-62.99
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001344	1	37	0.0	-49.13	313.69	-1.93	-51.06
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001345	0	37	0.0	-47.27	315.31	-0.64	-47.91
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001346	1	37	0.0	-49.11	314.92	-1.99	-51.10
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250005001347	1	37	0.0	-49.36	314.17	-1.94	-51.30
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001348	0	37	0.0	-78.15	314.04	-3.59	-81.74
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005001349	0	35	0.0	-59.55	308.48	-3.74	-63.29
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001350	0	37	0.0	-52.81	312.40	-3.66	-56.47
NC(=O)C1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CC=C1	REAL250005001351	0	35	0.0	-67.79	305.27	-3.60	-71.39
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005001352	0	35	0.0	-51.60	301.03	-2.83	-54.43
NC(=O)C1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C1	REAL250005001353	0	34	0.0	-76.31	300.36	-4.25	-80.56
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001354	1	31	0.0	-56.15	278.42	-5.07	-61.22
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001355	1	37	0.0	-53.76	312.96	-3.30	-57.06
NC(=O)C1=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=CC=C1	REAL250005001356	0	37	0.0	-81.83	321.86	-3.45	-85.28
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001357	1	34	0.0	-54.65	296.87	-4.25	-58.90
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001359	0	31	0.0	-52.67	279.04	-3.71	-56.38
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001361	0	34	0.0	-65.45	300.60	-3.16	-68.61
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001362	0	34	0.0	-53.83	296.01	-4.18	-58.01
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005001363	0	35	0.0	-67.55	302.08	-3.05	-70.60
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001364	0	37	0.0	-49.14	317.90	-2.35	-51.49
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005001365	0	35	0.0	-49.24	310.73	-2.15	-51.39
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001366	1	31	0.0	-55.28	278.42	-5.07	-60.35
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001367	0	34	0.0	-51.69	295.93	-3.21	-54.90
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001368	1	37	0.0	-54.14	312.08	-3.64	-57.78
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005001369	0	35	0.0	-52.79	302.22	-2.88	-55.67
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001370	1	31	0.0	-55.55	278.04	-5.00	-60.55
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001371	1	37	0.0	-55.14	312.98	-3.32	-58.46
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001372	0	34	0.0	-51.21	300.73	-2.86	-54.07
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005001373	0	35	0.0	-75.17	305.18	-3.83	-79.00
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001374	1	37	0.0	-55.20	318.37	-3.48	-58.68
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001375	0	34	0.0	-51.66	295.94	-3.19	-54.85
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001376	0	34	0.0	-71.52	296.26	-4.34	-75.86
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001377	0	34	0.0	-53.77	296.01	-4.18	-57.95
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001378	0	34	0.0	-52.05	296.02	-4.18	-56.23
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005001379	1	35	0.0	-60.04	302.07	-3.72	-63.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001380	0	37	0.0	-73.89	318.33	-3.51	-77.40
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001381	0	37	0.0	-50.02	311.22	-3.56	-53.58
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001382	1	34	0.0	-53.59	296.87	-4.26	-57.85
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)C[NH2+]C1	REAL250005001383	0	35	0.0	-63.53	303.62	-3.31	-66.84
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001384	0	33	0.0	-53.08	306.48	-2.36	-55.44
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001385	0	37	0.0	-49.81	317.60	-2.36	-52.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001386	0	37	0.0	-66.18	317.98	-2.47	-68.65
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001387	0	37	0.0	-52.44	312.20	-2.51	-54.95
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005001388	0	35	0.0	-73.72	304.60	-3.86	-77.58
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001389	0	37	0.0	-72.58	312.54	-3.72	-76.30
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005001390	1	35	0.0	-56.59	304.38	-3.51	-60.10
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001391	0	37	0.0	-78.02	317.51	-3.72	-81.74
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001392	0	34	0.0	-51.54	295.93	-3.20	-54.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250005001393	0	35	0.0	-56.22	308.84	-2.72	-58.94
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005001394	0	33	0.0	-75.07	296.07	-3.12	-78.19
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001395	1	35	0.0	-53.60	310.11	-3.71	-57.31
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001396	0	37	0.0	-63.08	322.28	-2.31	-65.39
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001399	0	37	0.0	-52.86	314.48	-3.38	-56.24
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001400	0	37	0.0	-51.01	314.46	-3.38	-54.39
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250005001402	1	37	0.0	-53.94	318.37	-3.49	-57.43
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005001403	0	32	0.0	-72.69	289.22	-4.29	-76.98
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250005001404	1	42	0.0	-45.96	345.75	2.14	-43.82
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250005001405	1	42	0.0	-45.99	345.75	2.14	-43.85
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001406	0	42	0.0	-43.87	346.18	2.49	-41.38
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250005001407	0	40	0.0	-41.79	331.45	3.14	-38.65
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001408	0	42	0.0	-43.89	346.19	2.49	-41.40
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005001409	0	38	0.0	-50.64	321.87	2.59	-48.05
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001410	1	40	0.0	-47.38	341.41	2.21	-45.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250005001411	0	40	0.0	-58.41	327.40	2.66	-55.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250005001412	0	39	0.0	-70.09	324.27	1.51	-68.58
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005001413	0	37	0.0	-50.39	318.71	1.38	-49.01
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250005001414	0	39	0.0	-63.28	319.55	1.26	-62.02
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005001415	0	38	0.0	-81.21	326.38	1.94	-79.27
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250005001416	0	40	0.0	-47.45	333.23	2.37	-45.08
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)C1	REAL250005001417	0	40	0.0	-61.97	336.46	3.08	-58.89
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250005001418	0	40	0.0	-62.57	337.20	2.16	-60.41
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250005001419	0	40	0.0	-73.04	336.62	2.09	-70.95
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250005001420	0	40	0.0	-41.35	327.24	2.11	-39.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005001421	0	37	0.0	-59.12	315.47	1.48	-57.64
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005001422	0	38	0.0	-46.11	317.44	2.71	-43.40
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250005001423	0	38	0.0	-48.70	318.28	1.24	-47.46
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005001424	0	38	0.0	-43.64	315.90	2.72	-40.92
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005001425	0	37	0.0	-43.56	311.26	2.32	-41.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250005001426	0	40	0.0	-67.68	330.18	2.90	-64.78
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005001427	0	36	0.0	-68.15	310.58	0.89	-67.26
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250005001428	0	40	0.0	-62.68	330.04	2.86	-59.82
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005001429	1	33	0.0	-47.70	288.65	0.08	-47.62
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250005001430	1	39	0.0	-46.89	322.31	1.50	-45.39
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250005001431	1	42	0.0	-46.00	345.75	2.14	-43.86
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005001432	0	39	0.0	-73.51	332.08	1.69	-71.82
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001434	1	36	0.0	-46.16	307.10	0.89	-45.27
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001436	0	33	0.0	-44.77	289.27	1.42	-43.35
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250005001438	1	40	0.0	-53.47	330.98	1.96	-51.51
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250005001439	0	42	0.0	-75.61	353.58	2.47	-73.14
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001441	0	36	0.0	-57.45	310.83	1.98	-55.47
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005001442	0	38	0.0	-44.30	321.32	2.95	-41.35
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250005001443	1	40	0.0	-50.08	333.08	2.44	-47.64
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250005001444	0	36	0.0	-44.63	306.24	0.92	-43.71
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001445	1	42	0.0	-49.70	343.78	2.22	-47.48
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005001446	0	37	0.0	-56.72	311.29	2.13	-54.59
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250005001447	0	37	0.0	-67.86	326.50	-2.04	-69.90
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250005001448	0	40	0.0	-43.32	342.63	3.83	-39.49
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250005001449	0	40	0.0	-54.01	342.49	3.54	-50.47
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250005001450	0	39	0.0	-41.48	328.12	2.79	-38.69
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C1	REAL250005001451	0	42	0.0	-54.15	349.68	3.36	-50.79
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005001452	0	37	0.0	-41.45	320.94	2.98	-38.47
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005001453	1	33	0.0	-47.48	288.26	0.15	-47.33
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250005001454	0	40	0.0	-41.95	330.14	3.16	-38.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001455	0	36	0.0	-43.70	306.16	1.95	-41.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250005001456	1	39	0.0	-46.89	322.30	1.50	-45.39
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005001457	0	37	0.0	-44.86	311.71	2.29	-42.57
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250005001458	0	40	0.0	-41.93	330.15	3.16	-38.77
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005001459	1	33	0.0	-47.49	288.26	0.15	-47.34
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250005001460	1	39	0.0	-46.46	323.21	1.83	-44.63
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250005005111	0	39	0.0	-59.07	330.52	2.58	-56.49
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250005005112	0	33	0.0	-80.04	305.68	-1.60	-81.64
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005116	0	39	0.0	-65.99	331.17	-0.13	-66.12
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005117	1	40	0.0	-52.57	331.24	0.79	-51.78
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005118	0	37	0.0	-49.98	317.47	1.71	-48.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC1	REAL250005005119	0	35	0.0	-60.37	295.95	1.15	-59.22
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005120	0	34	0.0	-49.35	295.08	0.79	-48.56
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005121	0	37	0.0	-48.99	316.57	1.55	-47.44
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005122	0	35	0.0	-47.31	305.06	1.50	-45.81
N#CC1(CS(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250005005123	0	36	0.0	-78.85	309.36	0.16	-78.69
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005124	0	38	0.0	-51.03	307.55	1.62	-49.41
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250005005125	0	34	0.0	-93.53	314.90	-2.41	-95.94
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250005005126	0	35	0.0	-73.44	298.84	0.89	-72.55
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250005005127	0	33	0.0	-75.81	289.49	-0.41	-76.22
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250005005129	0	35	0.0	-51.79	298.30	0.03	-51.76
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C[NH2+]CCO1	REAL250005005130	0	36	0.0	-52.41	303.50	-0.66	-53.07
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250005005131	1	35	0.0	-52.86	305.79	0.44	-52.42
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250005005132	0	38	0.0	-76.20	321.74	1.69	-74.51
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005134	1	38	0.0	-53.11	330.14	0.99	-52.12
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250005005135	0	33	0.0	-74.74	289.49	-0.41	-75.15
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005136	0	40	0.0	-48.83	321.99	0.72	-48.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250005005137	0	38	0.0	-67.92	312.20	1.33	-66.59
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250005005138	1	35	0.0	-56.87	296.08	0.31	-56.56
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005139	0	34	0.0	-65.62	295.47	0.66	-64.96
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005141	0	34	0.0	-50.75	292.20	0.62	-50.13
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CC1	REAL250005005142	0	32	0.0	-73.15	282.08	-0.73	-73.88
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC[NH2+]1	REAL250005005143	0	38	0.0	-59.91	310.15	1.66	-58.25
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005144	0	34	0.0	-71.34	290.01	-0.58	-71.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250005005146	0	35	0.0	-50.85	306.80	1.22	-49.63
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250005005147	0	38	0.0	-80.07	308.68	1.36	-78.71
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005148	0	38	0.0	-49.40	318.72	1.68	-47.72
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250005005149	0	38	0.0	-63.69	308.44	1.43	-62.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250005005150	0	34	0.0	-78.01	310.68	-0.65	-78.66
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005151	0	37	0.0	-75.58	321.08	1.56	-74.02
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005154	1	40	0.0	-53.41	334.91	0.94	-52.47
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250005005155	0	38	0.0	-67.23	314.11	0.40	-66.83
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250005005156	0	39	0.0	-46.34	314.09	2.01	-44.33
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005157	0	40	0.0	-48.84	321.98	0.72	-48.12
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005158	0	41	0.0	-48.60	339.29	2.17	-46.43
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250005005159	1	30	0.0	-49.95	280.29	0.13	-49.82
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005160	0	35	0.0	-51.58	299.27	0.85	-50.73
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005162	1	38	0.0	-63.22	318.05	0.64	-62.58
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005163	1	41	0.0	-61.87	326.78	1.28	-60.59
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250005005165	1	36	0.0	-53.91	306.72	-1.63	-55.54
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005166	0	40	0.0	-50.24	326.60	0.87	-49.37
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CC1	REAL250005005167	0	41	0.0	-68.34	337.59	2.57	-65.77
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CC1	REAL250005005169	0	41	0.0	-74.07	335.16	1.35	-72.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250005005170	0	33	0.0	-50.64	285.59	-2.51	-53.15
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250005005171	1	34	0.0	-67.22	297.32	-0.78	-68.00
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005172	0	35	0.0	-49.57	306.40	-1.96	-51.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250005005173	0	36	0.0	-49.99	293.84	1.92	-48.07
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CC1	REAL250005005174	1	32	0.0	-53.80	285.04	-0.22	-54.02
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005175	1	38	0.0	-65.03	312.41	0.55	-64.48
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005176	0	38	0.0	-65.52	312.15	1.04	-64.48
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005177	0	34	0.0	-51.49	306.16	-2.19	-53.68
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005178	0	41	0.0	-72.67	322.42	1.61	-71.06
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250005005179	0	34	0.0	-84.99	310.36	-0.62	-85.61
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CC1	REAL250005005181	0	41	0.0	-68.33	337.58	2.58	-65.75
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005182	1	41	0.0	-61.53	330.52	0.85	-60.68
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CC1	REAL250005005183	0	37	0.0	-84.97	321.73	-1.35	-86.32
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005184	1	36	0.0	-60.69	313.00	-1.65	-62.34
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CC1	REAL250005005185	0	41	0.0	-67.08	325.21	1.01	-66.07
N#CC1(CS(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CC1	REAL250005005186	0	41	0.0	-64.88	335.25	1.54	-63.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250005005187	0	36	0.0	-86.06	310.12	-0.75	-86.81
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005188	0	34	0.0	-76.68	295.00	-0.59	-77.27
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250005005189	0	39	0.0	-69.68	323.15	1.67	-68.01
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250005005190	0	38	0.0	-69.41	321.74	1.94	-67.47
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC1	REAL250005005191	0	32	0.0	-61.04	284.15	0.88	-60.16
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005192	1	37	0.0	-53.91	317.31	0.43	-53.48
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]1	REAL250005005194	0	41	0.0	-66.96	335.73	2.23	-64.73
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250005005195	1	36	0.0	-62.66	307.36	-3.42	-66.08
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)[NH2+]C1	REAL250005005196	0	41	0.0	-47.92	331.70	2.26	-45.66
N#CC1(CS(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250005005198	0	34	0.0	-57.19	294.56	-1.16	-58.35
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250005005199	0	35	0.0	-77.39	299.80	-0.09	-77.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CC1	REAL250005005200	0	30	0.0	-77.07	273.56	0.01	-77.06
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250005005202	0	33	0.0	-76.97	288.73	0.92	-76.05
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005203	1	32	0.0	-50.88	288.65	-0.60	-51.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250005005205	0	39	0.0	-90.96	317.46	1.07	-89.89
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250005005207	0	35	0.0	-66.78	297.44	0.83	-65.95
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CC1	REAL250005005208	0	32	0.0	-53.57	300.31	0.14	-53.43
N#CC1(CS(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250005005209	0	36	0.0	-79.48	314.89	0.52	-78.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250005005210	0	39	0.0	-71.50	327.72	2.12	-69.38
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250005005211	0	39	0.0	-52.90	313.65	1.82	-51.08
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250005005212	0	32	0.0	-60.20	294.68	-0.82	-61.02
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250005005213	0	39	0.0	-49.28	321.28	2.07	-47.21
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005214	0	38	0.0	-59.51	311.95	1.41	-58.10
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005005215	0	41	0.0	-84.35	328.70	1.00	-83.35
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250005005216	0	39	0.0	-47.77	330.90	2.40	-45.37
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005218	1	36	0.0	-60.14	313.09	-1.66	-61.80
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005219	0	38	0.0	-51.01	307.56	1.62	-49.39
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005220	0	38	0.0	-72.94	318.13	1.47	-71.47
N#CC1(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250005005221	0	32	0.0	-84.07	300.86	-0.53	-84.60
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250005005222	0	35	0.0	-49.26	299.24	0.67	-48.59
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250005005223	0	35	0.0	-48.60	303.42	0.46	-48.14
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250005005224	0	35	0.0	-49.66	305.26	1.13	-48.53
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005225	0	41	0.0	-69.17	332.75	1.86	-67.31
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C[NH2+]1	REAL250005005226	0	38	0.0	-55.42	312.14	1.53	-53.89
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250005005227	0	32	0.0	-57.19	293.01	-0.88	-58.07
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)[NH2+]C1	REAL250005005228	0	38	0.0	-53.72	311.18	1.44	-52.28
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005229	0	34	0.0	-61.14	310.53	-0.93	-62.07
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005230	1	37	0.0	-60.48	304.04	0.06	-60.42
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250005005231	0	39	0.0	-49.69	326.41	2.04	-47.65
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250005005232	0	35	0.0	-55.60	302.88	0.70	-54.90
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)[NH2+]C1	REAL250005005233	0	38	0.0	-54.24	311.19	1.44	-52.80
N#CC1(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250005005234	0	35	0.0	-76.61	311.09	-1.71	-78.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250005005235	0	36	0.0	-52.57	307.31	1.73	-50.84
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CC1	REAL250005005236	0	41	0.0	-91.36	336.30	1.31	-90.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CC1	REAL250005005237	1	41	0.0	-62.16	320.00	0.76	-61.40
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250005005238	0	39	0.0	-54.99	314.23	1.97	-53.02
N#CC1(CS(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250005005240	0	36	0.0	-78.46	314.71	0.48	-77.98
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005241	0	35	0.0	-77.60	306.77	0.10	-77.50
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@@H]2C[C@H]([NH3+])C2)CC1	REAL250005005242	0	38	0.0	-82.08	325.66	0.87	-81.21
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250005005243	0	35	0.0	-77.98	303.48	0.01	-77.97
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250005005244	0	35	0.0	-65.02	298.66	-0.16	-65.18
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005245	1	34	0.0	-46.35	307.46	-0.97	-47.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250005005246	0	39	0.0	-62.74	335.13	1.30	-61.44
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)[NH2+]1	REAL250005005247	0	38	0.0	-46.83	318.34	1.87	-44.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250005005248	0	39	0.0	-52.95	313.72	1.62	-51.33
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250005005249	0	39	0.0	-79.47	321.01	2.16	-77.31
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250005005250	0	39	0.0	-71.86	322.16	1.75	-70.11
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005251	0	37	0.0	-73.90	314.24	0.44	-73.46
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250005005252	0	35	0.0	-73.94	304.73	0.35	-73.59
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005253	0	34	0.0	-62.40	299.75	0.82	-61.58
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250005005254	1	39	0.0	-61.73	321.02	1.09	-60.64
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005005255	0	38	0.0	-76.94	318.03	0.54	-76.40
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC[NH2+]C1	REAL250005005257	0	38	0.0	-74.44	317.87	1.35	-73.09
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005258	0	38	0.0	-49.64	319.81	1.41	-48.23
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005259	0	38	0.0	-51.23	319.69	1.35	-49.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250005005260	0	36	0.0	-58.37	306.83	-1.29	-59.66
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250005005261	1	33	0.0	-61.35	290.17	-0.10	-61.45
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250005005262	0	31	0.0	-75.45	284.30	-1.06	-76.51
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005263	0	40	0.0	-63.23	327.41	1.24	-61.99
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CCC[NH2+]1	REAL250005005264	0	41	0.0	-67.38	329.99	2.20	-65.18
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250005005265	1	38	0.0	-56.06	313.01	0.94	-55.12
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005266	1	41	0.0	-54.88	342.53	1.31	-53.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250005005269	0	39	0.0	-52.61	322.48	1.90	-50.71
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[C@@H]([NH3+])C1	REAL250005005270	0	38	0.0	-72.78	317.97	0.41	-72.37
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005271	1	38	0.0	-55.31	329.85	-1.09	-56.40
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005272	0	38	0.0	-50.19	319.89	1.40	-48.79
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250005005273	0	36	0.0	-78.26	311.69	-1.71	-79.97
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005274	0	35	0.0	-61.83	312.55	1.38	-60.45
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250005005275	0	38	0.0	-75.25	315.08	1.57	-73.68
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005276	1	40	0.0	-51.22	324.15	0.85	-50.37
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250005005277	0	38	0.0	-76.64	318.02	0.54	-76.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CC1	REAL250005005279	0	41	0.0	-86.69	327.63	0.98	-85.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250005005281	0	34	0.0	-91.41	311.27	-0.72	-92.13
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250005005282	1	31	0.0	-92.04	292.77	-1.48	-93.52
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250005005283	0	35	0.0	-71.77	298.88	-0.14	-71.91
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005005284	0	41	0.0	-63.33	336.29	0.80	-62.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250005005285	0	39	0.0	-73.19	320.36	2.25	-70.94
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250005005286	0	39	0.0	-48.78	309.79	1.16	-47.62
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250005005287	0	39	0.0	-55.14	326.42	2.22	-52.92
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250005005289	0	33	0.0	-76.56	294.94	0.03	-76.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250005005290	1	36	0.0	-63.67	313.22	0.80	-62.87
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005292	0	40	0.0	-49.52	330.58	1.00	-48.52
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)O1	REAL250005005293	0	36	0.0	-56.76	303.76	0.09	-56.67
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250005005294	0	32	0.0	-78.97	297.02	-2.59	-81.56
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250005005294	1	32	0.0	-94.77	296.92	-2.58	-97.35
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250005005295	0	38	0.0	-45.76	315.37	1.87	-43.89
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250005005296	0	39	0.0	-77.45	321.22	1.75	-75.70
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005298	0	37	0.0	-49.17	308.58	0.24	-48.93
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005299	0	37	0.0	-48.90	306.08	0.33	-48.57
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250005005300	0	38	0.0	-45.76	315.36	1.87	-43.89
CC12CC(C(=O)[N-]S(=O)(=O)CC3(C#N)CC3)(C1)[NH2+]C2	REAL250005005301	0	36	0.0	-56.54	310.86	1.02	-55.52
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005302	0	40	0.0	-49.57	330.59	1.00	-48.57
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250005005303	0	38	0.0	-75.40	315.08	1.57	-73.83
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C[NH2+]C2	REAL250005005305	0	36	0.0	-77.72	307.92	1.38	-76.34
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1=CC[NH2+]C1	REAL250005005306	0	39	0.0	-64.90	328.28	1.73	-63.17
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]C1	REAL250005005307	0	41	0.0	-51.07	323.26	2.70	-48.37
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250005005308	0	39	0.0	-71.22	325.91	2.78	-68.44
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250005005309	0	36	0.0	-53.04	298.35	-1.78	-54.82
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005310	0	34	0.0	-50.45	291.93	-0.28	-50.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005311	0	34	0.0	-50.44	291.94	-0.28	-50.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005005312	0	35	0.0	-58.43	299.47	-0.14	-58.57
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC[NH2+]C1	REAL250005005313	0	41	0.0	-76.97	329.89	1.64	-75.33
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250005005314	1	39	0.0	-55.63	324.22	1.62	-54.01
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250005005315	0	34	0.0	-82.83	300.90	-2.29	-85.12
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250005005318	0	39	0.0	-79.14	327.45	1.98	-77.16
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005319	0	35	0.0	-79.14	314.81	-0.73	-79.87
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005322	1	34	0.0	-53.94	295.85	-0.35	-54.29
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]C1	REAL250005005323	0	38	0.0	-62.32	313.47	1.19	-61.13
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005324	0	34	0.0	-77.57	299.47	-0.54	-78.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250005005325	0	34	0.0	-95.05	314.28	-0.71	-95.76
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005326	0	35	0.0	-50.56	296.32	0.38	-50.18
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250005005327	0	36	0.0	-68.11	305.28	0.19	-67.92
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005005328	0	36	0.0	-81.42	304.58	1.34	-80.08
N#CC1(CS(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250005005329	0	36	0.0	-76.32	310.61	-1.75	-78.07
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250005005330	0	39	0.0	-67.29	319.30	1.18	-66.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250005005331	0	36	0.0	-78.88	303.60	1.59	-77.29
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250005005332	0	39	0.0	-69.17	322.41	1.72	-67.45
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC([NH3+])C1	REAL250005005333	0	35	0.0	-74.29	301.91	-0.17	-74.46
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250005005334	0	36	0.0	-78.33	313.78	0.73	-77.60
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005005335	0	37	0.0	-62.70	308.61	-0.70	-63.40
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250005005336	1	33	0.0	-79.42	301.30	0.49	-78.93
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250005005337	0	39	0.0	-65.23	312.98	1.22	-64.01
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005338	0	38	0.0	-63.11	314.20	1.19	-61.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250005005339	0	38	0.0	-76.14	320.28	0.40	-75.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250005005340	0	36	0.0	-68.41	304.69	1.21	-67.20
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250005005341	0	39	0.0	-80.85	314.18	1.99	-78.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250005005342	0	36	0.0	-65.07	308.84	1.33	-63.74
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005343	0	41	0.0	-70.20	335.45	1.80	-68.40
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250005005344	0	35	0.0	-84.12	306.04	0.04	-84.08
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250005005345	0	35	0.0	-79.29	309.15	0.10	-79.19
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250005005346	0	33	0.0	-86.33	293.70	0.05	-86.28
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250005005347	0	39	0.0	-59.24	319.27	0.98	-58.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250005005348	0	33	0.0	-66.96	288.92	0.73	-66.23
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005350	1	36	0.0	-48.71	305.87	-0.28	-48.99
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250005005351	0	36	0.0	-49.90	301.13	1.38	-48.52
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250005005352	1	39	0.0	-54.49	328.38	1.61	-52.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250005005353	0	35	0.0	-90.75	319.89	-0.91	-91.66
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C[NH2+]1	REAL250005005354	0	35	0.0	-68.83	299.87	0.80	-68.03
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005355	0	43	0.0	-68.78	338.96	-0.25	-69.03
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1	REAL250005005356	0	41	0.0	-49.55	333.41	-0.38	-49.93
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005357	0	43	0.0	-61.74	337.30	-0.37	-62.11
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005358	0	41	0.0	-57.95	330.17	-0.28	-58.23
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CCC[NH2+]1	REAL250005005359	0	41	0.0	-42.48	325.96	0.56	-41.92
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005360	0	40	0.0	-66.93	325.28	-0.86	-67.79
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005361	1	37	0.0	-46.36	302.96	-1.61	-47.97
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005362	1	43	0.0	-45.10	337.91	0.08	-45.02
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005363	0	43	0.0	-72.40	346.78	-0.07	-72.47
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005364	1	40	0.0	-45.20	321.80	-0.87	-46.07
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005366	0	37	0.0	-43.63	303.97	-0.33	-43.96
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005368	0	40	0.0	-56.27	325.52	0.22	-56.05
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005369	0	40	0.0	-43.25	320.94	-0.83	-44.08
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CC[NH2+]C1	REAL250005005370	0	41	0.0	-58.55	326.98	0.34	-58.21
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005371	0	43	0.0	-40.28	342.82	1.02	-39.26
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005372	0	41	0.0	-40.25	335.64	1.23	-39.02
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005373	1	37	0.0	-46.35	302.96	-1.61	-47.96
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005374	0	40	0.0	-42.63	320.85	0.20	-42.43
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005375	1	43	0.0	-45.44	337.00	-0.26	-45.70
O=C([N-]S(=O)(=O)CCC1CCCCO1)[C@@H]1CCC[NH2+]1	REAL250005005376	0	41	0.0	-42.51	325.95	0.55	-41.96
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005377	1	37	0.0	-46.79	303.35	-1.68	-48.47
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005378	1	43	0.0	-45.48	337.91	0.07	-45.41
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005379	0	40	0.0	-42.13	325.65	0.52	-41.61
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCCO2)C1	REAL250005005380	0	41	0.0	-66.48	330.11	-0.45	-66.93
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005381	1	43	0.0	-45.60	343.30	-0.10	-45.70
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005382	0	40	0.0	-42.61	320.85	0.19	-42.42
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005383	0	40	0.0	-61.96	321.17	-0.97	-62.93
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005384	0	40	0.0	-43.76	320.94	-0.83	-44.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005385	0	40	0.0	-43.25	320.94	-0.83	-44.08
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CCC1	REAL250005005386	1	41	0.0	-52.60	327.00	-0.34	-52.94
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005387	0	41	0.0	-63.00	337.58	-1.30	-64.30
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005388	0	43	0.0	-65.39	343.25	-0.13	-65.52
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005389	0	43	0.0	-41.26	336.14	-0.27	-41.53
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005390	1	40	0.0	-44.85	321.80	-0.87	-45.72
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)C[NH2+]C1	REAL250005005392	0	41	0.0	-50.36	329.11	0.06	-50.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005393	0	41	0.0	-63.12	336.21	-1.56	-64.68
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005394	0	39	0.0	-44.15	331.40	1.01	-43.14
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005395	0	43	0.0	-40.87	342.53	1.03	-39.84
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005396	0	43	0.0	-57.01	342.92	0.91	-56.10
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005397	0	43	0.0	-43.54	337.11	0.89	-42.65
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)C1	REAL250005005398	0	41	0.0	-65.24	329.52	-0.48	-65.72
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005399	0	43	0.0	-63.19	337.47	-0.34	-63.53
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCCO1)C1CC1	REAL250005005400	1	41	0.0	-47.84	329.35	-0.14	-47.98
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005401	0	43	0.0	-68.56	342.45	-0.35	-68.91
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005402	0	40	0.0	-42.61	320.85	0.20	-42.41
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1	REAL250005005403	0	41	0.0	-50.03	331.60	1.12	-48.91
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=CC[NH2+]C1	REAL250005005404	0	39	0.0	-66.80	320.99	0.28	-66.52
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005405	1	41	0.0	-43.00	336.11	-0.35	-43.35
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005408	0	43	0.0	-53.87	347.21	1.07	-52.80
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005409	0	40	0.0	-66.91	331.75	-0.82	-67.73
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005415	0	43	0.0	-42.79	339.39	-0.03	-42.82
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005416	0	43	0.0	-42.35	339.39	-0.03	-42.38
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005418	1	43	0.0	-45.19	343.29	-0.10	-45.29
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250005005419	0	38	0.0	-63.68	314.13	-0.90	-64.58
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005420	0	45	0.0	-67.62	345.13	1.80	-65.82
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCCC2)CC1	REAL250005005421	0	43	0.0	-47.97	339.58	1.67	-46.30
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005422	0	45	0.0	-60.49	343.47	1.68	-58.81
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005423	0	43	0.0	-56.55	336.37	1.77	-54.78
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1CCC[NH2+]1	REAL250005005424	0	43	0.0	-41.13	332.86	2.64	-38.49
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005425	0	42	0.0	-65.66	331.46	1.18	-64.48
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005426	1	39	0.0	-45.22	309.13	0.44	-44.78
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005427	1	45	0.0	-44.56	343.17	1.79	-42.77
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005428	0	45	0.0	-71.14	352.95	1.97	-69.17
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005429	1	42	0.0	-43.92	327.97	1.18	-42.74
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005431	0	39	0.0	-42.56	310.14	1.71	-40.85
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005433	0	42	0.0	-55.07	331.70	2.27	-52.80
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005434	0	42	0.0	-42.18	327.11	1.21	-40.97
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1CC[NH2+]C1	REAL250005005435	0	43	0.0	-54.35	332.20	2.40	-51.95
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005436	0	45	0.0	-39.16	349.00	3.07	-36.09
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005437	0	43	0.0	-39.04	341.81	3.27	-35.77
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005438	1	39	0.0	-45.52	309.52	0.37	-45.15
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005439	0	42	0.0	-41.45	327.02	2.24	-39.21
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005440	1	45	0.0	-44.15	344.08	2.12	-42.03
O=C([N-]S(=O)(=O)CCC1CCCCC1)[C@@H]1CCC[NH2+]1	REAL250005005441	0	43	0.0	-41.33	332.12	2.60	-38.73
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005442	1	39	0.0	-45.22	309.13	0.44	-44.78
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005443	1	45	0.0	-44.60	342.77	1.78	-42.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005444	0	42	0.0	-41.10	331.83	2.56	-38.54
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCCC2)C1	REAL250005005445	0	43	0.0	-65.63	336.28	1.60	-64.03
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005446	1	45	0.0	-44.33	349.47	1.94	-42.39
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005447	0	42	0.0	-41.42	327.03	2.23	-39.19
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005448	0	42	0.0	-60.91	327.35	1.08	-59.83
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005449	0	42	0.0	-42.16	327.11	1.21	-40.95
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005450	0	42	0.0	-42.19	327.11	1.21	-40.98
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)CCC1	REAL250005005451	1	43	0.0	-50.95	333.67	1.74	-49.21
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005452	0	43	0.0	-61.83	343.76	0.74	-61.09
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005453	0	45	0.0	-64.48	349.43	1.92	-62.56
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005454	0	45	0.0	-39.79	342.39	1.79	-38.00
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005455	1	42	0.0	-43.92	327.97	1.18	-42.74
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)C[NH2+]C1	REAL250005005457	0	43	0.0	-54.41	334.72	2.11	-52.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005458	0	43	0.0	-62.83	342.38	0.49	-62.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005459	0	41	0.0	-43.06	337.57	3.06	-40.00
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005460	0	45	0.0	-39.81	348.71	3.07	-36.74
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005902	0	40	0.0	-48.10	333.53	2.17	-45.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC1	REAL250005005903	0	38	0.0	-58.31	312.05	1.58	-56.73
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005904	0	37	0.0	-47.39	311.11	1.24	-46.15
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005905	0	40	0.0	-47.05	332.62	2.00	-45.05
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005906	0	38	0.0	-45.38	321.09	1.96	-43.42
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005907	0	41	0.0	-49.32	323.57	2.08	-47.24
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CCC1	REAL250005005908	0	38	0.0	-71.81	315.24	1.34	-70.47
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CCC1	REAL250005005909	0	36	0.0	-73.74	305.53	0.05	-73.69
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CCC1	REAL250005005911	0	38	0.0	-49.82	314.32	0.49	-49.33
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CCC1	REAL250005005912	1	38	0.0	-50.89	321.80	0.90	-49.99
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CCC1	REAL250005005913	0	41	0.0	-72.99	337.29	2.13	-70.86
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005915	1	41	0.0	-51.15	346.16	1.46	-49.69
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CCC1	REAL250005005916	0	36	0.0	-72.13	305.70	0.07	-72.06
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CCC1	REAL250005005917	0	41	0.0	-66.85	327.10	1.82	-65.03
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CCC1	REAL250005005918	1	38	0.0	-55.12	312.10	0.77	-54.35
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005919	0	37	0.0	-63.55	311.49	1.12	-62.43
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005920	0	37	0.0	-48.14	308.29	1.10	-47.04
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CCC1	REAL250005005921	0	35	0.0	-72.39	298.73	-0.23	-72.62
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCC[NH2+]1	REAL250005005922	0	41	0.0	-57.49	326.20	2.13	-55.36
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005923	0	37	0.0	-69.21	306.04	-0.12	-69.33
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CCC1	REAL250005005925	0	41	0.0	-77.61	324.69	1.82	-75.79
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005926	0	41	0.0	-47.36	334.73	2.15	-45.21
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CCC1	REAL250005005927	0	41	0.0	-69.10	324.09	2.00	-67.10
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005928	0	40	0.0	-73.52	337.13	2.02	-71.50
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CCC1	REAL250005005929	0	41	0.0	-65.76	330.13	0.86	-64.90
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CCC1	REAL250005005930	1	33	0.0	-45.88	294.35	0.62	-45.26
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005931	0	38	0.0	-49.53	315.29	1.32	-48.21
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005933	1	41	0.0	-60.73	334.13	1.09	-59.64
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CCC1	REAL250005005934	0	36	0.0	-45.26	301.65	-2.05	-47.31
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CCC1	REAL250005005935	1	37	0.0	-65.36	313.34	-0.32	-65.68
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005936	0	38	0.0	-47.86	322.40	-1.49	-49.35
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CCC1	REAL250005005937	0	39	0.0	-67.90	322.19	2.10	-65.80
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CCC1	REAL250005005938	1	35	0.0	-54.88	297.92	0.08	-54.80
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005939	1	41	0.0	-61.50	329.78	1.11	-60.39
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005940	0	41	0.0	-60.74	328.37	1.51	-59.23
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005941	0	37	0.0	-74.69	311.02	-0.13	-74.82
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CCC1	REAL250005005942	0	41	0.0	-67.36	338.09	2.29	-65.07
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005943	0	34	0.0	-48.93	289.42	0.41	-48.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250005005944	0	35	0.0	-58.77	300.15	1.34	-57.43
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005945	1	40	0.0	-52.12	333.32	0.90	-51.22
N#CC1(CS(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CCC1	REAL250005005948	0	37	0.0	-54.31	311.82	-0.79	-55.10
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250005005949	0	38	0.0	-73.42	315.09	0.35	-73.07
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CCC1	REAL250005005950	0	33	0.0	-74.80	289.58	0.48	-74.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CCC1	REAL250005005951	0	36	0.0	-74.60	304.75	1.40	-73.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005952	1	35	0.0	-51.47	303.60	-0.11	-51.58
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CCC1	REAL250005005955	0	38	0.0	-64.77	313.46	1.32	-63.45
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CCC1	REAL250005005956	0	35	0.0	-58.46	310.70	-0.36	-58.82
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005957	0	41	0.0	-54.33	327.90	1.88	-52.45
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005958	0	41	0.0	-49.28	323.61	2.09	-47.19
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005959	0	41	0.0	-70.88	334.23	1.95	-68.93
N#CC1(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])CCC1	REAL250005005960	0	35	0.0	-81.98	316.88	-0.07	-82.05
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CCC1	REAL250005005961	0	38	0.0	-47.63	315.26	1.13	-46.50
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CCC1	REAL250005005962	0	38	0.0	-46.59	319.44	0.93	-45.66
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C[NH2+]1	REAL250005005963	0	41	0.0	-48.99	328.26	2.14	-46.85
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CCC1	REAL250005005964	0	35	0.0	-55.51	309.04	-0.42	-55.93
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)[NH2+]C1	REAL250005005965	0	41	0.0	-47.21	334.71	2.13	-45.08
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005966	1	40	0.0	-57.28	320.03	0.52	-56.76
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)[NH2+]C1	REAL250005005967	0	41	0.0	-52.43	327.26	1.91	-50.52
N#CC1(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])CCC1	REAL250005005968	0	38	0.0	-74.49	327.11	-1.25	-75.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CCC1	REAL250005005969	0	39	0.0	-50.79	323.52	2.18	-48.61
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005971	0	38	0.0	-75.38	322.81	0.55	-74.83
N#CC1(CS(=O)(=O)[N-]C(=O)CC[C@@H]2C[C@H]([NH3+])C2)CCC1	REAL250005005972	0	41	0.0	-79.37	341.74	1.34	-78.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CCC1	REAL250005005973	0	38	0.0	-82.07	319.93	0.50	-81.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CCC1	REAL250005005974	0	38	0.0	-64.66	314.14	0.34	-64.32
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)[NH2+]1	REAL250005005975	0	41	0.0	-44.73	334.45	2.31	-42.42
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005976	0	40	0.0	-70.93	330.26	0.90	-70.03
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CCC1	REAL250005005977	0	38	0.0	-71.64	320.76	0.80	-70.84
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005978	0	37	0.0	-60.36	315.81	1.28	-59.08
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250005005979	0	41	0.0	-74.98	334.05	1.00	-73.98
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC[NH2+]C1	REAL250005005981	0	41	0.0	-62.44	332.96	1.80	-60.64
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005982	0	41	0.0	-47.64	335.83	1.87	-45.77
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005983	0	41	0.0	-47.58	335.83	1.87	-45.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CCC1	REAL250005005984	1	36	0.0	-59.06	306.19	0.36	-58.70
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CCC1	REAL250005005985	0	34	0.0	-73.15	300.32	-0.60	-73.75
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CCC1	REAL250005005986	1	41	0.0	-53.83	329.03	1.41	-52.42
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[C@@H]([NH3+])C1	REAL250005005988	0	41	0.0	-70.75	334.18	0.89	-69.86
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005989	0	41	0.0	-49.57	335.74	1.79	-47.78
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005990	0	38	0.0	-59.79	328.58	1.84	-57.95
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CCC1	REAL250005005991	0	41	0.0	-55.75	331.25	2.03	-53.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CCC1	REAL250005005992	0	41	0.0	-74.57	334.05	1.00	-73.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CCC1	REAL250005005994	1	34	0.0	-89.94	308.79	-1.02	-90.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CCC1	REAL250005005995	0	38	0.0	-70.13	314.89	0.32	-69.81
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CCC1	REAL250005005996	0	36	0.0	-74.10	310.95	0.49	-73.61
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CCC1	REAL250005005999	0	35	0.0	-76.88	313.04	-2.13	-79.01
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CCC1	REAL250005005999	1	35	0.0	-92.60	312.94	-2.12	-94.72
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CCC1	REAL250005006000	0	41	0.0	-43.83	331.39	2.33	-41.50
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006002	0	40	0.0	-47.24	321.69	0.81	-46.43
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006003	0	40	0.0	-47.25	324.60	0.70	-46.55
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CCC1	REAL250005006004	0	41	0.0	-43.66	331.58	2.34	-41.32
CC12CC(C(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)(C1)[NH2+]C2	REAL250005006005	0	39	0.0	-54.19	326.97	1.47	-52.72
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CCC1	REAL250005006006	0	41	0.0	-73.34	331.09	2.04	-71.30
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C[NH2+]C2	REAL250005006008	0	39	0.0	-74.13	323.98	1.87	-72.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006009	0	37	0.0	-47.41	307.96	0.19	-47.22
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006010	0	37	0.0	-48.78	307.96	0.19	-48.59
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250005006011	0	38	0.0	-65.16	314.19	0.42	-64.74
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CCC1	REAL250005006012	0	37	0.0	-81.33	316.93	-1.81	-83.14
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006015	1	37	0.0	-52.17	311.88	0.11	-52.06
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]C1	REAL250005006016	0	41	0.0	-60.14	329.48	1.65	-58.49
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006017	0	37	0.0	-71.04	316.19	-0.07	-71.11
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006018	0	38	0.0	-55.41	315.87	0.82	-54.59
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CCC1	REAL250005006019	0	32	0.0	-70.03	282.70	-0.68	-70.71
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CCC1	REAL250005006020	0	39	0.0	-62.65	321.50	0.67	-61.98
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CCC1	REAL250005006021	0	39	0.0	-78.63	320.99	1.83	-76.80
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CCC1	REAL250005006022	0	39	0.0	-76.59	319.58	2.05	-74.54
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC([NH3+])C1	REAL250005006023	0	38	0.0	-73.61	317.93	0.28	-73.33
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CCC1	REAL250005006024	0	39	0.0	-74.75	327.72	1.18	-73.57
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005006025	0	41	0.0	-60.97	330.17	1.68	-59.29
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CCC1	REAL250005006026	0	41	0.0	-74.96	338.48	0.94	-74.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CCC1	REAL250005006027	0	39	0.0	-64.18	320.70	1.68	-62.50
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CCC1	REAL250005006028	0	39	0.0	-62.24	325.29	1.76	-60.48
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CCC1	REAL250005006029	0	36	0.0	-84.71	309.71	0.52	-84.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CCC1	REAL250005006030	0	36	0.0	-64.84	304.95	1.19	-63.65
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CCC1	REAL250005006031	0	39	0.0	-48.48	317.34	1.86	-46.62
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C[NH2+]1	REAL250005006032	0	38	0.0	-66.79	315.87	1.26	-65.53
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005006033	0	41	0.0	-68.45	337.64	1.13	-67.32
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005006034	0	38	0.0	-47.95	315.32	0.37	-47.58
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250005006035	1	41	0.0	-46.42	334.25	1.80	-44.62
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005006037	0	38	0.0	-45.11	316.33	1.66	-43.45
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250005006038	0	39	0.0	-54.08	324.01	1.26	-52.82
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005006039	0	41	0.0	-57.95	337.89	2.21	-55.74
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005006040	0	41	0.0	-45.00	333.30	1.19	-43.81
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005006041	0	38	0.0	-48.49	314.77	0.37	-48.12
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005006042	0	41	0.0	-43.93	333.30	2.86	-41.07
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005006043	0	38	0.0	-48.18	315.79	1.00	-47.18
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250005006044	0	41	0.0	-43.64	338.02	2.51	-41.13
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005006045	0	41	0.0	-44.02	333.22	2.17	-41.85
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005006046	0	41	0.0	-63.65	333.54	1.02	-62.63
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005006047	0	41	0.0	-45.22	333.30	1.19	-44.03
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005006048	0	41	0.0	-45.00	333.30	1.19	-43.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250005006049	1	41	0.0	-46.50	334.25	1.80	-44.70
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005006050	0	41	0.0	-43.99	333.31	2.85	-41.14
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005006051	0	39	0.0	-65.87	325.55	1.15	-64.72
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006052	1	45	0.0	-45.39	350.40	2.13	-43.26
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006053	1	45	0.0	-43.62	351.04	1.88	-41.74
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006054	0	45	0.0	-41.46	350.58	2.19	-39.27
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006055	0	43	0.0	-40.07	336.13	2.78	-37.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006056	0	45	0.0	-41.55	350.57	2.19	-39.36
O=C([N-]S(=O)(=O)CCC1CCCC1)C12CC(C1)C[NH2+]2	REAL250005006057	0	41	0.0	-49.02	326.15	2.30	-46.72
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006058	1	43	0.0	-45.07	346.70	1.95	-43.12
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006059	0	43	0.0	-56.28	331.79	2.37	-53.91
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006060	0	42	0.0	-67.60	329.55	1.24	-66.36
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006061	0	40	0.0	-48.03	323.09	1.08	-46.95
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006062	0	42	0.0	-41.92	325.15	1.26	-40.66
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006063	0	41	0.0	-79.67	330.78	1.64	-78.03
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006064	0	43	0.0	-45.26	337.62	2.08	-43.18
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006065	0	43	0.0	-59.68	340.82	2.78	-56.90
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006066	0	43	0.0	-68.97	342.07	0.57	-68.40
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006067	0	43	0.0	-60.24	341.59	1.86	-58.38
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006068	0	43	0.0	-70.60	341.92	1.82	-68.78
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006069	0	43	0.0	-39.56	331.59	1.82	-37.74
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006070	0	40	0.0	-56.63	319.87	1.18	-55.45
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005006071	0	41	0.0	-43.75	322.47	2.44	-41.31
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006072	0	41	0.0	-47.26	322.76	0.95	-46.31
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005006073	0	41	0.0	-44.17	320.23	2.33	-41.84
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC[NH2+]1	REAL250005006074	0	40	0.0	-41.20	316.37	2.05	-39.15
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC[NH2+]CC1	REAL250005006075	0	43	0.0	-65.65	334.56	2.60	-63.05
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006078	0	39	0.0	-65.62	315.88	0.63	-64.99
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC[NH2+]C1	REAL250005006079	0	43	0.0	-61.07	334.43	2.56	-58.51
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006080	1	42	0.0	-44.52	327.60	1.23	-43.29
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006081	1	45	0.0	-45.33	350.09	2.14	-43.19
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006082	0	42	0.0	-71.06	337.37	1.42	-69.64
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006084	1	39	0.0	-43.98	311.48	0.59	-43.39
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCCC1	REAL250005006088	1	43	0.0	-51.97	335.37	1.67	-50.30
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006089	0	45	0.0	-73.09	358.87	2.20	-70.89
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006091	0	39	0.0	-55.07	316.12	1.71	-53.36
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005006092	0	41	0.0	-38.69	325.07	2.74	-35.95
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006093	1	43	0.0	-48.58	337.46	2.15	-46.43
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006094	0	39	0.0	-42.14	311.53	0.66	-41.48
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006095	1	45	0.0	-48.00	349.34	2.00	-46.00
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC[NH2+]C1	REAL250005006096	0	40	0.0	-54.46	315.71	1.81	-52.65
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006097	0	40	0.0	-65.43	331.79	-2.30	-67.73
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006098	0	43	0.0	-41.14	347.01	3.53	-37.61
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006099	0	43	0.0	-51.74	346.88	3.25	-48.49
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006100	0	42	0.0	-39.19	333.41	2.52	-36.67
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006101	0	45	0.0	-51.69	354.97	3.10	-48.59
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006102	0	40	0.0	-39.23	325.33	2.69	-36.54
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1CCCC[NH2+]1	REAL250005006103	0	43	0.0	-40.25	335.03	2.78	-37.47
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006104	0	39	0.0	-41.58	310.54	1.66	-39.92
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006105	1	42	0.0	-44.32	327.60	1.54	-42.78
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CCC[NH2+]1	REAL250005006106	0	40	0.0	-41.41	315.66	2.02	-39.39
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CCCC[NH2+]1	REAL250005006107	0	43	0.0	-39.75	335.38	2.90	-36.85
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006108	1	42	0.0	-44.71	326.28	1.19	-43.52
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006109	1	45	0.0	-44.38	345.60	2.17	-42.21
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005006110	0	41	0.0	-70.55	328.46	2.63	-67.92
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006111	0	43	0.0	-38.93	336.08	2.91	-36.02
O=C([N-]S(=O)(=O)CCC1CCCC1)C1C[NH2+]CCO1	REAL250005006112	0	41	0.0	-64.16	326.62	1.29	-62.87
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006113	0	39	0.0	-41.05	316.25	2.01	-39.04
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006114	0	40	0.0	-65.63	320.19	1.03	-64.60
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006115	1	42	0.0	-44.29	333.89	1.39	-42.90
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CSC[NH2+]1	REAL250005006116	1	38	0.0	-40.56	317.42	1.84	-38.72
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006117	1	43	0.0	-46.53	346.06	-0.32	-46.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006118	0	39	0.0	-41.39	311.45	1.68	-39.71
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006119	1	45	0.0	-44.32	355.39	2.17	-42.15
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006120	0	39	0.0	-60.80	311.77	0.52	-60.28
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC[NH2+]C1	REAL250005006121	0	43	0.0	-55.61	335.10	2.32	-53.29
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006122	0	39	0.0	-42.21	310.62	0.63	-41.58
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006123	0	39	0.0	-42.31	310.63	0.63	-41.68
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006124	0	45	0.0	-41.16	346.63	1.98	-39.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250005006126	1	40	0.0	-51.11	317.18	1.15	-49.96
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC[NH2+]1	REAL250005006128	0	43	0.0	-46.38	334.99	2.58	-43.80
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006130	0	40	0.0	-61.82	328.18	0.19	-61.63
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006131	0	45	0.0	-62.64	350.33	1.84	-60.80
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006132	0	42	0.0	-64.47	333.85	1.36	-63.11
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006133	0	42	0.0	-58.89	326.44	0.92	-57.97
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(F)CC[NH2+]C1	REAL250005006134	0	40	0.0	-54.83	321.83	1.84	-52.99
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006135	1	39	0.0	-44.04	311.48	0.59	-43.45
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006136	0	43	0.0	-40.16	337.28	2.41	-37.75
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006139	0	45	0.0	-68.29	340.82	1.76	-66.53
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C[NH2+]C1	REAL250005006140	0	40	0.0	-54.47	318.23	1.53	-52.94
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006141	0	40	0.0	-65.29	323.59	-0.04	-65.33
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006142	0	38	0.0	-43.12	322.00	2.50	-40.62
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006143	0	45	0.0	-40.38	355.53	3.45	-36.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250005006144	0	43	0.0	-48.54	333.09	2.85	-45.69
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006145	0	42	0.0	-39.73	333.13	2.52	-37.21
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006146	0	45	0.0	-39.41	354.63	3.28	-36.13
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006147	0	43	0.0	-37.94	342.21	3.21	-34.73
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006148	0	43	0.0	-64.16	336.01	2.61	-61.55
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1C[NH2+]CCO1	REAL250005006149	0	41	0.0	-64.20	326.62	1.29	-62.91
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250005006151	0	43	0.0	-43.86	336.35	1.77	-42.09
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006152	1	43	0.0	-44.18	342.92	2.14	-42.04
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1C[NH2+]CCO1	REAL250005006154	0	41	0.0	-64.10	326.65	1.30	-62.80
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CCC1	REAL250005006155	1	43	0.0	-47.24	333.70	1.96	-45.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006156	0	42	0.0	-55.86	333.51	2.40	-53.46
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006157	0	42	0.0	-42.44	327.71	2.38	-40.06
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006158	0	40	0.0	-65.76	319.85	1.01	-64.75
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006159	0	42	0.0	-61.89	328.06	1.15	-60.74
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006161	0	45	0.0	-66.02	359.12	3.30	-62.72
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CSC[NH2+]1	REAL250005006162	1	38	0.0	-39.43	317.66	1.88	-37.55
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006163	0	43	0.0	-43.41	331.48	2.65	-40.76
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006165	0	41	0.0	-39.45	323.13	-0.79	-40.24
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006166	0	43	0.0	-40.29	343.52	-0.25	-40.54
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006167	1	40	0.0	-46.91	319.94	1.35	-45.56
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006168	0	42	0.0	-67.27	333.05	1.14	-66.13
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006169	0	39	0.0	-41.56	310.54	1.66	-39.90
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006170	0	40	0.0	-49.59	321.28	2.59	-47.00
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006171	1	45	0.0	-44.48	354.48	2.14	-42.34
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006174	0	43	0.0	-68.62	336.97	1.63	-66.99
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC[NH2+]C1	REAL250005006175	0	38	0.0	-66.12	310.68	1.74	-64.38
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CCC[NH2+]C1	REAL250005006176	0	41	0.0	-65.70	325.87	2.63	-63.07
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006177	1	40	0.0	-41.73	326.70	1.14	-40.59
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1CCC[NH2+]C1	REAL250005006180	0	43	0.0	-60.85	335.27	2.61	-58.24
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006181	0	40	0.0	-74.13	338.91	1.21	-72.92
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006182	0	43	0.0	-40.25	336.38	2.38	-37.87
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250005006183	0	43	0.0	-40.30	336.87	2.36	-37.94
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006184	1	45	0.0	-48.13	341.77	1.77	-46.36
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006185	0	43	0.0	-67.00	349.13	0.03	-66.97
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006186	0	43	0.0	-66.78	344.81	1.84	-64.94
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250005006187	0	43	0.0	-69.47	340.59	1.72	-67.75
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250005006188	0	43	0.0	-53.27	335.79	1.54	-51.73
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006189	0	45	0.0	-63.30	352.30	2.18	-61.12
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250005006190	0	43	0.0	-63.87	341.87	2.04	-61.83
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006191	0	42	0.0	-52.71	337.80	2.56	-50.15
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC=CC1	REAL250005006193	1	41	0.0	-50.31	327.43	1.59	-48.72
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006194	0	39	0.0	-66.24	322.35	0.68	-65.56
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006195	0	43	0.0	-52.23	350.60	3.12	-49.11
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006197	0	43	0.0	-60.44	337.32	1.52	-58.92
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3CCCC3)C[C@@H]12	REAL250005006198	0	41	0.0	-67.64	332.11	1.74	-65.90
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006202	0	45	0.0	-39.78	343.71	2.08	-37.70
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006203	0	45	0.0	-39.91	343.23	2.03	-37.88
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006205	0	42	0.0	-41.34	329.07	1.43	-39.91
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006206	0	42	0.0	-41.43	329.07	1.43	-40.00
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006207	0	43	0.0	-53.77	336.00	1.58	-52.19
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006210	1	42	0.0	-44.43	332.98	1.35	-43.08
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006211	0	42	0.0	-67.49	333.98	1.24	-66.25
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006212	0	43	0.0	-48.23	336.79	2.04	-46.19
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005006213	0	37	0.0	-62.80	303.82	0.56	-62.24
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC([NH3+])C1	REAL250005006214	0	43	0.0	-65.70	339.04	1.53	-64.17
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3CCCC3)C[C@H]12	REAL250005006215	0	41	0.0	-76.17	330.84	1.76	-74.41
O=C([N-]S(=O)(=O)CCC1CCCC1)C1C=CC[NH2+]C1	REAL250005006216	0	41	0.0	-57.86	326.04	2.44	-55.42
CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C[NH2+]1	REAL250005006217	0	43	0.0	-54.18	337.63	2.56	-51.62
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005006218	0	39	0.0	-51.48	330.52	1.01	-50.47
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005006219	0	41	0.0	-44.54	322.97	0.99	-43.55
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005006220	0	38	0.0	-68.02	313.69	0.32	-67.70
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005006221	0	35	0.0	-47.68	291.76	-0.50	-48.18
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005006222	0	41	0.0	-46.11	326.32	1.24	-44.87
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005006223	0	41	0.0	-73.45	335.19	1.11	-72.34
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006224	1	38	0.0	-46.00	319.29	0.47	-45.53
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005006225	0	35	0.0	-44.52	292.38	0.85	-43.67
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005006226	0	38	0.0	-57.20	313.94	1.40	-55.80
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005006227	0	38	0.0	-45.11	309.35	0.38	-44.73
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005006228	0	39	0.0	-56.28	323.52	1.69	-54.59
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005006229	0	41	0.0	-41.13	331.23	2.21	-38.92
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005006230	0	39	0.0	-41.08	324.05	2.41	-38.67
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005006231	0	35	0.0	-47.43	300.44	-0.28	-47.71
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005006232	0	41	0.0	-46.42	334.81	1.45	-44.97
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005006233	0	39	0.0	-44.08	315.53	1.68	-42.40
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005006234	0	35	0.0	-47.40	300.50	-0.28	-47.68
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005006235	0	41	0.0	-46.20	333.64	1.33	-44.87
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006236	0	38	0.0	-43.03	314.06	1.70	-41.33
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005006237	0	39	0.0	-67.50	327.65	0.88	-66.62
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006238	1	41	0.0	-46.59	331.71	1.06	-45.53
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005006239	0	38	0.0	-43.43	309.27	1.36	-42.07
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005006240	0	38	0.0	-63.03	309.59	0.21	-62.82
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005006241	0	38	0.0	-45.06	309.35	0.38	-44.68
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005006242	0	38	0.0	-44.84	318.43	0.53	-44.31
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005006243	0	39	0.0	-52.00	324.48	0.99	-51.01
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005006244	0	41	0.0	-66.07	331.66	1.05	-65.02
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005006245	0	41	0.0	-42.31	324.62	1.01	-41.30
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006246	1	38	0.0	-47.01	318.24	0.54	-46.47
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005006247	0	39	0.0	-57.31	324.92	1.49	-55.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006248	1	37	0.0	-44.83	319.81	2.20	-42.63
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006249	0	41	0.0	-41.75	330.95	2.19	-39.56
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005006250	0	41	0.0	-58.08	331.33	2.08	-56.00
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006251	0	41	0.0	-43.04	328.07	2.07	-40.97
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005006252	0	39	0.0	-67.54	327.64	0.88	-66.66
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005006253	0	39	0.0	-49.89	331.09	2.02	-47.87
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006256	0	41	0.0	-43.91	336.88	1.33	-42.58
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250005006257	0	41	0.0	-43.72	327.79	1.18	-42.54
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005006258	0	36	0.0	-65.86	310.54	0.51	-65.35
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006259	0	45	0.0	-65.75	352.95	1.95	-63.80
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006260	1	42	0.0	-45.72	331.02	1.13	-44.59
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006261	1	45	0.0	-44.15	349.47	1.94	-42.21
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006263	0	42	0.0	-42.76	331.64	2.48	-40.28
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006265	0	45	0.0	-55.25	353.20	3.03	-52.22
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006266	0	45	0.0	-42.36	348.60	1.98	-40.38
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006267	1	42	0.0	-45.72	331.03	1.13	-44.59
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006268	0	45	0.0	-41.69	348.53	3.01	-38.68
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006269	1	42	0.0	-45.72	331.02	1.13	-44.59
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006270	0	45	0.0	-41.23	353.32	3.33	-37.90
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006271	0	45	0.0	-41.70	348.53	3.00	-38.70
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006272	0	45	0.0	-61.07	348.85	1.84	-59.23
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006273	0	45	0.0	-42.31	348.61	1.98	-40.33
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006274	0	45	0.0	-42.35	348.62	1.98	-40.37
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006275	1	45	0.0	-44.18	349.47	1.94	-42.24
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006276	0	45	0.0	-41.69	348.52	3.01	-38.68
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCCC1	REAL250005006280	0	43	0.0	-62.92	341.80	1.91	-61.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005006281	1	44	0.0	-43.24	330.05	1.11	-42.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005006282	1	44	0.0	-43.27	330.05	1.11	-42.16
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006283	0	44	0.0	-41.03	330.49	1.45	-39.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005006284	0	42	0.0	-38.99	315.75	2.10	-36.89
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006285	0	44	0.0	-41.02	330.49	1.45	-39.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005006286	0	45	0.0	-37.12	332.42	2.82	-34.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005006287	0	43	0.0	-72.14	326.82	1.55	-70.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250005006288	0	45	0.0	-47.89	329.40	2.68	-45.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005006289	0	43	0.0	-47.75	320.59	2.33	-45.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005006291	0	40	0.0	-48.26	306.07	1.56	-46.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005006292	0	43	0.0	-46.63	321.06	2.14	-44.49
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006293	1	42	0.0	-44.62	325.71	1.17	-43.45
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006294	0	47	0.0	-41.03	351.99	2.23	-38.80
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006295	0	47	0.0	-41.06	351.99	2.23	-38.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005006296	0	45	0.0	-59.38	338.81	2.84	-56.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005006297	0	42	0.0	-55.74	311.71	1.63	-54.11
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005006298	0	43	0.0	-73.07	320.69	2.70	-70.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005006299	0	41	0.0	-67.44	308.57	0.47	-66.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250005006300	0	47	0.0	-49.47	338.74	1.23	-48.24
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005006301	0	45	0.0	-59.42	332.68	1.97	-57.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005006302	0	39	0.0	-47.56	303.01	0.34	-47.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005006303	0	41	0.0	-60.27	303.28	0.24	-60.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005006304	0	40	0.0	-79.42	310.70	0.90	-78.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005006305	0	42	0.0	-44.70	317.55	1.33	-43.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250005006306	0	47	0.0	-44.88	338.12	2.12	-42.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005006307	1	42	0.0	-50.04	333.72	1.13	-48.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005006308	0	45	0.0	-67.32	331.38	1.46	-65.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250005006309	0	45	0.0	-45.33	330.07	3.15	-42.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005006310	0	42	0.0	-59.36	320.77	2.04	-57.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005006311	0	39	0.0	-77.42	315.64	0.24	-77.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005006313	0	42	0.0	-56.53	319.68	-0.22	-56.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005006314	0	42	0.0	-58.31	321.67	1.05	-57.26
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005006315	0	43	0.0	-83.47	331.80	1.61	-81.86
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006316	0	45	0.0	-56.04	335.69	2.53	-53.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005006317	0	42	0.0	-70.94	319.88	0.98	-69.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005006318	0	42	0.0	-62.81	319.60	1.86	-60.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005006319	0	43	0.0	-50.79	323.32	-0.95	-51.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005006321	0	42	0.0	-38.71	311.54	1.06	-37.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005006322	0	45	0.0	-67.70	335.09	1.50	-66.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005006323	0	45	0.0	-45.39	324.21	1.48	-43.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005006324	0	45	0.0	-56.82	328.56	1.28	-55.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005006325	0	45	0.0	-68.62	335.94	1.57	-67.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250005006326	0	45	0.0	-63.04	335.47	2.55	-60.49
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005006327	0	39	0.0	-56.37	299.79	0.44	-55.93
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005006328	0	43	0.0	-63.72	322.33	0.44	-63.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005006329	0	40	0.0	-43.29	301.54	1.67	-41.62
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005006330	0	40	0.0	-46.42	302.65	0.20	-46.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005006332	0	45	0.0	-52.40	348.48	3.34	-49.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005006333	1	38	0.0	-55.67	306.24	-3.32	-58.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005006334	0	39	0.0	-57.98	311.25	0.56	-57.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005006335	0	40	0.0	-43.54	300.12	1.58	-41.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250005006336	0	45	0.0	-53.16	335.96	2.40	-50.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005006337	0	43	0.0	-34.87	311.58	3.08	-31.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005006338	0	43	0.0	-58.47	314.51	1.96	-56.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005006339	0	43	0.0	-47.09	321.34	2.64	-44.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005006340	0	39	0.0	-40.72	296.25	1.28	-39.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005006341	0	42	0.0	-65.37	314.48	1.86	-63.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005006344	0	38	0.0	-65.53	294.88	-0.15	-65.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005006345	0	42	0.0	-87.01	332.40	2.15	-84.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005006346	0	42	0.0	-60.51	314.34	1.82	-58.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005006347	1	41	0.0	-43.61	307.51	0.78	-42.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005006348	1	44	0.0	-44.82	329.09	1.37	-43.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005006349	0	41	0.0	-71.16	316.38	0.64	-70.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006351	1	38	0.0	-43.42	291.40	-0.15	-43.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250005006353	0	47	0.0	-42.88	343.58	2.97	-39.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005006355	0	47	0.0	-75.63	359.38	2.21	-73.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005006357	1	42	0.0	-51.08	315.29	0.93	-50.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005006358	0	42	0.0	-76.74	332.40	2.15	-74.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005006359	0	44	0.0	-73.24	337.88	1.43	-71.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005006364	0	45	0.0	-63.17	332.14	2.54	-60.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005006365	0	38	0.0	-54.78	295.13	0.93	-53.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005006366	0	40	0.0	-41.59	305.58	1.92	-39.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005006367	1	42	0.0	-48.84	315.96	1.40	-47.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005006368	0	38	0.0	-41.75	290.54	-0.11	-41.86
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006369	1	44	0.0	-47.35	328.08	1.18	-46.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005006370	0	39	0.0	-54.07	295.64	1.07	-53.00
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005006371	0	39	0.0	-65.52	310.80	-3.09	-68.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005006372	0	44	0.0	-62.71	327.88	-0.29	-63.00
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005006373	0	42	0.0	-40.53	326.93	2.79	-37.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005006374	0	45	0.0	-59.36	328.57	1.32	-58.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005006375	0	42	0.0	-51.42	326.80	2.50	-48.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005006377	0	41	0.0	-38.65	312.42	1.73	-36.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005006378	0	44	0.0	-51.46	333.98	2.31	-49.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005006379	0	39	0.0	-38.58	305.24	1.95	-36.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005006380	0	42	0.0	-39.26	314.45	2.13	-37.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250005006381	1	42	0.0	-46.90	336.13	1.08	-45.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005006382	0	38	0.0	-40.99	290.46	0.91	-40.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005006383	1	41	0.0	-43.61	307.52	0.79	-42.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005006384	0	39	0.0	-40.88	295.56	1.28	-39.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005006386	0	42	0.0	-39.29	314.46	2.13	-37.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250005006387	1	42	0.0	-46.90	336.14	1.08	-45.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005006388	1	41	0.0	-43.62	307.52	0.79	-42.83
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006389	1	44	0.0	-43.82	325.52	1.42	-42.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005006390	0	40	0.0	-69.99	308.18	1.87	-68.12
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005006391	0	42	0.0	-38.51	316.00	2.17	-36.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005006392	0	40	0.0	-63.62	306.54	0.55	-63.07
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006393	0	38	0.0	-40.56	295.25	1.24	-39.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005006394	0	39	0.0	-65.49	299.70	0.26	-65.23
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006395	1	41	0.0	-43.86	312.90	0.61	-43.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005006396	1	37	0.0	-39.91	297.34	1.10	-38.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250005006397	1	42	0.0	-46.07	325.07	-1.10	-47.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005006398	0	38	0.0	-40.99	290.46	0.92	-40.07
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006399	1	44	0.0	-43.85	334.40	1.39	-42.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005006401	0	45	0.0	-49.74	332.07	2.53	-47.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005006402	0	38	0.0	-60.56	290.78	-0.25	-60.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005006403	0	45	0.0	-53.49	328.19	2.22	-51.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005006404	0	45	0.0	-43.12	328.18	2.45	-40.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005006405	0	42	0.0	-55.25	315.01	1.58	-53.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250005006406	0	45	0.0	-49.58	329.60	2.85	-46.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005006407	0	38	0.0	-41.74	290.54	-0.11	-41.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005006408	0	38	0.0	-41.76	290.55	-0.12	-41.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005006409	0	45	0.0	-77.09	335.08	1.51	-75.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005006410	0	45	0.0	-59.30	328.56	1.32	-57.98
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005006411	0	44	0.0	-40.70	325.65	1.19	-39.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005006413	1	39	0.0	-50.20	297.12	0.39	-49.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005006415	0	42	0.0	-46.18	314.48	2.03	-44.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005006416	0	43	0.0	-39.30	323.51	0.43	-38.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005006419	0	39	0.0	-61.75	307.19	-0.59	-62.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005006420	0	44	0.0	-62.37	329.34	1.06	-61.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005006421	0	41	0.0	-64.25	312.86	0.59	-63.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005006422	0	45	0.0	-38.27	326.17	2.62	-35.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005006423	0	41	0.0	-58.57	305.45	0.14	-58.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005006424	0	39	0.0	-80.26	315.33	0.24	-80.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005006425	0	43	0.0	-44.27	319.52	2.14	-42.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005006426	0	39	0.0	-54.55	301.75	1.09	-53.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005006427	0	44	0.0	-60.60	327.44	-0.59	-61.19
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006428	1	38	0.0	-43.41	291.40	-0.16	-43.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005006429	0	42	0.0	-39.82	316.30	1.63	-38.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005006431	0	43	0.0	-58.83	326.43	2.22	-56.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005006433	0	44	0.0	-68.14	319.83	0.99	-67.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005006434	0	43	0.0	-58.83	328.44	2.43	-56.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005006435	0	39	0.0	-53.94	298.14	0.79	-53.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005006436	0	39	0.0	-62.25	305.82	-0.85	-63.10
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006437	0	37	0.0	-42.57	301.00	1.73	-40.84
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250005006441	0	46	0.0	-60.91	346.27	0.81	-60.10
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006442	1	47	0.0	-43.21	348.28	1.76	-41.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005006443	0	44	0.0	-39.92	334.54	2.66	-37.26
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005006444	0	42	0.0	-47.75	313.01	2.10	-45.65
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006445	0	41	0.0	-39.35	312.14	1.75	-37.60
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006446	0	44	0.0	-39.05	333.64	2.51	-36.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005006447	0	42	0.0	-37.26	322.12	2.46	-34.80
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005006448	0	43	0.0	-68.90	326.42	1.11	-67.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250005006449	0	45	0.0	-56.48	330.82	2.43	-54.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005006450	0	42	0.0	-63.90	315.90	1.86	-62.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005006451	0	40	0.0	-63.60	306.54	0.56	-63.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005006453	0	42	0.0	-42.58	314.13	0.94	-41.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005006454	0	43	0.0	-44.66	320.55	0.31	-44.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005006455	1	42	0.0	-43.61	322.84	1.40	-42.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005006456	0	45	0.0	-65.57	338.33	2.63	-62.94
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006458	1	45	0.0	-44.36	347.21	1.95	-42.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005006459	0	40	0.0	-63.64	306.54	0.55	-63.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005006460	0	47	0.0	-39.33	339.04	1.67	-37.66